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 Set 1.1: A 37 ASN : amide:sc= -0.0356 K(o=0.053,f=-0.88) USER MOD Set 1.2: A 41 LYS NZ :NH3+ -167:sc= 0.0884 (180deg=0) USER MOD Single : A 16 THR OG1 : rot -139:sc= -5.13! USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc=-0.00881 X(o=-0.0088,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 34 HIS : no HD1:sc= -0.356 K(o=-0.36,f=-2!) 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 39 TYR OH : rot 0:sc= -1.58 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 HIS : no HE2:sc= -3.59 K(o=-3.6,f=-8!) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 THR OG1 : rot 180:sc= 0.0416 USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 72 LYS NZ :NH3+ -153:sc= -0.474 (180deg=-1.65!) USER MOD ----------------------------------------------------------------- ATOM 202 N GLY A 13 8.662 0.541 7.800 1.00 1.53 N ATOM 203 CA GLY A 13 9.354 1.400 6.795 1.00 1.72 C ATOM 204 C GLY A 13 9.438 0.664 5.455 1.00 2.08 C ATOM 205 O GLY A 13 10.345 0.882 4.675 1.00 3.69 O ATOM 0 HA2 GLY A 13 8.814 2.339 6.672 1.00 1.72 H new ATOM 0 HA3 GLY A 13 10.355 1.652 7.146 1.00 1.72 H new ATOM 209 N GLY A 14 8.495 -0.202 5.183 1.00 1.30 N ATOM 210 CA GLY A 14 8.506 -0.953 3.893 1.00 1.52 C ATOM 211 C GLY A 14 7.086 -1.003 3.330 1.00 1.23 C ATOM 212 O GLY A 14 6.606 -2.042 2.917 1.00 1.30 O ATOM 0 H GLY A 14 7.715 -0.421 5.802 1.00 1.30 H new ATOM 0 HA2 GLY A 14 9.175 -0.469 3.182 1.00 1.52 H new ATOM 0 HA3 GLY A 14 8.884 -1.963 4.049 1.00 1.52 H new ATOM 216 N ILE A 15 6.410 0.116 3.321 1.00 0.99 N ATOM 217 CA ILE A 15 5.015 0.156 2.799 1.00 0.75 C ATOM 218 C ILE A 15 5.020 0.204 1.280 1.00 0.65 C ATOM 219 O ILE A 15 4.534 -0.689 0.619 1.00 0.66 O ATOM 220 CB ILE A 15 4.323 1.423 3.305 1.00 0.61 C ATOM 221 CG1 ILE A 15 4.318 1.421 4.833 1.00 0.75 C ATOM 222 CG2 ILE A 15 2.879 1.474 2.781 1.00 0.60 C ATOM 223 CD1 ILE A 15 3.674 2.710 5.331 1.00 1.03 C ATOM 0 H ILE A 15 6.769 1.010 3.656 1.00 0.99 H new ATOM 0 HA ILE A 15 4.492 -0.738 3.141 1.00 0.75 H new ATOM 0 HB ILE A 15 4.862 2.299 2.944 1.00 0.61 H new ATOM 0 HG12 ILE A 15 3.768 0.557 5.206 1.00 0.75 H new ATOM 0 HG13 ILE A 15 5.337 1.338 5.212 1.00 0.75 H new ATOM 0 HG21 ILE A 15 2.392 2.379 3.145 1.00 0.60 H new ATOM 0 HG22 ILE A 15 2.887 1.480 1.691 1.00 0.60 H new ATOM 0 HG23 ILE A 15 2.332 0.600 3.135 1.00 0.60 H new ATOM 0 HD11 ILE A 15 3.667 2.716 6.421 1.00 1.03 H new ATOM 0 HD12 ILE A 15 4.243 3.565 4.967 1.00 1.03 H new ATOM 0 HD13 ILE A 15 2.651 2.772 4.961 1.00 1.03 H new ATOM 235 N THR A 16 5.519 1.277 0.732 1.00 0.70 N ATOM 236 CA THR A 16 5.514 1.444 -0.741 1.00 0.81 C ATOM 237 C THR A 16 6.170 0.240 -1.432 1.00 0.92 C ATOM 238 O THR A 16 5.868 -0.076 -2.566 1.00 1.02 O ATOM 239 CB THR A 16 6.276 2.716 -1.103 1.00 0.91 C ATOM 240 OG1 THR A 16 6.335 2.840 -2.516 1.00 1.22 O ATOM 241 CG2 THR A 16 7.695 2.648 -0.532 1.00 0.97 C ATOM 0 H THR A 16 5.934 2.051 1.251 1.00 0.70 H new ATOM 0 HA THR A 16 4.481 1.514 -1.081 1.00 0.81 H new ATOM 0 HB THR A 16 5.763 3.581 -0.682 1.00 0.91 H new ATOM 0 HG1 THR A 16 7.226 3.152 -2.780 1.00 1.22 H new ATOM 0 HG21 THR A 16 8.236 3.558 -0.792 1.00 0.97 H new ATOM 0 HG22 THR A 16 7.647 2.553 0.553 1.00 0.97 H new ATOM 0 HG23 THR A 16 8.214 1.785 -0.949 1.00 0.97 H new ATOM 249 N ASP A 17 7.073 -0.423 -0.753 1.00 0.99 N ATOM 250 CA ASP A 17 7.765 -1.599 -1.360 1.00 1.13 C ATOM 251 C ASP A 17 6.843 -2.821 -1.336 1.00 0.94 C ATOM 252 O ASP A 17 6.606 -3.447 -2.352 1.00 1.00 O ATOM 253 CB ASP A 17 9.034 -1.905 -0.561 1.00 1.36 C ATOM 254 CG ASP A 17 10.157 -0.968 -1.007 1.00 2.27 C ATOM 255 OD1 ASP A 17 10.629 -1.129 -2.120 1.00 3.08 O ATOM 256 OD2 ASP A 17 10.525 -0.104 -0.227 1.00 3.12 O ATOM 0 H ASP A 17 7.361 -0.198 0.199 1.00 0.99 H new ATOM 0 HA ASP A 17 8.024 -1.368 -2.393 1.00 1.13 H new ATOM 0 HB2 ASP A 17 8.844 -1.780 0.505 1.00 1.36 H new ATOM 0 HB3 ASP A 17 9.330 -2.943 -0.713 1.00 1.36 H new ATOM 261 N MET A 18 6.329 -3.170 -0.184 1.00 0.84 N ATOM 262 CA MET A 18 5.426 -4.358 -0.085 1.00 0.76 C ATOM 263 C MET A 18 4.189 -4.161 -0.971 1.00 0.60 C ATOM 264 O MET A 18 3.557 -5.120 -1.388 1.00 0.59 O ATOM 265 CB MET A 18 4.990 -4.542 1.371 1.00 0.94 C ATOM 266 CG MET A 18 6.122 -5.196 2.164 1.00 1.74 C ATOM 267 SD MET A 18 5.457 -5.920 3.685 1.00 2.21 S ATOM 268 CE MET A 18 5.804 -7.650 3.284 1.00 2.05 C ATOM 0 H MET A 18 6.496 -2.682 0.696 1.00 0.84 H new ATOM 0 HA MET A 18 5.964 -5.244 -0.424 1.00 0.76 H new ATOM 0 HB2 MET A 18 4.734 -3.578 1.810 1.00 0.94 H new ATOM 0 HB3 MET A 18 4.094 -5.161 1.418 1.00 0.94 H new ATOM 0 HG2 MET A 18 6.603 -5.967 1.562 1.00 1.74 H new ATOM 0 HG3 MET A 18 6.886 -4.456 2.405 1.00 1.74 H new ATOM 0 HE1 MET A 18 5.469 -8.287 4.102 1.00 2.05 H new ATOM 0 HE2 MET A 18 5.277 -7.925 2.370 1.00 2.05 H new ATOM 0 HE3 MET A 18 6.876 -7.782 3.138 1.00 2.05 H new ATOM 278 N LEU A 19 3.853 -2.934 -1.287 1.00 0.56 N ATOM 279 CA LEU A 19 2.677 -2.684 -2.162 1.00 0.51 C ATOM 280 C LEU A 19 3.110 -2.999 -3.584 1.00 0.49 C ATOM 281 O LEU A 19 2.412 -3.644 -4.347 1.00 0.54 O ATOM 282 CB LEU A 19 2.244 -1.219 -2.054 1.00 0.62 C ATOM 283 CG LEU A 19 1.026 -1.113 -1.134 1.00 0.56 C ATOM 284 CD1 LEU A 19 1.450 -1.373 0.311 1.00 2.00 C ATOM 285 CD2 LEU A 19 0.425 0.288 -1.244 1.00 1.81 C ATOM 0 H LEU A 19 4.346 -2.098 -0.974 1.00 0.56 H new ATOM 0 HA LEU A 19 1.831 -3.304 -1.867 1.00 0.51 H new ATOM 0 HB2 LEU A 19 3.062 -0.615 -1.662 1.00 0.62 H new ATOM 0 HB3 LEU A 19 2.002 -0.826 -3.042 1.00 0.62 H new ATOM 0 HG LEU A 19 0.283 -1.853 -1.431 1.00 0.56 H new ATOM 0 HD11 LEU A 19 0.581 -1.297 0.964 1.00 2.00 H new ATOM 0 HD12 LEU A 19 1.877 -2.373 0.391 1.00 2.00 H new ATOM 0 HD13 LEU A 19 2.194 -0.635 0.610 1.00 2.00 H new ATOM 0 HD21 LEU A 19 -0.443 0.364 -0.589 1.00 1.81 H new ATOM 0 HD22 LEU A 19 1.169 1.027 -0.948 1.00 1.81 H new ATOM 0 HD23 LEU A 19 0.119 0.473 -2.274 1.00 1.81 H new ATOM 297 N VAL A 20 4.293 -2.567 -3.923 1.00 0.53 N ATOM 298 CA VAL A 20 4.848 -2.845 -5.269 1.00 0.56 C ATOM 299 C VAL A 20 5.093 -4.357 -5.408 1.00 0.54 C ATOM 300 O VAL A 20 5.215 -4.867 -6.503 1.00 0.61 O ATOM 301 CB VAL A 20 6.167 -2.083 -5.421 1.00 0.64 C ATOM 302 CG1 VAL A 20 6.758 -2.341 -6.804 1.00 0.76 C ATOM 303 CG2 VAL A 20 5.911 -0.584 -5.254 1.00 0.68 C ATOM 0 H VAL A 20 4.905 -2.025 -3.312 1.00 0.53 H new ATOM 0 HA VAL A 20 4.151 -2.524 -6.043 1.00 0.56 H new ATOM 0 HB VAL A 20 6.868 -2.425 -4.659 1.00 0.64 H new ATOM 0 HG11 VAL A 20 7.696 -1.796 -6.906 1.00 0.76 H new ATOM 0 HG12 VAL A 20 6.943 -3.408 -6.927 1.00 0.76 H new ATOM 0 HG13 VAL A 20 6.057 -2.003 -7.568 1.00 0.76 H new ATOM 0 HG21 VAL A 20 6.850 -0.040 -5.362 1.00 0.68 H new ATOM 0 HG22 VAL A 20 5.207 -0.248 -6.016 1.00 0.68 H new ATOM 0 HG23 VAL A 20 5.493 -0.394 -4.265 1.00 0.68 H new ATOM 313 N GLU A 21 5.163 -5.074 -4.305 1.00 0.54 N ATOM 314 CA GLU A 21 5.391 -6.545 -4.376 1.00 0.60 C ATOM 315 C GLU A 21 4.128 -7.216 -4.911 1.00 0.59 C ATOM 316 O GLU A 21 4.184 -8.055 -5.799 1.00 0.64 O ATOM 317 CB GLU A 21 5.707 -7.084 -2.980 1.00 0.71 C ATOM 318 CG GLU A 21 6.275 -8.500 -3.097 1.00 1.31 C ATOM 319 CD GLU A 21 5.125 -9.508 -3.165 1.00 2.72 C ATOM 320 OE1 GLU A 21 4.223 -9.403 -2.351 1.00 3.87 O ATOM 321 OE2 GLU A 21 5.167 -10.367 -4.031 1.00 3.59 O ATOM 0 H GLU A 21 5.071 -4.697 -3.362 1.00 0.54 H new ATOM 0 HA GLU A 21 6.231 -6.757 -5.038 1.00 0.60 H new ATOM 0 HB2 GLU A 21 6.425 -6.433 -2.481 1.00 0.71 H new ATOM 0 HB3 GLU A 21 4.805 -7.092 -2.369 1.00 0.71 H new ATOM 0 HG2 GLU A 21 6.897 -8.581 -3.988 1.00 1.31 H new ATOM 0 HG3 GLU A 21 6.914 -8.719 -2.242 1.00 1.31 H new ATOM 328 N LEU A 22 2.976 -6.849 -4.391 1.00 0.63 N ATOM 329 CA LEU A 22 1.711 -7.468 -4.894 1.00 0.70 C ATOM 330 C LEU A 22 1.592 -7.207 -6.395 1.00 0.69 C ATOM 331 O LEU A 22 1.151 -8.055 -7.143 1.00 0.77 O ATOM 332 CB LEU A 22 0.492 -6.883 -4.177 1.00 0.93 C ATOM 333 CG LEU A 22 -0.636 -7.923 -4.181 1.00 1.05 C ATOM 334 CD1 LEU A 22 -1.809 -7.418 -3.348 1.00 1.72 C ATOM 335 CD2 LEU A 22 -1.112 -8.168 -5.616 1.00 1.74 C ATOM 0 H LEU A 22 2.861 -6.157 -3.650 1.00 0.63 H new ATOM 0 HA LEU A 22 1.743 -8.540 -4.697 1.00 0.70 H new ATOM 0 HB2 LEU A 22 0.751 -6.612 -3.153 1.00 0.93 H new ATOM 0 HB3 LEU A 22 0.164 -5.970 -4.675 1.00 0.93 H new ATOM 0 HG LEU A 22 -0.258 -8.853 -3.756 1.00 1.05 H new ATOM 0 HD11 LEU A 22 -2.607 -8.161 -3.355 1.00 1.72 H new ATOM 0 HD12 LEU A 22 -1.481 -7.248 -2.323 1.00 1.72 H new ATOM 0 HD13 LEU A 22 -2.180 -6.484 -3.770 1.00 1.72 H new ATOM 0 HD21 LEU A 22 -1.913 -8.907 -5.612 1.00 1.74 H new ATOM 0 HD22 LEU A 22 -1.481 -7.235 -6.041 1.00 1.74 H new ATOM 0 HD23 LEU A 22 -0.281 -8.536 -6.217 1.00 1.74 H new ATOM 347 N ALA A 23 1.999 -6.045 -6.840 1.00 0.69 N ATOM 348 CA ALA A 23 1.926 -5.741 -8.297 1.00 0.83 C ATOM 349 C ALA A 23 2.972 -6.585 -9.030 1.00 0.89 C ATOM 350 O ALA A 23 2.783 -6.976 -10.168 1.00 1.08 O ATOM 351 CB ALA A 23 2.201 -4.259 -8.534 1.00 0.97 C ATOM 0 H ALA A 23 2.377 -5.298 -6.258 1.00 0.69 H new ATOM 0 HA ALA A 23 0.930 -5.977 -8.672 1.00 0.83 H new ATOM 0 HB1 ALA A 23 2.146 -4.045 -9.601 1.00 0.97 H new ATOM 0 HB2 ALA A 23 1.458 -3.662 -8.005 1.00 0.97 H new ATOM 0 HB3 ALA A 23 3.196 -4.010 -8.165 1.00 0.97 H new ATOM 357 N ASN A 24 4.066 -6.886 -8.377 1.00 0.80 N ATOM 358 CA ASN A 24 5.124 -7.725 -9.012 1.00 0.96 C ATOM 359 C ASN A 24 4.554 -9.116 -9.318 1.00 0.95 C ATOM 360 O ASN A 24 5.107 -9.846 -10.116 1.00 1.08 O ATOM 361 CB ASN A 24 6.319 -7.856 -8.063 1.00 1.12 C ATOM 362 CG ASN A 24 7.381 -6.818 -8.429 1.00 1.38 C ATOM 363 OD1 ASN A 24 8.552 -7.131 -8.509 1.00 2.36 O ATOM 364 ND2 ASN A 24 7.019 -5.584 -8.656 1.00 2.68 N ATOM 0 H ASN A 24 4.272 -6.584 -7.425 1.00 0.80 H new ATOM 0 HA ASN A 24 5.453 -7.254 -9.938 1.00 0.96 H new ATOM 0 HB2 ASN A 24 5.995 -7.712 -7.032 1.00 1.12 H new ATOM 0 HB3 ASN A 24 6.739 -8.860 -8.128 1.00 1.12 H new ATOM 0 HD21 ASN A 24 7.719 -4.884 -8.900 1.00 2.68 H new ATOM 0 HD22 ASN A 24 6.036 -5.320 -8.589 1.00 2.68 H new ATOM 371 N PHE A 25 3.447 -9.480 -8.684 1.00 0.87 N ATOM 372 CA PHE A 25 2.793 -10.821 -8.915 1.00 0.94 C ATOM 373 C PHE A 25 2.869 -11.234 -10.394 1.00 1.07 C ATOM 374 O PHE A 25 3.356 -12.298 -10.722 1.00 1.26 O ATOM 375 CB PHE A 25 1.322 -10.716 -8.491 1.00 0.85 C ATOM 376 CG PHE A 25 1.164 -11.161 -7.056 1.00 0.91 C ATOM 377 CD1 PHE A 25 1.965 -10.606 -6.053 1.00 1.89 C ATOM 378 CD2 PHE A 25 0.203 -12.123 -6.729 1.00 2.14 C ATOM 379 CE1 PHE A 25 1.806 -11.014 -4.724 1.00 2.12 C ATOM 380 CE2 PHE A 25 0.043 -12.533 -5.402 1.00 2.17 C ATOM 381 CZ PHE A 25 0.844 -11.977 -4.398 1.00 1.37 C ATOM 0 H PHE A 25 2.964 -8.891 -8.005 1.00 0.87 H new ATOM 0 HA PHE A 25 3.316 -11.577 -8.330 1.00 0.94 H new ATOM 0 HB2 PHE A 25 0.976 -9.688 -8.602 1.00 0.85 H new ATOM 0 HB3 PHE A 25 0.703 -11.333 -9.142 1.00 0.85 H new ATOM 0 HD1 PHE A 25 2.707 -9.862 -6.304 1.00 1.89 H new ATOM 0 HD2 PHE A 25 -0.417 -12.550 -7.503 1.00 2.14 H new ATOM 0 HE1 PHE A 25 2.426 -10.586 -3.950 1.00 2.12 H new ATOM 0 HE2 PHE A 25 -0.698 -13.278 -5.152 1.00 2.17 H new ATOM 0 HZ PHE A 25 0.720 -12.291 -3.372 1.00 1.37 H new ATOM 391 N GLU A 26 2.412 -10.384 -11.283 1.00 1.14 N ATOM 392 CA GLU A 26 2.469 -10.693 -12.755 1.00 1.34 C ATOM 393 C GLU A 26 1.959 -12.115 -13.047 1.00 1.36 C ATOM 394 O GLU A 26 2.344 -12.730 -14.023 1.00 1.64 O ATOM 395 CB GLU A 26 3.916 -10.570 -13.237 1.00 1.54 C ATOM 396 CG GLU A 26 4.322 -9.095 -13.267 1.00 2.24 C ATOM 397 CD GLU A 26 5.371 -8.875 -14.359 1.00 2.47 C ATOM 398 OE1 GLU A 26 6.199 -9.752 -14.543 1.00 2.73 O ATOM 399 OE2 GLU A 26 5.327 -7.833 -14.993 1.00 3.33 O ATOM 0 H GLU A 26 1.998 -9.481 -11.053 1.00 1.14 H new ATOM 0 HA GLU A 26 1.829 -9.984 -13.280 1.00 1.34 H new ATOM 0 HB2 GLU A 26 4.579 -11.127 -12.575 1.00 1.54 H new ATOM 0 HB3 GLU A 26 4.017 -11.006 -14.231 1.00 1.54 H new ATOM 0 HG2 GLU A 26 3.449 -8.471 -13.456 1.00 2.24 H new ATOM 0 HG3 GLU A 26 4.723 -8.798 -12.298 1.00 2.24 H new ATOM 406 N LYS A 27 1.100 -12.631 -12.209 1.00 1.33 N ATOM 407 CA LYS A 27 0.560 -14.005 -12.427 1.00 1.50 C ATOM 408 C LYS A 27 -0.842 -14.077 -11.825 1.00 1.60 C ATOM 409 O LYS A 27 -1.832 -14.022 -12.530 1.00 1.69 O ATOM 410 CB LYS A 27 1.471 -15.029 -11.744 1.00 1.72 C ATOM 411 CG LYS A 27 2.489 -15.567 -12.752 1.00 1.99 C ATOM 412 CD LYS A 27 3.536 -16.408 -12.019 1.00 2.84 C ATOM 413 CE LYS A 27 4.466 -17.070 -13.037 1.00 3.47 C ATOM 414 NZ LYS A 27 5.463 -17.914 -12.321 1.00 4.53 N ATOM 0 H LYS A 27 0.747 -12.157 -11.378 1.00 1.33 H new ATOM 0 HA LYS A 27 0.518 -14.227 -13.493 1.00 1.50 H new ATOM 0 HB2 LYS A 27 1.987 -14.567 -10.903 1.00 1.72 H new ATOM 0 HB3 LYS A 27 0.876 -15.848 -11.341 1.00 1.72 H new ATOM 0 HG2 LYS A 27 1.985 -16.171 -13.507 1.00 1.99 H new ATOM 0 HG3 LYS A 27 2.971 -14.741 -13.274 1.00 1.99 H new ATOM 0 HD2 LYS A 27 4.112 -15.779 -11.340 1.00 2.84 H new ATOM 0 HD3 LYS A 27 3.046 -17.168 -11.411 1.00 2.84 H new ATOM 0 HE2 LYS A 27 3.888 -17.680 -13.731 1.00 3.47 H new ATOM 0 HE3 LYS A 27 4.975 -16.310 -13.629 1.00 3.47 H new ATOM 0 HZ1 LYS A 27 6.096 -18.365 -13.012 1.00 4.53 H new ATOM 0 HZ2 LYS A 27 6.022 -17.320 -11.676 1.00 4.53 H new ATOM 0 HZ3 LYS A 27 4.968 -18.648 -11.775 1.00 4.53 H new ATOM 428 N ASN A 28 -0.932 -14.175 -10.522 1.00 1.71 N ATOM 429 CA ASN A 28 -2.267 -14.223 -9.866 1.00 1.98 C ATOM 430 C ASN A 28 -2.959 -12.873 -10.065 1.00 1.91 C ATOM 431 O ASN A 28 -4.172 -12.788 -10.105 1.00 2.26 O ATOM 432 CB ASN A 28 -2.095 -14.498 -8.369 1.00 2.08 C ATOM 433 CG ASN A 28 -3.249 -15.371 -7.873 1.00 2.71 C ATOM 434 OD1 ASN A 28 -3.448 -16.468 -8.355 1.00 3.55 O ATOM 435 ND2 ASN A 28 -4.024 -14.926 -6.920 1.00 3.29 N ATOM 0 H ASN A 28 -0.135 -14.224 -9.887 1.00 1.71 H new ATOM 0 HA ASN A 28 -2.869 -15.018 -10.306 1.00 1.98 H new ATOM 0 HB2 ASN A 28 -1.143 -14.998 -8.188 1.00 2.08 H new ATOM 0 HB3 ASN A 28 -2.072 -13.559 -7.816 1.00 2.08 H new ATOM 0 HD21 ASN A 28 -4.796 -15.500 -6.581 1.00 3.29 H new ATOM 0 HD22 ASN A 28 -3.857 -14.005 -6.515 1.00 3.29 H new ATOM 442 N VAL A 29 -2.191 -11.816 -10.200 1.00 1.67 N ATOM 443 CA VAL A 29 -2.781 -10.474 -10.403 1.00 1.76 C ATOM 444 C VAL A 29 -2.975 -10.247 -11.907 1.00 2.41 C ATOM 445 O VAL A 29 -3.886 -9.560 -12.325 1.00 3.35 O ATOM 446 CB VAL A 29 -1.834 -9.425 -9.808 1.00 1.23 C ATOM 447 CG1 VAL A 29 -2.504 -8.059 -9.832 1.00 1.45 C ATOM 448 CG2 VAL A 29 -1.524 -9.793 -8.357 1.00 1.11 C ATOM 0 H VAL A 29 -1.171 -11.837 -10.176 1.00 1.67 H new ATOM 0 HA VAL A 29 -3.748 -10.393 -9.908 1.00 1.76 H new ATOM 0 HB VAL A 29 -0.915 -9.396 -10.394 1.00 1.23 H new ATOM 0 HG11 VAL A 29 -1.829 -7.315 -9.409 1.00 1.45 H new ATOM 0 HG12 VAL A 29 -2.743 -7.789 -10.861 1.00 1.45 H new ATOM 0 HG13 VAL A 29 -3.421 -8.093 -9.244 1.00 1.45 H new ATOM 0 HG21 VAL A 29 -0.851 -9.050 -7.929 1.00 1.11 H new ATOM 0 HG22 VAL A 29 -2.450 -9.818 -7.782 1.00 1.11 H new ATOM 0 HG23 VAL A 29 -1.050 -10.774 -8.324 1.00 1.11 H new ATOM 496 N ILE A 33 -7.058 -8.011 -14.566 1.00 2.65 N ATOM 497 CA ILE A 33 -6.415 -7.225 -13.470 1.00 1.51 C ATOM 498 C ILE A 33 -7.421 -6.213 -12.907 1.00 1.60 C ATOM 499 O ILE A 33 -7.948 -5.380 -13.622 1.00 2.40 O ATOM 500 CB ILE A 33 -5.129 -6.476 -13.957 1.00 1.80 C ATOM 501 CG1 ILE A 33 -4.822 -6.692 -15.464 1.00 2.42 C ATOM 502 CG2 ILE A 33 -3.927 -6.959 -13.141 1.00 3.44 C ATOM 503 CD1 ILE A 33 -4.538 -8.174 -15.765 1.00 2.51 C ATOM 0 HA ILE A 33 -6.111 -7.927 -12.693 1.00 1.51 H new ATOM 0 HB ILE A 33 -5.313 -5.411 -13.813 1.00 1.80 H new ATOM 0 HG12 ILE A 33 -5.667 -6.352 -16.063 1.00 2.42 H new ATOM 0 HG13 ILE A 33 -3.962 -6.088 -15.753 1.00 2.42 H new ATOM 0 HG21 ILE A 33 -3.028 -6.441 -13.476 1.00 3.44 H new ATOM 0 HG22 ILE A 33 -4.096 -6.748 -12.085 1.00 3.44 H new ATOM 0 HG23 ILE A 33 -3.800 -8.033 -13.281 1.00 3.44 H new ATOM 0 HD11 ILE A 33 -4.326 -8.295 -16.827 1.00 2.51 H new ATOM 0 HD12 ILE A 33 -3.678 -8.505 -15.183 1.00 2.51 H new ATOM 0 HD13 ILE A 33 -5.409 -8.773 -15.498 1.00 2.51 H new ATOM 515 N HIS A 34 -7.686 -6.283 -11.625 1.00 1.69 N ATOM 516 CA HIS A 34 -8.656 -5.330 -10.989 1.00 1.81 C ATOM 517 C HIS A 34 -7.988 -4.690 -9.767 1.00 1.54 C ATOM 518 O HIS A 34 -7.693 -3.510 -9.757 1.00 1.88 O ATOM 519 CB HIS A 34 -9.963 -6.044 -10.543 1.00 2.28 C ATOM 520 CG HIS A 34 -9.947 -7.515 -10.883 1.00 2.30 C ATOM 521 ND1 HIS A 34 -9.007 -8.382 -10.352 1.00 2.92 N ATOM 522 CD2 HIS A 34 -10.746 -8.277 -11.697 1.00 2.87 C ATOM 523 CE1 HIS A 34 -9.262 -9.604 -10.846 1.00 3.26 C ATOM 524 NE2 HIS A 34 -10.311 -9.599 -11.672 1.00 3.37 N ATOM 0 H HIS A 34 -7.271 -6.962 -10.987 1.00 1.69 H new ATOM 0 HA HIS A 34 -8.926 -4.574 -11.727 1.00 1.81 H new ATOM 0 HB2 HIS A 34 -10.094 -5.922 -9.468 1.00 2.28 H new ATOM 0 HB3 HIS A 34 -10.818 -5.570 -11.025 1.00 2.28 H new ATOM 0 HD2 HIS A 34 -11.584 -7.908 -12.269 1.00 2.87 H new ATOM 0 HE1 HIS A 34 -8.687 -10.486 -10.604 1.00 3.26 H new ATOM 0 HE2 HIS A 34 -10.708 -10.392 -12.176 1.00 3.37 H new ATOM 532 N LYS A 35 -7.737 -5.467 -8.740 1.00 1.43 N ATOM 533 CA LYS A 35 -7.073 -4.920 -7.516 1.00 1.28 C ATOM 534 C LYS A 35 -5.614 -4.537 -7.828 1.00 1.02 C ATOM 535 O LYS A 35 -4.954 -3.891 -7.041 1.00 0.96 O ATOM 536 CB LYS A 35 -7.094 -5.979 -6.412 1.00 1.56 C ATOM 537 CG LYS A 35 -8.545 -6.299 -6.038 1.00 1.97 C ATOM 538 CD LYS A 35 -8.957 -5.465 -4.824 1.00 2.84 C ATOM 539 CE LYS A 35 -8.485 -6.156 -3.544 1.00 3.80 C ATOM 540 NZ LYS A 35 -9.310 -5.691 -2.394 1.00 4.91 N ATOM 0 H LYS A 35 -7.965 -6.460 -8.698 1.00 1.43 H new ATOM 0 HA LYS A 35 -7.611 -4.031 -7.187 1.00 1.28 H new ATOM 0 HB2 LYS A 35 -6.587 -6.883 -6.750 1.00 1.56 H new ATOM 0 HB3 LYS A 35 -6.553 -5.618 -5.537 1.00 1.56 H new ATOM 0 HG2 LYS A 35 -9.204 -6.085 -6.880 1.00 1.97 H new ATOM 0 HG3 LYS A 35 -8.648 -7.361 -5.814 1.00 1.97 H new ATOM 0 HD2 LYS A 35 -8.524 -4.467 -4.892 1.00 2.84 H new ATOM 0 HD3 LYS A 35 -10.040 -5.342 -4.805 1.00 2.84 H new ATOM 0 HE2 LYS A 35 -8.568 -7.238 -3.651 1.00 3.80 H new ATOM 0 HE3 LYS A 35 -7.433 -5.933 -3.364 1.00 3.80 H new ATOM 0 HZ1 LYS A 35 -8.989 -6.161 -1.524 1.00 4.91 H new ATOM 0 HZ2 LYS A 35 -9.210 -4.661 -2.289 1.00 4.91 H new ATOM 0 HZ3 LYS A 35 -10.309 -5.926 -2.566 1.00 4.91 H new ATOM 554 N TYR A 36 -5.109 -4.934 -8.973 1.00 1.05 N ATOM 555 CA TYR A 36 -3.705 -4.601 -9.359 1.00 0.86 C ATOM 556 C TYR A 36 -3.487 -3.085 -9.298 1.00 0.73 C ATOM 557 O TYR A 36 -2.478 -2.614 -8.805 1.00 0.72 O ATOM 558 CB TYR A 36 -3.502 -5.106 -10.786 1.00 0.91 C ATOM 559 CG TYR A 36 -2.105 -4.829 -11.284 1.00 1.01 C ATOM 560 CD1 TYR A 36 -0.993 -5.369 -10.629 1.00 2.29 C ATOM 561 CD2 TYR A 36 -1.933 -4.035 -12.420 1.00 1.59 C ATOM 562 CE1 TYR A 36 0.295 -5.105 -11.115 1.00 2.42 C ATOM 563 CE2 TYR A 36 -0.649 -3.772 -12.905 1.00 1.72 C ATOM 564 CZ TYR A 36 0.467 -4.307 -12.252 1.00 1.42 C ATOM 565 OH TYR A 36 1.735 -4.049 -12.728 1.00 1.69 O ATOM 0 H TYR A 36 -5.620 -5.483 -9.664 1.00 1.05 H new ATOM 0 HA TYR A 36 -2.993 -5.067 -8.678 1.00 0.86 H new ATOM 0 HB2 TYR A 36 -3.695 -6.178 -10.823 1.00 0.91 H new ATOM 0 HB3 TYR A 36 -4.225 -4.628 -11.447 1.00 0.91 H new ATOM 0 HD1 TYR A 36 -1.126 -5.986 -9.753 1.00 2.29 H new ATOM 0 HD2 TYR A 36 -2.794 -3.623 -12.925 1.00 1.59 H new ATOM 0 HE1 TYR A 36 1.156 -5.518 -10.611 1.00 2.42 H new ATOM 0 HE2 TYR A 36 -0.518 -3.157 -13.783 1.00 1.72 H new ATOM 0 HH TYR A 36 1.676 -3.480 -13.524 1.00 1.69 H new ATOM 575 N ASN A 37 -4.429 -2.320 -9.790 1.00 0.73 N ATOM 576 CA ASN A 37 -4.289 -0.835 -9.759 1.00 0.68 C ATOM 577 C ASN A 37 -4.374 -0.347 -8.309 1.00 0.59 C ATOM 578 O ASN A 37 -3.814 0.670 -7.955 1.00 0.70 O ATOM 579 CB ASN A 37 -5.416 -0.200 -10.583 1.00 0.83 C ATOM 580 CG ASN A 37 -4.865 0.980 -11.387 1.00 1.64 C ATOM 581 OD1 ASN A 37 -4.253 1.873 -10.835 1.00 2.95 O ATOM 582 ND2 ASN A 37 -5.055 1.019 -12.677 1.00 2.36 N ATOM 0 H ASN A 37 -5.291 -2.663 -10.213 1.00 0.73 H new ATOM 0 HA ASN A 37 -3.326 -0.549 -10.182 1.00 0.68 H new ATOM 0 HB2 ASN A 37 -5.849 -0.940 -11.256 1.00 0.83 H new ATOM 0 HB3 ASN A 37 -6.215 0.138 -9.924 1.00 0.83 H new ATOM 0 HD21 ASN A 37 -4.690 1.799 -13.223 1.00 2.36 H new ATOM 0 HD22 ASN A 37 -5.569 0.269 -13.140 1.00 2.36 H new ATOM 589 N ALA A 38 -5.077 -1.067 -7.473 1.00 0.53 N ATOM 590 CA ALA A 38 -5.216 -0.662 -6.041 1.00 0.53 C ATOM 591 C ALA A 38 -3.836 -0.548 -5.382 1.00 0.45 C ATOM 592 O ALA A 38 -3.598 0.322 -4.565 1.00 0.46 O ATOM 593 CB ALA A 38 -6.034 -1.723 -5.304 1.00 0.65 C ATOM 0 H ALA A 38 -5.566 -1.927 -7.724 1.00 0.53 H new ATOM 0 HA ALA A 38 -5.714 0.306 -5.991 1.00 0.53 H new ATOM 0 HB1 ALA A 38 -6.142 -1.437 -4.258 1.00 0.65 H new ATOM 0 HB2 ALA A 38 -7.020 -1.805 -5.761 1.00 0.65 H new ATOM 0 HB3 ALA A 38 -5.524 -2.684 -5.367 1.00 0.65 H new ATOM 599 N TYR A 39 -2.932 -1.427 -5.726 1.00 0.46 N ATOM 600 CA TYR A 39 -1.559 -1.392 -5.116 1.00 0.47 C ATOM 601 C TYR A 39 -0.693 -0.373 -5.855 1.00 0.45 C ATOM 602 O TYR A 39 0.287 0.115 -5.329 1.00 0.46 O ATOM 603 CB TYR A 39 -0.880 -2.774 -5.211 1.00 0.57 C ATOM 604 CG TYR A 39 -1.911 -3.875 -5.152 1.00 0.61 C ATOM 605 CD1 TYR A 39 -2.765 -3.970 -4.051 1.00 2.04 C ATOM 606 CD2 TYR A 39 -2.025 -4.779 -6.211 1.00 2.05 C ATOM 607 CE1 TYR A 39 -3.734 -4.975 -4.004 1.00 2.10 C ATOM 608 CE2 TYR A 39 -2.995 -5.785 -6.168 1.00 2.04 C ATOM 609 CZ TYR A 39 -3.851 -5.884 -5.064 1.00 0.73 C ATOM 610 OH TYR A 39 -4.808 -6.877 -5.019 1.00 0.82 O ATOM 0 H TYR A 39 -3.081 -2.173 -6.406 1.00 0.46 H new ATOM 0 HA TYR A 39 -1.662 -1.114 -4.067 1.00 0.47 H new ATOM 0 HB2 TYR A 39 -0.316 -2.845 -6.141 1.00 0.57 H new ATOM 0 HB3 TYR A 39 -0.166 -2.892 -4.396 1.00 0.57 H new ATOM 0 HD1 TYR A 39 -2.676 -3.267 -3.236 1.00 2.04 H new ATOM 0 HD2 TYR A 39 -1.365 -4.701 -7.062 1.00 2.05 H new ATOM 0 HE1 TYR A 39 -4.392 -5.051 -3.151 1.00 2.10 H new ATOM 0 HE2 TYR A 39 -3.084 -6.485 -6.985 1.00 2.04 H new ATOM 0 HH TYR A 39 -5.315 -6.805 -4.184 1.00 0.82 H new ATOM 620 N ARG A 40 -1.040 -0.057 -7.074 1.00 0.48 N ATOM 621 CA ARG A 40 -0.240 0.918 -7.859 1.00 0.52 C ATOM 622 C ARG A 40 -0.399 2.322 -7.261 1.00 0.51 C ATOM 623 O ARG A 40 0.570 2.968 -6.901 1.00 0.65 O ATOM 624 CB ARG A 40 -0.746 0.903 -9.301 1.00 0.65 C ATOM 625 CG ARG A 40 0.151 1.782 -10.175 1.00 0.97 C ATOM 626 CD ARG A 40 1.221 0.915 -10.841 1.00 1.11 C ATOM 627 NE ARG A 40 1.544 1.471 -12.192 1.00 2.04 N ATOM 628 CZ ARG A 40 2.618 1.089 -12.853 1.00 2.60 C ATOM 629 NH1 ARG A 40 3.452 0.202 -12.359 1.00 3.07 N ATOM 630 NH2 ARG A 40 2.859 1.605 -14.028 1.00 3.57 N ATOM 0 H ARG A 40 -1.851 -0.438 -7.561 1.00 0.48 H new ATOM 0 HA ARG A 40 0.816 0.648 -7.831 1.00 0.52 H new ATOM 0 HB2 ARG A 40 -0.753 -0.118 -9.683 1.00 0.65 H new ATOM 0 HB3 ARG A 40 -1.773 1.265 -9.339 1.00 0.65 H new ATOM 0 HG2 ARG A 40 -0.446 2.289 -10.933 1.00 0.97 H new ATOM 0 HG3 ARG A 40 0.621 2.557 -9.569 1.00 0.97 H new ATOM 0 HD2 ARG A 40 2.119 0.888 -10.223 1.00 1.11 H new ATOM 0 HD3 ARG A 40 0.867 -0.112 -10.934 1.00 1.11 H new ATOM 0 HE ARG A 40 0.919 2.160 -12.610 1.00 2.04 H new ATOM 0 HH11 ARG A 40 3.275 -0.209 -11.442 1.00 3.07 H new ATOM 0 HH12 ARG A 40 4.276 -0.076 -12.892 1.00 3.07 H new ATOM 0 HH21 ARG A 40 2.220 2.295 -14.423 1.00 3.57 H new ATOM 0 HH22 ARG A 40 3.687 1.319 -14.551 1.00 3.57 H new ATOM 644 N LYS A 41 -1.613 2.798 -7.157 1.00 0.51 N ATOM 645 CA LYS A 41 -1.851 4.159 -6.592 1.00 0.55 C ATOM 646 C LYS A 41 -1.554 4.174 -5.089 1.00 0.47 C ATOM 647 O LYS A 41 -1.025 5.139 -4.569 1.00 0.48 O ATOM 648 CB LYS A 41 -3.312 4.556 -6.822 1.00 0.68 C ATOM 649 CG LYS A 41 -3.435 5.332 -8.137 1.00 1.26 C ATOM 650 CD LYS A 41 -3.939 4.398 -9.243 1.00 2.34 C ATOM 651 CE LYS A 41 -4.567 5.222 -10.372 1.00 2.83 C ATOM 652 NZ LYS A 41 -5.852 4.593 -10.789 1.00 3.66 N ATOM 0 H LYS A 41 -2.455 2.298 -7.442 1.00 0.51 H new ATOM 0 HA LYS A 41 -1.189 4.867 -7.090 1.00 0.55 H new ATOM 0 HB2 LYS A 41 -3.940 3.666 -6.854 1.00 0.68 H new ATOM 0 HB3 LYS A 41 -3.668 5.168 -5.993 1.00 0.68 H new ATOM 0 HG2 LYS A 41 -4.122 6.169 -8.014 1.00 1.26 H new ATOM 0 HG3 LYS A 41 -2.468 5.752 -8.415 1.00 1.26 H new ATOM 0 HD2 LYS A 41 -3.114 3.801 -9.632 1.00 2.34 H new ATOM 0 HD3 LYS A 41 -4.673 3.702 -8.837 1.00 2.34 H new ATOM 0 HE2 LYS A 41 -4.742 6.244 -10.037 1.00 2.83 H new ATOM 0 HE3 LYS A 41 -3.884 5.277 -11.220 1.00 2.83 H new ATOM 0 HZ1 LYS A 41 -6.168 5.012 -11.687 1.00 3.66 H new ATOM 0 HZ2 LYS A 41 -5.713 3.570 -10.914 1.00 3.66 H new ATOM 0 HZ3 LYS A 41 -6.573 4.758 -10.058 1.00 3.66 H new ATOM 666 N ALA A 42 -1.895 3.120 -4.383 1.00 0.45 N ATOM 667 CA ALA A 42 -1.638 3.089 -2.909 1.00 0.45 C ATOM 668 C ALA A 42 -0.141 3.253 -2.636 1.00 0.44 C ATOM 669 O ALA A 42 0.266 4.123 -1.900 1.00 0.61 O ATOM 670 CB ALA A 42 -2.109 1.759 -2.320 1.00 0.51 C ATOM 0 H ALA A 42 -2.338 2.284 -4.763 1.00 0.45 H new ATOM 0 HA ALA A 42 -2.188 3.908 -2.444 1.00 0.45 H new ATOM 0 HB1 ALA A 42 -1.917 1.748 -1.247 1.00 0.51 H new ATOM 0 HB2 ALA A 42 -3.178 1.640 -2.499 1.00 0.51 H new ATOM 0 HB3 ALA A 42 -1.569 0.940 -2.794 1.00 0.51 H new ATOM 676 N ALA A 43 0.673 2.418 -3.219 1.00 0.55 N ATOM 677 CA ALA A 43 2.145 2.513 -2.991 1.00 0.62 C ATOM 678 C ALA A 43 2.675 3.866 -3.485 1.00 0.57 C ATOM 679 O ALA A 43 3.724 4.311 -3.063 1.00 0.57 O ATOM 680 CB ALA A 43 2.847 1.378 -3.739 1.00 0.79 C ATOM 0 H ALA A 43 0.382 1.669 -3.847 1.00 0.55 H new ATOM 0 HA ALA A 43 2.347 2.429 -1.923 1.00 0.62 H new ATOM 0 HB1 ALA A 43 3.922 1.444 -3.575 1.00 0.79 H new ATOM 0 HB2 ALA A 43 2.482 0.419 -3.371 1.00 0.79 H new ATOM 0 HB3 ALA A 43 2.637 1.461 -4.805 1.00 0.79 H new ATOM 686 N SER A 44 1.971 4.516 -4.378 1.00 0.58 N ATOM 687 CA SER A 44 2.449 5.831 -4.900 1.00 0.58 C ATOM 688 C SER A 44 2.270 6.923 -3.838 1.00 0.47 C ATOM 689 O SER A 44 2.990 7.905 -3.825 1.00 0.44 O ATOM 690 CB SER A 44 1.647 6.202 -6.147 1.00 0.68 C ATOM 691 OG SER A 44 2.361 7.183 -6.888 1.00 1.54 O ATOM 0 H SER A 44 1.086 4.192 -4.768 1.00 0.58 H new ATOM 0 HA SER A 44 3.507 5.749 -5.149 1.00 0.58 H new ATOM 0 HB2 SER A 44 1.477 5.318 -6.761 1.00 0.68 H new ATOM 0 HB3 SER A 44 0.667 6.586 -5.863 1.00 0.68 H new ATOM 0 HG SER A 44 1.851 7.423 -7.690 1.00 1.54 H new ATOM 697 N VAL A 45 1.310 6.771 -2.960 1.00 0.51 N ATOM 698 CA VAL A 45 1.071 7.812 -1.912 1.00 0.45 C ATOM 699 C VAL A 45 1.893 7.510 -0.647 1.00 0.48 C ATOM 700 O VAL A 45 2.193 8.411 0.116 1.00 0.64 O ATOM 701 CB VAL A 45 -0.429 7.849 -1.570 1.00 0.57 C ATOM 702 CG1 VAL A 45 -0.888 6.463 -1.122 1.00 0.67 C ATOM 703 CG2 VAL A 45 -0.700 8.854 -0.441 1.00 0.58 C ATOM 0 H VAL A 45 0.680 5.970 -2.923 1.00 0.51 H new ATOM 0 HA VAL A 45 1.385 8.782 -2.297 1.00 0.45 H new ATOM 0 HB VAL A 45 -0.978 8.155 -2.460 1.00 0.57 H new ATOM 0 HG11 VAL A 45 -1.950 6.492 -0.880 1.00 0.67 H new ATOM 0 HG12 VAL A 45 -0.718 5.746 -1.925 1.00 0.67 H new ATOM 0 HG13 VAL A 45 -0.324 6.160 -0.240 1.00 0.67 H new ATOM 0 HG21 VAL A 45 -1.766 8.866 -0.213 1.00 0.58 H new ATOM 0 HG22 VAL A 45 -0.142 8.561 0.448 1.00 0.58 H new ATOM 0 HG23 VAL A 45 -0.385 9.849 -0.756 1.00 0.58 H new ATOM 713 N ILE A 46 2.247 6.269 -0.401 1.00 0.57 N ATOM 714 CA ILE A 46 3.031 5.962 0.840 1.00 0.75 C ATOM 715 C ILE A 46 4.531 6.088 0.575 1.00 0.62 C ATOM 716 O ILE A 46 5.294 6.407 1.468 1.00 0.73 O ATOM 717 CB ILE A 46 2.746 4.545 1.354 1.00 1.09 C ATOM 718 CG1 ILE A 46 1.263 4.178 1.183 1.00 0.82 C ATOM 719 CG2 ILE A 46 3.114 4.485 2.837 1.00 2.25 C ATOM 720 CD1 ILE A 46 0.375 5.180 1.929 1.00 1.84 C ATOM 0 H ILE A 46 2.032 5.468 -0.994 1.00 0.57 H new ATOM 0 HA ILE A 46 2.721 6.684 1.595 1.00 0.75 H new ATOM 0 HB ILE A 46 3.338 3.834 0.778 1.00 1.09 H new ATOM 0 HG12 ILE A 46 1.003 4.170 0.124 1.00 0.82 H new ATOM 0 HG13 ILE A 46 1.085 3.172 1.562 1.00 0.82 H new ATOM 0 HG21 ILE A 46 2.918 3.484 3.220 1.00 2.25 H new ATOM 0 HG22 ILE A 46 4.171 4.720 2.959 1.00 2.25 H new ATOM 0 HG23 ILE A 46 2.515 5.209 3.390 1.00 2.25 H new ATOM 0 HD11 ILE A 46 -0.672 4.906 1.798 1.00 1.84 H new ATOM 0 HD12 ILE A 46 0.624 5.167 2.990 1.00 1.84 H new ATOM 0 HD13 ILE A 46 0.541 6.181 1.530 1.00 1.84 H new ATOM 732 N ALA A 47 4.967 5.835 -0.632 1.00 0.58 N ATOM 733 CA ALA A 47 6.426 5.939 -0.933 1.00 0.56 C ATOM 734 C ALA A 47 6.891 7.373 -0.670 1.00 0.57 C ATOM 735 O ALA A 47 7.907 7.594 -0.036 1.00 0.63 O ATOM 736 CB ALA A 47 6.675 5.549 -2.383 1.00 0.68 C ATOM 0 H ALA A 47 4.379 5.562 -1.419 1.00 0.58 H new ATOM 0 HA ALA A 47 6.990 5.262 -0.292 1.00 0.56 H new ATOM 0 HB1 ALA A 47 7.740 5.625 -2.602 1.00 0.68 H new ATOM 0 HB2 ALA A 47 6.343 4.524 -2.546 1.00 0.68 H new ATOM 0 HB3 ALA A 47 6.120 6.219 -3.040 1.00 0.68 H new ATOM 742 N LYS A 48 6.125 8.346 -1.098 1.00 0.61 N ATOM 743 CA LYS A 48 6.492 9.765 -0.810 1.00 0.71 C ATOM 744 C LYS A 48 6.317 9.966 0.697 1.00 0.72 C ATOM 745 O LYS A 48 7.087 10.640 1.350 1.00 0.85 O ATOM 746 CB LYS A 48 5.559 10.708 -1.574 1.00 0.83 C ATOM 747 CG LYS A 48 6.331 11.959 -1.998 1.00 1.98 C ATOM 748 CD LYS A 48 5.444 12.825 -2.893 1.00 2.19 C ATOM 749 CE LYS A 48 6.089 14.200 -3.076 1.00 3.23 C ATOM 750 NZ LYS A 48 5.044 15.192 -3.456 1.00 4.11 N ATOM 0 H LYS A 48 5.265 8.219 -1.632 1.00 0.61 H new ATOM 0 HA LYS A 48 7.515 9.979 -1.119 1.00 0.71 H new ATOM 0 HB2 LYS A 48 5.154 10.203 -2.451 1.00 0.83 H new ATOM 0 HB3 LYS A 48 4.712 10.986 -0.946 1.00 0.83 H new ATOM 0 HG2 LYS A 48 6.641 12.524 -1.119 1.00 1.98 H new ATOM 0 HG3 LYS A 48 7.239 11.676 -2.531 1.00 1.98 H new ATOM 0 HD2 LYS A 48 5.307 12.344 -3.862 1.00 2.19 H new ATOM 0 HD3 LYS A 48 4.455 12.932 -2.448 1.00 2.19 H new ATOM 0 HE2 LYS A 48 6.580 14.509 -2.153 1.00 3.23 H new ATOM 0 HE3 LYS A 48 6.858 14.153 -3.847 1.00 3.23 H new ATOM 0 HZ1 LYS A 48 5.482 16.127 -3.581 1.00 4.11 H new ATOM 0 HZ2 LYS A 48 4.595 14.899 -4.347 1.00 4.11 H new ATOM 0 HZ3 LYS A 48 4.325 15.244 -2.706 1.00 4.11 H new ATOM 764 N TYR A 49 5.316 9.323 1.247 1.00 0.69 N ATOM 765 CA TYR A 49 5.057 9.376 2.713 1.00 0.79 C ATOM 766 C TYR A 49 6.307 8.833 3.435 1.00 0.77 C ATOM 767 O TYR A 49 7.046 8.075 2.840 1.00 0.80 O ATOM 768 CB TYR A 49 3.853 8.455 2.980 1.00 1.06 C ATOM 769 CG TYR A 49 3.102 8.861 4.219 1.00 0.99 C ATOM 770 CD1 TYR A 49 2.775 10.201 4.438 1.00 2.00 C ATOM 771 CD2 TYR A 49 2.726 7.884 5.149 1.00 1.68 C ATOM 772 CE1 TYR A 49 2.075 10.566 5.591 1.00 2.33 C ATOM 773 CE2 TYR A 49 2.024 8.250 6.301 1.00 1.78 C ATOM 774 CZ TYR A 49 1.699 9.593 6.524 1.00 1.66 C ATOM 775 OH TYR A 49 1.004 9.956 7.660 1.00 2.13 O ATOM 0 H TYR A 49 4.653 8.750 0.724 1.00 0.69 H new ATOM 0 HA TYR A 49 4.850 10.387 3.064 1.00 0.79 H new ATOM 0 HB2 TYR A 49 3.180 8.479 2.123 1.00 1.06 H new ATOM 0 HB3 TYR A 49 4.198 7.427 3.085 1.00 1.06 H new ATOM 0 HD1 TYR A 49 3.062 10.953 3.718 1.00 2.00 H new ATOM 0 HD2 TYR A 49 2.978 6.848 4.976 1.00 1.68 H new ATOM 0 HE1 TYR A 49 1.823 11.602 5.763 1.00 2.33 H new ATOM 0 HE2 TYR A 49 1.733 7.497 7.018 1.00 1.78 H new ATOM 0 HH TYR A 49 0.821 9.159 8.200 1.00 2.13 H new ATOM 785 N PRO A 50 6.533 9.209 4.685 1.00 0.87 N ATOM 786 CA PRO A 50 7.710 8.714 5.420 1.00 0.98 C ATOM 787 C PRO A 50 7.636 7.190 5.631 1.00 1.03 C ATOM 788 O PRO A 50 8.572 6.603 6.136 1.00 1.21 O ATOM 789 CB PRO A 50 7.685 9.457 6.763 1.00 1.17 C ATOM 790 CG PRO A 50 6.496 10.445 6.727 1.00 1.18 C ATOM 791 CD PRO A 50 5.683 10.139 5.462 1.00 1.04 C ATOM 0 HA PRO A 50 8.634 8.895 4.871 1.00 0.98 H new ATOM 0 HB2 PRO A 50 7.574 8.753 7.588 1.00 1.17 H new ATOM 0 HB3 PRO A 50 8.622 9.991 6.923 1.00 1.17 H new ATOM 0 HG2 PRO A 50 5.877 10.333 7.617 1.00 1.18 H new ATOM 0 HG3 PRO A 50 6.853 11.475 6.714 1.00 1.18 H new ATOM 0 HD2 PRO A 50 4.723 9.686 5.708 1.00 1.04 H new ATOM 0 HD3 PRO A 50 5.471 11.047 4.898 1.00 1.04 H new ATOM 799 N HIS A 51 6.543 6.539 5.253 1.00 0.99 N ATOM 800 CA HIS A 51 6.426 5.059 5.429 1.00 1.14 C ATOM 801 C HIS A 51 6.158 4.736 6.896 1.00 1.00 C ATOM 802 O HIS A 51 6.185 5.602 7.749 1.00 1.60 O ATOM 803 CB HIS A 51 7.694 4.326 4.963 1.00 1.62 C ATOM 804 CG HIS A 51 8.171 4.897 3.654 1.00 1.49 C ATOM 805 ND1 HIS A 51 9.403 5.520 3.525 1.00 2.16 N ATOM 806 CD2 HIS A 51 7.594 4.947 2.410 1.00 2.58 C ATOM 807 CE1 HIS A 51 9.525 5.915 2.245 1.00 2.80 C ATOM 808 NE2 HIS A 51 8.451 5.590 1.521 1.00 3.25 N ATOM 0 H HIS A 51 5.729 6.983 4.829 1.00 0.99 H new ATOM 0 HA HIS A 51 5.596 4.715 4.812 1.00 1.14 H new ATOM 0 HB2 HIS A 51 8.476 4.421 5.716 1.00 1.62 H new ATOM 0 HB3 HIS A 51 7.487 3.262 4.851 1.00 1.62 H new ATOM 0 HD1 HIS A 51 10.091 5.654 4.266 1.00 2.16 H new ATOM 0 HD2 HIS A 51 6.622 4.548 2.159 1.00 2.58 H new ATOM 0 HE1 HIS A 51 10.387 6.432 1.851 1.00 2.80 H new ATOM 816 N LYS A 52 5.885 3.491 7.190 1.00 0.89 N ATOM 817 CA LYS A 52 5.597 3.083 8.597 1.00 0.93 C ATOM 818 C LYS A 52 4.413 3.896 9.135 1.00 0.95 C ATOM 819 O LYS A 52 4.586 4.865 9.850 1.00 1.64 O ATOM 820 CB LYS A 52 6.832 3.333 9.467 1.00 1.25 C ATOM 821 CG LYS A 52 6.634 2.686 10.841 1.00 2.06 C ATOM 822 CD LYS A 52 6.120 3.733 11.834 1.00 2.87 C ATOM 823 CE LYS A 52 6.718 3.468 13.219 1.00 3.66 C ATOM 824 NZ LYS A 52 7.059 4.765 13.868 1.00 4.40 N ATOM 0 H LYS A 52 5.849 2.733 6.509 1.00 0.89 H new ATOM 0 HA LYS A 52 5.347 2.022 8.623 1.00 0.93 H new ATOM 0 HB2 LYS A 52 7.718 2.921 8.984 1.00 1.25 H new ATOM 0 HB3 LYS A 52 6.999 4.404 9.579 1.00 1.25 H new ATOM 0 HG2 LYS A 52 5.925 1.862 10.767 1.00 2.06 H new ATOM 0 HG3 LYS A 52 7.575 2.266 11.195 1.00 2.06 H new ATOM 0 HD2 LYS A 52 6.391 4.733 11.496 1.00 2.87 H new ATOM 0 HD3 LYS A 52 5.032 3.697 11.884 1.00 2.87 H new ATOM 0 HE2 LYS A 52 6.007 2.917 13.835 1.00 3.66 H new ATOM 0 HE3 LYS A 52 7.610 2.848 13.129 1.00 3.66 H new ATOM 0 HZ1 LYS A 52 7.465 4.586 14.809 1.00 4.40 H new ATOM 0 HZ2 LYS A 52 7.752 5.274 13.283 1.00 4.40 H new ATOM 0 HZ3 LYS A 52 6.199 5.341 13.966 1.00 4.40 H new ATOM 838 N ILE A 53 3.216 3.506 8.786 1.00 1.43 N ATOM 839 CA ILE A 53 2.009 4.242 9.258 1.00 1.72 C ATOM 840 C ILE A 53 1.554 3.650 10.598 1.00 1.73 C ATOM 841 O ILE A 53 1.930 2.551 10.958 1.00 1.59 O ATOM 842 CB ILE A 53 0.904 4.110 8.199 1.00 1.92 C ATOM 843 CG1 ILE A 53 -0.368 4.823 8.669 1.00 2.50 C ATOM 844 CG2 ILE A 53 0.599 2.632 7.953 1.00 3.35 C ATOM 845 CD1 ILE A 53 -1.403 4.813 7.541 1.00 2.83 C ATOM 0 H ILE A 53 3.022 2.702 8.189 1.00 1.43 H new ATOM 0 HA ILE A 53 2.234 5.299 9.403 1.00 1.72 H new ATOM 0 HB ILE A 53 1.248 4.570 7.273 1.00 1.92 H new ATOM 0 HG12 ILE A 53 -0.771 4.327 9.552 1.00 2.50 H new ATOM 0 HG13 ILE A 53 -0.138 5.849 8.957 1.00 2.50 H new ATOM 0 HG21 ILE A 53 -0.185 2.543 7.201 1.00 3.35 H new ATOM 0 HG22 ILE A 53 1.499 2.129 7.600 1.00 3.35 H new ATOM 0 HG23 ILE A 53 0.265 2.170 8.882 1.00 3.35 H new ATOM 0 HD11 ILE A 53 -2.309 5.320 7.874 1.00 2.83 H new ATOM 0 HD12 ILE A 53 -0.997 5.329 6.671 1.00 2.83 H new ATOM 0 HD13 ILE A 53 -1.641 3.783 7.274 1.00 2.83 H new ATOM 857 N LYS A 54 0.759 4.378 11.342 1.00 2.22 N ATOM 858 CA LYS A 54 0.290 3.870 12.665 1.00 2.36 C ATOM 859 C LYS A 54 -0.905 2.929 12.474 1.00 2.32 C ATOM 860 O LYS A 54 -0.765 1.722 12.538 1.00 2.69 O ATOM 861 CB LYS A 54 -0.119 5.052 13.548 1.00 3.20 C ATOM 862 CG LYS A 54 1.108 5.580 14.294 1.00 3.23 C ATOM 863 CD LYS A 54 1.434 4.652 15.467 1.00 3.27 C ATOM 864 CE LYS A 54 2.783 5.047 16.070 1.00 3.66 C ATOM 865 NZ LYS A 54 3.378 3.873 16.769 1.00 4.29 N ATOM 0 H LYS A 54 0.415 5.304 11.088 1.00 2.22 H new ATOM 0 HA LYS A 54 1.099 3.319 13.145 1.00 2.36 H new ATOM 0 HB2 LYS A 54 -0.554 5.843 12.937 1.00 3.20 H new ATOM 0 HB3 LYS A 54 -0.884 4.741 14.259 1.00 3.20 H new ATOM 0 HG2 LYS A 54 1.960 5.640 13.617 1.00 3.23 H new ATOM 0 HG3 LYS A 54 0.918 6.590 14.658 1.00 3.23 H new ATOM 0 HD2 LYS A 54 0.652 4.717 16.224 1.00 3.27 H new ATOM 0 HD3 LYS A 54 1.464 3.617 15.128 1.00 3.27 H new ATOM 0 HE2 LYS A 54 3.455 5.396 15.286 1.00 3.66 H new ATOM 0 HE3 LYS A 54 2.653 5.873 16.770 1.00 3.66 H new ATOM 0 HZ1 LYS A 54 4.295 4.141 17.179 1.00 4.29 H new ATOM 0 HZ2 LYS A 54 2.738 3.559 17.527 1.00 4.29 H new ATOM 0 HZ3 LYS A 54 3.516 3.098 16.090 1.00 4.29 H new ATOM 879 N SER A 55 -2.078 3.470 12.251 1.00 2.37 N ATOM 880 CA SER A 55 -3.283 2.605 12.068 1.00 2.59 C ATOM 881 C SER A 55 -3.825 2.760 10.645 1.00 2.40 C ATOM 882 O SER A 55 -3.223 3.406 9.808 1.00 2.92 O ATOM 883 CB SER A 55 -4.362 3.018 13.070 1.00 3.14 C ATOM 884 OG SER A 55 -3.744 3.440 14.279 1.00 3.18 O ATOM 0 H SER A 55 -2.252 4.473 12.188 1.00 2.37 H new ATOM 0 HA SER A 55 -3.005 1.564 12.235 1.00 2.59 H new ATOM 0 HB2 SER A 55 -4.968 3.824 12.657 1.00 3.14 H new ATOM 0 HB3 SER A 55 -5.034 2.182 13.264 1.00 3.14 H new ATOM 0 HG SER A 55 -4.433 3.707 14.923 1.00 3.18 H new ATOM 890 N GLY A 56 -4.960 2.167 10.373 1.00 2.54 N ATOM 891 CA GLY A 56 -5.558 2.265 9.009 1.00 2.49 C ATOM 892 C GLY A 56 -6.158 3.659 8.795 1.00 1.99 C ATOM 893 O GLY A 56 -6.334 4.095 7.673 1.00 1.98 O ATOM 0 H GLY A 56 -5.500 1.617 11.041 1.00 2.54 H new ATOM 0 HA2 GLY A 56 -4.796 2.069 8.255 1.00 2.49 H new ATOM 0 HA3 GLY A 56 -6.330 1.506 8.887 1.00 2.49 H new ATOM 897 N ALA A 57 -6.474 4.363 9.858 1.00 1.85 N ATOM 898 CA ALA A 57 -7.062 5.732 9.711 1.00 1.54 C ATOM 899 C ALA A 57 -6.091 6.625 8.934 1.00 1.29 C ATOM 900 O ALA A 57 -6.485 7.379 8.061 1.00 1.19 O ATOM 901 CB ALA A 57 -7.308 6.331 11.096 1.00 1.52 C ATOM 0 H ALA A 57 -6.350 4.048 10.820 1.00 1.85 H new ATOM 0 HA ALA A 57 -8.006 5.666 9.170 1.00 1.54 H new ATOM 0 HB1 ALA A 57 -7.736 7.328 10.990 1.00 1.52 H new ATOM 0 HB2 ALA A 57 -8.000 5.696 11.650 1.00 1.52 H new ATOM 0 HB3 ALA A 57 -6.364 6.397 11.637 1.00 1.52 H new ATOM 907 N GLU A 58 -4.820 6.537 9.239 1.00 1.29 N ATOM 908 CA GLU A 58 -3.813 7.368 8.521 1.00 1.17 C ATOM 909 C GLU A 58 -3.812 6.986 7.037 1.00 0.92 C ATOM 910 O GLU A 58 -3.542 7.803 6.182 1.00 0.75 O ATOM 911 CB GLU A 58 -2.425 7.125 9.119 1.00 1.40 C ATOM 912 CG GLU A 58 -2.193 8.091 10.283 1.00 2.02 C ATOM 913 CD GLU A 58 -3.122 7.726 11.442 1.00 3.70 C ATOM 914 OE1 GLU A 58 -3.189 6.554 11.775 1.00 4.63 O ATOM 915 OE2 GLU A 58 -3.752 8.624 11.977 1.00 4.83 O ATOM 0 H GLU A 58 -4.438 5.922 9.958 1.00 1.29 H new ATOM 0 HA GLU A 58 -4.066 8.423 8.626 1.00 1.17 H new ATOM 0 HB2 GLU A 58 -2.342 6.095 9.466 1.00 1.40 H new ATOM 0 HB3 GLU A 58 -1.659 7.267 8.357 1.00 1.40 H new ATOM 0 HG2 GLU A 58 -1.153 8.043 10.607 1.00 2.02 H new ATOM 0 HG3 GLU A 58 -2.380 9.116 9.962 1.00 2.02 H new ATOM 922 N ALA A 59 -4.127 5.749 6.731 1.00 1.06 N ATOM 923 CA ALA A 59 -4.163 5.308 5.303 1.00 0.91 C ATOM 924 C ALA A 59 -5.296 6.041 4.587 1.00 0.84 C ATOM 925 O ALA A 59 -5.200 6.357 3.416 1.00 0.89 O ATOM 926 CB ALA A 59 -4.411 3.800 5.241 1.00 1.19 C ATOM 0 H ALA A 59 -4.361 5.026 7.411 1.00 1.06 H new ATOM 0 HA ALA A 59 -3.212 5.536 4.821 1.00 0.91 H new ATOM 0 HB1 ALA A 59 -4.437 3.478 4.200 1.00 1.19 H new ATOM 0 HB2 ALA A 59 -3.609 3.278 5.762 1.00 1.19 H new ATOM 0 HB3 ALA A 59 -5.364 3.568 5.717 1.00 1.19 H new ATOM 932 N LYS A 60 -6.365 6.323 5.289 1.00 0.98 N ATOM 933 CA LYS A 60 -7.508 7.049 4.664 1.00 1.15 C ATOM 934 C LYS A 60 -7.040 8.441 4.244 1.00 1.01 C ATOM 935 O LYS A 60 -7.381 8.928 3.182 1.00 1.23 O ATOM 936 CB LYS A 60 -8.651 7.176 5.672 1.00 1.50 C ATOM 937 CG LYS A 60 -9.986 7.211 4.926 1.00 2.53 C ATOM 938 CD LYS A 60 -11.069 7.797 5.837 1.00 3.30 C ATOM 939 CE LYS A 60 -11.642 6.699 6.739 1.00 2.94 C ATOM 940 NZ LYS A 60 -13.125 6.663 6.595 1.00 3.76 N ATOM 0 H LYS A 60 -6.494 6.080 6.271 1.00 0.98 H new ATOM 0 HA LYS A 60 -7.861 6.498 3.792 1.00 1.15 H new ATOM 0 HB2 LYS A 60 -8.632 6.337 6.367 1.00 1.50 H new ATOM 0 HB3 LYS A 60 -8.529 8.083 6.264 1.00 1.50 H new ATOM 0 HG2 LYS A 60 -9.893 7.812 4.022 1.00 2.53 H new ATOM 0 HG3 LYS A 60 -10.265 6.205 4.613 1.00 2.53 H new ATOM 0 HD2 LYS A 60 -10.650 8.598 6.446 1.00 3.30 H new ATOM 0 HD3 LYS A 60 -11.864 8.237 5.235 1.00 3.30 H new ATOM 0 HE2 LYS A 60 -11.216 5.733 6.469 1.00 2.94 H new ATOM 0 HE3 LYS A 60 -11.371 6.888 7.778 1.00 2.94 H new ATOM 0 HZ1 LYS A 60 -13.515 5.918 7.207 1.00 3.76 H new ATOM 0 HZ2 LYS A 60 -13.523 7.583 6.873 1.00 3.76 H new ATOM 0 HZ3 LYS A 60 -13.373 6.463 5.605 1.00 3.76 H new ATOM 954 N LYS A 61 -6.247 9.077 5.069 1.00 0.84 N ATOM 955 CA LYS A 61 -5.731 10.435 4.725 1.00 0.97 C ATOM 956 C LYS A 61 -4.862 10.327 3.468 1.00 0.95 C ATOM 957 O LYS A 61 -5.029 11.070 2.522 1.00 1.11 O ATOM 958 CB LYS A 61 -4.897 10.972 5.900 1.00 1.00 C ATOM 959 CG LYS A 61 -4.265 12.326 5.538 1.00 1.72 C ATOM 960 CD LYS A 61 -5.356 13.395 5.417 1.00 2.93 C ATOM 961 CE LYS A 61 -5.053 14.309 4.226 1.00 4.11 C ATOM 962 NZ LYS A 61 -5.563 15.679 4.511 1.00 5.17 N ATOM 0 H LYS A 61 -5.934 8.712 5.969 1.00 0.84 H new ATOM 0 HA LYS A 61 -6.559 11.119 4.536 1.00 0.97 H new ATOM 0 HB2 LYS A 61 -5.529 11.083 6.781 1.00 1.00 H new ATOM 0 HB3 LYS A 61 -4.116 10.256 6.156 1.00 1.00 H new ATOM 0 HG2 LYS A 61 -3.543 12.616 6.301 1.00 1.72 H new ATOM 0 HG3 LYS A 61 -3.719 12.243 4.598 1.00 1.72 H new ATOM 0 HD2 LYS A 61 -6.329 12.922 5.286 1.00 2.93 H new ATOM 0 HD3 LYS A 61 -5.407 13.982 6.334 1.00 2.93 H new ATOM 0 HE2 LYS A 61 -3.979 14.340 4.041 1.00 4.11 H new ATOM 0 HE3 LYS A 61 -5.521 13.916 3.323 1.00 4.11 H new ATOM 0 HZ1 LYS A 61 -5.358 16.301 3.703 1.00 5.17 H new ATOM 0 HZ2 LYS A 61 -6.591 15.641 4.667 1.00 5.17 H new ATOM 0 HZ3 LYS A 61 -5.097 16.053 5.362 1.00 5.17 H new ATOM 976 N LEU A 62 -3.936 9.402 3.460 1.00 0.98 N ATOM 977 CA LEU A 62 -3.038 9.220 2.281 1.00 1.20 C ATOM 978 C LEU A 62 -3.884 9.054 0.994 1.00 1.38 C ATOM 979 O LEU A 62 -4.517 8.032 0.824 1.00 1.56 O ATOM 980 CB LEU A 62 -2.191 7.961 2.497 1.00 1.32 C ATOM 981 CG LEU A 62 -1.308 8.143 3.738 1.00 1.34 C ATOM 982 CD1 LEU A 62 -1.126 6.797 4.450 1.00 1.79 C ATOM 983 CD2 LEU A 62 0.062 8.678 3.318 1.00 1.59 C ATOM 0 H LEU A 62 -3.762 8.757 4.231 1.00 0.98 H new ATOM 0 HA LEU A 62 -2.394 10.093 2.173 1.00 1.20 H new ATOM 0 HB2 LEU A 62 -2.837 7.092 2.622 1.00 1.32 H new ATOM 0 HB3 LEU A 62 -1.570 7.773 1.621 1.00 1.32 H new ATOM 0 HG LEU A 62 -1.788 8.850 4.415 1.00 1.34 H new ATOM 0 HD11 LEU A 62 -0.498 6.933 5.330 1.00 1.79 H new ATOM 0 HD12 LEU A 62 -2.099 6.412 4.754 1.00 1.79 H new ATOM 0 HD13 LEU A 62 -0.651 6.088 3.772 1.00 1.79 H new ATOM 0 HD21 LEU A 62 0.688 8.807 4.201 1.00 1.59 H new ATOM 0 HD22 LEU A 62 0.536 7.971 2.637 1.00 1.59 H new ATOM 0 HD23 LEU A 62 -0.060 9.638 2.817 1.00 1.59 H new ATOM 995 N PRO A 63 -3.885 10.054 0.117 1.00 1.50 N ATOM 996 CA PRO A 63 -4.669 9.973 -1.132 1.00 1.76 C ATOM 997 C PRO A 63 -4.110 8.869 -2.035 1.00 2.10 C ATOM 998 O PRO A 63 -3.048 9.009 -2.610 1.00 3.17 O ATOM 999 CB PRO A 63 -4.503 11.348 -1.798 1.00 1.90 C ATOM 1000 CG PRO A 63 -3.523 12.177 -0.933 1.00 1.87 C ATOM 1001 CD PRO A 63 -3.130 11.320 0.280 1.00 1.58 C ATOM 0 HA PRO A 63 -5.716 9.734 -0.947 1.00 1.76 H new ATOM 0 HB2 PRO A 63 -4.118 11.238 -2.812 1.00 1.90 H new ATOM 0 HB3 PRO A 63 -5.466 11.854 -1.876 1.00 1.90 H new ATOM 0 HG2 PRO A 63 -2.640 12.450 -1.511 1.00 1.87 H new ATOM 0 HG3 PRO A 63 -3.991 13.106 -0.609 1.00 1.87 H new ATOM 0 HD2 PRO A 63 -2.055 11.138 0.303 1.00 1.58 H new ATOM 0 HD3 PRO A 63 -3.390 11.817 1.215 1.00 1.58 H new ATOM 1009 N GLY A 64 -4.822 7.778 -2.166 1.00 1.76 N ATOM 1010 CA GLY A 64 -4.338 6.666 -3.036 1.00 2.14 C ATOM 1011 C GLY A 64 -4.667 5.320 -2.388 1.00 1.79 C ATOM 1012 O GLY A 64 -5.038 4.376 -3.059 1.00 1.87 O ATOM 0 H GLY A 64 -5.718 7.610 -1.707 1.00 1.76 H new ATOM 0 HA2 GLY A 64 -4.806 6.731 -4.018 1.00 2.14 H new ATOM 0 HA3 GLY A 64 -3.262 6.753 -3.189 1.00 2.14 H new ATOM 1016 N VAL A 65 -4.529 5.225 -1.089 1.00 1.64 N ATOM 1017 CA VAL A 65 -4.830 3.933 -0.393 1.00 1.57 C ATOM 1018 C VAL A 65 -6.243 4.003 0.191 1.00 1.53 C ATOM 1019 O VAL A 65 -6.444 4.473 1.295 1.00 2.25 O ATOM 1020 CB VAL A 65 -3.822 3.659 0.749 1.00 1.76 C ATOM 1021 CG1 VAL A 65 -3.537 2.157 0.817 1.00 1.89 C ATOM 1022 CG2 VAL A 65 -2.495 4.395 0.514 1.00 2.12 C ATOM 0 H VAL A 65 -4.222 5.984 -0.480 1.00 1.64 H new ATOM 0 HA VAL A 65 -4.751 3.123 -1.118 1.00 1.57 H new ATOM 0 HB VAL A 65 -4.261 4.017 1.680 1.00 1.76 H new ATOM 0 HG11 VAL A 65 -2.827 1.957 1.620 1.00 1.89 H new ATOM 0 HG12 VAL A 65 -4.465 1.619 1.011 1.00 1.89 H new ATOM 0 HG13 VAL A 65 -3.115 1.823 -0.131 1.00 1.89 H new ATOM 0 HG21 VAL A 65 -1.810 4.181 1.334 1.00 2.12 H new ATOM 0 HG22 VAL A 65 -2.054 4.059 -0.424 1.00 2.12 H new ATOM 0 HG23 VAL A 65 -2.678 5.468 0.465 1.00 2.12 H new ATOM 1032 N GLY A 66 -7.222 3.543 -0.547 1.00 1.46 N ATOM 1033 CA GLY A 66 -8.630 3.582 -0.046 1.00 1.93 C ATOM 1034 C GLY A 66 -8.765 2.683 1.184 1.00 1.47 C ATOM 1035 O GLY A 66 -7.823 2.491 1.929 1.00 2.63 O ATOM 0 H GLY A 66 -7.106 3.141 -1.477 1.00 1.46 H new ATOM 0 HA2 GLY A 66 -8.908 4.605 0.207 1.00 1.93 H new ATOM 0 HA3 GLY A 66 -9.314 3.250 -0.828 1.00 1.93 H new ATOM 1039 N THR A 67 -9.932 2.128 1.398 1.00 1.38 N ATOM 1040 CA THR A 67 -10.138 1.237 2.578 1.00 2.04 C ATOM 1041 C THR A 67 -9.997 -0.227 2.149 1.00 1.69 C ATOM 1042 O THR A 67 -10.583 -1.113 2.742 1.00 2.71 O ATOM 1043 CB THR A 67 -11.538 1.465 3.154 1.00 3.37 C ATOM 1044 OG1 THR A 67 -12.438 1.780 2.100 1.00 3.40 O ATOM 1045 CG2 THR A 67 -11.496 2.621 4.155 1.00 4.68 C ATOM 0 H THR A 67 -10.752 2.255 0.804 1.00 1.38 H new ATOM 0 HA THR A 67 -9.390 1.466 3.337 1.00 2.04 H new ATOM 0 HB THR A 67 -11.875 0.560 3.660 1.00 3.37 H new ATOM 0 HG1 THR A 67 -13.335 1.924 2.468 1.00 3.40 H new ATOM 0 HG21 THR A 67 -12.493 2.783 4.565 1.00 4.68 H new ATOM 0 HG22 THR A 67 -10.806 2.378 4.963 1.00 4.68 H new ATOM 0 HG23 THR A 67 -11.159 3.527 3.651 1.00 4.68 H new ATOM 1053 N LYS A 68 -9.222 -0.485 1.126 1.00 1.35 N ATOM 1054 CA LYS A 68 -9.033 -1.888 0.655 1.00 1.13 C ATOM 1055 C LYS A 68 -7.551 -2.251 0.746 1.00 0.86 C ATOM 1056 O LYS A 68 -7.193 -3.333 1.174 1.00 0.91 O ATOM 1057 CB LYS A 68 -9.501 -2.005 -0.797 1.00 1.58 C ATOM 1058 CG LYS A 68 -10.964 -2.452 -0.829 1.00 2.31 C ATOM 1059 CD LYS A 68 -11.562 -2.144 -2.203 1.00 3.44 C ATOM 1060 CE LYS A 68 -11.983 -0.673 -2.260 1.00 5.30 C ATOM 1061 NZ LYS A 68 -12.061 -0.234 -3.682 1.00 6.74 N ATOM 0 H LYS A 68 -8.710 0.220 0.595 1.00 1.35 H new ATOM 0 HA LYS A 68 -9.615 -2.567 1.277 1.00 1.13 H new ATOM 0 HB2 LYS A 68 -9.392 -1.046 -1.303 1.00 1.58 H new ATOM 0 HB3 LYS A 68 -8.879 -2.722 -1.334 1.00 1.58 H new ATOM 0 HG2 LYS A 68 -11.034 -3.520 -0.621 1.00 2.31 H new ATOM 0 HG3 LYS A 68 -11.529 -1.939 -0.051 1.00 2.31 H new ATOM 0 HD2 LYS A 68 -10.832 -2.355 -2.984 1.00 3.44 H new ATOM 0 HD3 LYS A 68 -12.422 -2.787 -2.389 1.00 3.44 H new ATOM 0 HE2 LYS A 68 -12.950 -0.541 -1.774 1.00 5.30 H new ATOM 0 HE3 LYS A 68 -11.266 -0.057 -1.717 1.00 5.30 H new ATOM 0 HZ1 LYS A 68 -12.347 0.765 -3.722 1.00 6.74 H new ATOM 0 HZ2 LYS A 68 -11.130 -0.346 -4.131 1.00 6.74 H new ATOM 0 HZ3 LYS A 68 -12.761 -0.815 -4.187 1.00 6.74 H new ATOM 1075 N ILE A 69 -6.689 -1.349 0.350 1.00 0.86 N ATOM 1076 CA ILE A 69 -5.224 -1.624 0.411 1.00 0.66 C ATOM 1077 C ILE A 69 -4.672 -1.172 1.765 1.00 0.65 C ATOM 1078 O ILE A 69 -3.669 -1.677 2.232 1.00 0.60 O ATOM 1079 CB ILE A 69 -4.512 -0.863 -0.709 1.00 0.63 C ATOM 1080 CG1 ILE A 69 -5.179 -1.170 -2.059 1.00 0.69 C ATOM 1081 CG2 ILE A 69 -3.038 -1.276 -0.755 1.00 0.75 C ATOM 1082 CD1 ILE A 69 -5.123 -2.674 -2.355 1.00 2.07 C ATOM 0 H ILE A 69 -6.940 -0.430 -0.014 1.00 0.86 H new ATOM 0 HA ILE A 69 -5.053 -2.694 0.289 1.00 0.66 H new ATOM 0 HB ILE A 69 -4.582 0.207 -0.514 1.00 0.63 H new ATOM 0 HG12 ILE A 69 -6.216 -0.835 -2.044 1.00 0.69 H new ATOM 0 HG13 ILE A 69 -4.677 -0.618 -2.853 1.00 0.69 H new ATOM 0 HG21 ILE A 69 -2.533 -0.733 -1.554 1.00 0.75 H new ATOM 0 HG22 ILE A 69 -2.565 -1.042 0.199 1.00 0.75 H new ATOM 0 HG23 ILE A 69 -2.966 -2.347 -0.943 1.00 0.75 H new ATOM 0 HD11 ILE A 69 -5.600 -2.874 -3.315 1.00 2.07 H new ATOM 0 HD12 ILE A 69 -4.083 -2.999 -2.392 1.00 2.07 H new ATOM 0 HD13 ILE A 69 -5.646 -3.219 -1.569 1.00 2.07 H new ATOM 1094 N ALA A 70 -5.319 -0.223 2.402 1.00 0.78 N ATOM 1095 CA ALA A 70 -4.836 0.263 3.732 1.00 0.85 C ATOM 1096 C ALA A 70 -4.746 -0.911 4.714 1.00 0.82 C ATOM 1097 O ALA A 70 -3.964 -0.892 5.645 1.00 0.82 O ATOM 1098 CB ALA A 70 -5.812 1.308 4.278 1.00 1.04 C ATOM 0 H ALA A 70 -6.162 0.235 2.056 1.00 0.78 H new ATOM 0 HA ALA A 70 -3.849 0.709 3.613 1.00 0.85 H new ATOM 0 HB1 ALA A 70 -5.461 1.663 5.247 1.00 1.04 H new ATOM 0 HB2 ALA A 70 -5.872 2.147 3.585 1.00 1.04 H new ATOM 0 HB3 ALA A 70 -6.799 0.860 4.392 1.00 1.04 H new ATOM 1104 N GLU A 71 -5.537 -1.935 4.505 1.00 0.85 N ATOM 1105 CA GLU A 71 -5.499 -3.115 5.416 1.00 0.87 C ATOM 1106 C GLU A 71 -4.202 -3.890 5.175 1.00 0.73 C ATOM 1107 O GLU A 71 -3.582 -4.381 6.101 1.00 0.75 O ATOM 1108 CB GLU A 71 -6.697 -4.022 5.130 1.00 1.00 C ATOM 1109 CG GLU A 71 -7.127 -4.720 6.422 1.00 1.60 C ATOM 1110 CD GLU A 71 -7.956 -5.959 6.080 1.00 1.95 C ATOM 1111 OE1 GLU A 71 -7.375 -6.929 5.622 1.00 3.19 O ATOM 1112 OE2 GLU A 71 -9.158 -5.918 6.285 1.00 2.41 O ATOM 0 H GLU A 71 -6.208 -2.002 3.740 1.00 0.85 H new ATOM 0 HA GLU A 71 -5.541 -2.781 6.453 1.00 0.87 H new ATOM 0 HB2 GLU A 71 -7.523 -3.435 4.728 1.00 1.00 H new ATOM 0 HB3 GLU A 71 -6.434 -4.762 4.374 1.00 1.00 H new ATOM 0 HG2 GLU A 71 -6.250 -5.005 7.003 1.00 1.60 H new ATOM 0 HG3 GLU A 71 -7.711 -4.038 7.040 1.00 1.60 H new ATOM 1119 N LYS A 72 -3.788 -3.997 3.937 1.00 0.67 N ATOM 1120 CA LYS A 72 -2.527 -4.732 3.623 1.00 0.68 C ATOM 1121 C LYS A 72 -1.348 -4.003 4.271 1.00 0.68 C ATOM 1122 O LYS A 72 -0.471 -4.615 4.852 1.00 0.73 O ATOM 1123 CB LYS A 72 -2.330 -4.781 2.107 1.00 0.76 C ATOM 1124 CG LYS A 72 -1.388 -5.933 1.751 1.00 1.55 C ATOM 1125 CD LYS A 72 -2.155 -7.257 1.811 1.00 1.74 C ATOM 1126 CE LYS A 72 -2.708 -7.590 0.423 1.00 1.78 C ATOM 1127 NZ LYS A 72 -3.982 -6.848 0.204 1.00 2.83 N ATOM 0 H LYS A 72 -4.271 -3.605 3.129 1.00 0.67 H new ATOM 0 HA LYS A 72 -2.586 -5.749 4.011 1.00 0.68 H new ATOM 0 HB2 LYS A 72 -3.290 -4.915 1.609 1.00 0.76 H new ATOM 0 HB3 LYS A 72 -1.917 -3.837 1.753 1.00 0.76 H new ATOM 0 HG2 LYS A 72 -0.975 -5.784 0.753 1.00 1.55 H new ATOM 0 HG3 LYS A 72 -0.547 -5.956 2.444 1.00 1.55 H new ATOM 0 HD2 LYS A 72 -1.497 -8.056 2.153 1.00 1.74 H new ATOM 0 HD3 LYS A 72 -2.970 -7.185 2.531 1.00 1.74 H new ATOM 0 HE2 LYS A 72 -1.982 -7.321 -0.344 1.00 1.78 H new ATOM 0 HE3 LYS A 72 -2.880 -8.663 0.336 1.00 1.78 H new ATOM 0 HZ1 LYS A 72 -4.577 -7.372 -0.469 1.00 2.83 H new ATOM 0 HZ2 LYS A 72 -4.486 -6.749 1.108 1.00 2.83 H new ATOM 0 HZ3 LYS A 72 -3.773 -5.905 -0.180 1.00 2.83 H new ATOM 1141 N ILE A 73 -1.330 -2.696 4.183 1.00 0.75 N ATOM 1142 CA ILE A 73 -0.219 -1.911 4.798 1.00 0.87 C ATOM 1143 C ILE A 73 -0.242 -2.128 6.315 1.00 0.77 C ATOM 1144 O ILE A 73 0.790 -2.257 6.956 1.00 0.87 O ATOM 1145 CB ILE A 73 -0.407 -0.427 4.460 1.00 1.08 C ATOM 1146 CG1 ILE A 73 -0.419 -0.265 2.933 1.00 1.34 C ATOM 1147 CG2 ILE A 73 0.745 0.391 5.055 1.00 1.21 C ATOM 1148 CD1 ILE A 73 -0.573 1.213 2.555 1.00 1.12 C ATOM 0 H ILE A 73 -2.041 -2.138 3.709 1.00 0.75 H new ATOM 0 HA ILE A 73 0.744 -2.239 4.407 1.00 0.87 H new ATOM 0 HB ILE A 73 -1.348 -0.070 4.879 1.00 1.08 H new ATOM 0 HG12 ILE A 73 0.505 -0.661 2.511 1.00 1.34 H new ATOM 0 HG13 ILE A 73 -1.238 -0.844 2.506 1.00 1.34 H new ATOM 0 HG21 ILE A 73 0.607 1.445 4.812 1.00 1.21 H new ATOM 0 HG22 ILE A 73 0.758 0.267 6.138 1.00 1.21 H new ATOM 0 HG23 ILE A 73 1.691 0.044 4.639 1.00 1.21 H new ATOM 0 HD11 ILE A 73 -0.580 1.312 1.470 1.00 1.12 H new ATOM 0 HD12 ILE A 73 -1.509 1.597 2.960 1.00 1.12 H new ATOM 0 HD13 ILE A 73 0.261 1.782 2.966 1.00 1.12 H new ATOM 1160 N ASP A 74 -1.417 -2.198 6.886 1.00 0.74 N ATOM 1161 CA ASP A 74 -1.528 -2.436 8.352 1.00 0.75 C ATOM 1162 C ASP A 74 -0.959 -3.821 8.670 1.00 0.74 C ATOM 1163 O ASP A 74 -0.426 -4.052 9.738 1.00 0.83 O ATOM 1164 CB ASP A 74 -3.000 -2.378 8.770 1.00 0.84 C ATOM 1165 CG ASP A 74 -3.411 -0.921 8.993 1.00 1.89 C ATOM 1166 OD1 ASP A 74 -3.451 -0.182 8.023 1.00 3.34 O ATOM 1167 OD2 ASP A 74 -3.680 -0.570 10.129 1.00 2.28 O ATOM 0 H ASP A 74 -2.306 -2.100 6.396 1.00 0.74 H new ATOM 0 HA ASP A 74 -0.972 -1.672 8.896 1.00 0.75 H new ATOM 0 HB2 ASP A 74 -3.626 -2.830 8.000 1.00 0.84 H new ATOM 0 HB3 ASP A 74 -3.153 -2.954 9.683 1.00 0.84 H new ATOM 1172 N GLU A 75 -1.060 -4.738 7.737 1.00 0.72 N ATOM 1173 CA GLU A 75 -0.518 -6.109 7.964 1.00 0.80 C ATOM 1174 C GLU A 75 1.000 -6.023 8.118 1.00 0.86 C ATOM 1175 O GLU A 75 1.596 -6.755 8.885 1.00 0.97 O ATOM 1176 CB GLU A 75 -0.859 -6.999 6.767 1.00 0.86 C ATOM 1177 CG GLU A 75 -1.075 -8.436 7.243 1.00 1.28 C ATOM 1178 CD GLU A 75 -2.349 -8.508 8.089 1.00 2.30 C ATOM 1179 OE1 GLU A 75 -3.301 -7.825 7.748 1.00 3.22 O ATOM 1180 OE2 GLU A 75 -2.350 -9.243 9.061 1.00 3.42 O ATOM 0 H GLU A 75 -1.496 -4.592 6.827 1.00 0.72 H new ATOM 0 HA GLU A 75 -0.958 -6.535 8.866 1.00 0.80 H new ATOM 0 HB2 GLU A 75 -1.757 -6.631 6.271 1.00 0.86 H new ATOM 0 HB3 GLU A 75 -0.053 -6.965 6.034 1.00 0.86 H new ATOM 0 HG2 GLU A 75 -1.156 -9.106 6.387 1.00 1.28 H new ATOM 0 HG3 GLU A 75 -0.218 -8.769 7.828 1.00 1.28 H new ATOM 1187 N PHE A 76 1.628 -5.119 7.401 1.00 0.84 N ATOM 1188 CA PHE A 76 3.111 -4.968 7.511 1.00 0.96 C ATOM 1189 C PHE A 76 3.475 -4.615 8.943 1.00 1.02 C ATOM 1190 O PHE A 76 4.397 -5.161 9.518 1.00 1.19 O ATOM 1191 CB PHE A 76 3.598 -3.838 6.587 1.00 1.07 C ATOM 1192 CG PHE A 76 3.066 -3.986 5.165 1.00 0.96 C ATOM 1193 CD1 PHE A 76 2.529 -5.201 4.699 1.00 1.80 C ATOM 1194 CD2 PHE A 76 3.121 -2.882 4.306 1.00 2.19 C ATOM 1195 CE1 PHE A 76 2.053 -5.300 3.386 1.00 2.08 C ATOM 1196 CE2 PHE A 76 2.647 -2.983 2.993 1.00 2.36 C ATOM 1197 CZ PHE A 76 2.111 -4.192 2.534 1.00 1.67 C ATOM 0 H PHE A 76 1.176 -4.481 6.746 1.00 0.84 H new ATOM 0 HA PHE A 76 3.584 -5.906 7.220 1.00 0.96 H new ATOM 0 HB2 PHE A 76 3.282 -2.877 6.993 1.00 1.07 H new ATOM 0 HB3 PHE A 76 4.688 -3.832 6.567 1.00 1.07 H new ATOM 0 HD1 PHE A 76 2.484 -6.058 5.355 1.00 1.80 H new ATOM 0 HD2 PHE A 76 3.531 -1.947 4.658 1.00 2.19 H new ATOM 0 HE1 PHE A 76 1.641 -6.233 3.031 1.00 2.08 H new ATOM 0 HE2 PHE A 76 2.695 -2.129 2.334 1.00 2.36 H new ATOM 0 HZ PHE A 76 1.742 -4.269 1.522 1.00 1.67 H new ATOM 1207 N LEU A 77 2.765 -3.686 9.504 1.00 1.03 N ATOM 1208 CA LEU A 77 3.059 -3.250 10.895 1.00 1.29 C ATOM 1209 C LEU A 77 2.224 -4.046 11.909 1.00 1.40 C ATOM 1210 O LEU A 77 2.314 -3.817 13.102 1.00 1.90 O ATOM 1211 CB LEU A 77 2.759 -1.755 11.008 1.00 1.45 C ATOM 1212 CG LEU A 77 3.466 -1.008 9.864 1.00 1.26 C ATOM 1213 CD1 LEU A 77 2.564 0.102 9.340 1.00 1.63 C ATOM 1214 CD2 LEU A 77 4.779 -0.418 10.372 1.00 2.32 C ATOM 0 H LEU A 77 1.985 -3.204 9.057 1.00 1.03 H new ATOM 0 HA LEU A 77 4.109 -3.436 11.120 1.00 1.29 H new ATOM 0 HB2 LEU A 77 1.684 -1.583 10.960 1.00 1.45 H new ATOM 0 HB3 LEU A 77 3.100 -1.376 11.971 1.00 1.45 H new ATOM 0 HG LEU A 77 3.678 -1.705 9.053 1.00 1.26 H new ATOM 0 HD11 LEU A 77 3.068 0.629 8.530 1.00 1.63 H new ATOM 0 HD12 LEU A 77 1.634 -0.329 8.969 1.00 1.63 H new ATOM 0 HD13 LEU A 77 2.343 0.802 10.146 1.00 1.63 H new ATOM 0 HD21 LEU A 77 5.278 0.111 9.560 1.00 2.32 H new ATOM 0 HD22 LEU A 77 4.575 0.277 11.186 1.00 2.32 H new ATOM 0 HD23 LEU A 77 5.423 -1.220 10.733 1.00 2.32 H new ATOM 1226 N ALA A 78 1.418 -4.982 11.457 1.00 1.13 N ATOM 1227 CA ALA A 78 0.593 -5.787 12.406 1.00 1.30 C ATOM 1228 C ALA A 78 1.350 -7.057 12.825 1.00 1.89 C ATOM 1229 O ALA A 78 0.759 -7.990 13.334 1.00 2.89 O ATOM 1230 CB ALA A 78 -0.721 -6.183 11.729 1.00 1.10 C ATOM 0 H ALA A 78 1.299 -5.219 10.472 1.00 1.13 H new ATOM 0 HA ALA A 78 0.388 -5.186 13.292 1.00 1.30 H new ATOM 0 HB1 ALA A 78 -1.324 -6.771 12.421 1.00 1.10 H new ATOM 0 HB2 ALA A 78 -1.268 -5.285 11.443 1.00 1.10 H new ATOM 0 HB3 ALA A 78 -0.508 -6.776 10.840 1.00 1.10 H new