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 49 TYR OH : rot -100:sc= -1.08 USER MOD Set 1.2: A 61 LYS NZ :NH3+ 157:sc= -0.0858 (180deg=-0.232) USER MOD Single : A 16 THR OG1 : rot 70:sc= -3.38! USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -0.0372 X(o=-0.037,f=-0.21) USER MOD Single : A 27 LYS NZ :NH3+ -162:sc= -0.0303 (180deg=-0.445) USER MOD Single : A 28 ASN : amide:sc= -0.28 K(o=-0.28,f=-2.3!) USER MOD Single : A 34 HIS : no HD1:sc= -0.0296 K(o=-0.03,f=-0.64) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 TYR OH : rot 156:sc= -1.15 USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 HIS : no HD1:sc= -4.58! C(o=-4.6!,f=-5!) 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 67 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 LYS NZ :NH3+ 162:sc= -0.0214 (180deg=-0.271) USER MOD Single : A 72 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 202 N GLY A 13 8.378 0.312 9.311 1.00 1.85 N ATOM 203 CA GLY A 13 8.548 0.786 7.906 1.00 1.60 C ATOM 204 C GLY A 13 8.458 -0.406 6.954 1.00 1.44 C ATOM 205 O GLY A 13 8.546 -1.548 7.366 1.00 2.08 O ATOM 0 HA2 GLY A 13 7.779 1.519 7.662 1.00 1.60 H new ATOM 0 HA3 GLY A 13 9.511 1.284 7.793 1.00 1.60 H new ATOM 209 N GLY A 14 8.287 -0.149 5.681 1.00 1.33 N ATOM 210 CA GLY A 14 8.197 -1.265 4.694 1.00 1.23 C ATOM 211 C GLY A 14 6.816 -1.278 4.032 1.00 1.01 C ATOM 212 O GLY A 14 6.356 -2.306 3.569 1.00 1.06 O ATOM 0 H GLY A 14 8.206 0.787 5.284 1.00 1.33 H new ATOM 0 HA2 GLY A 14 8.971 -1.152 3.935 1.00 1.23 H new ATOM 0 HA3 GLY A 14 8.378 -2.217 5.193 1.00 1.23 H new ATOM 216 N ILE A 15 6.152 -0.148 3.974 1.00 0.88 N ATOM 217 CA ILE A 15 4.804 -0.103 3.330 1.00 0.73 C ATOM 218 C ILE A 15 4.965 -0.216 1.819 1.00 0.62 C ATOM 219 O ILE A 15 4.514 -1.161 1.199 1.00 0.73 O ATOM 220 CB ILE A 15 4.120 1.237 3.628 1.00 0.63 C ATOM 221 CG1 ILE A 15 3.967 1.427 5.136 1.00 0.84 C ATOM 222 CG2 ILE A 15 2.731 1.262 2.986 1.00 0.59 C ATOM 223 CD1 ILE A 15 3.234 2.748 5.394 1.00 1.23 C ATOM 0 H ILE A 15 6.486 0.742 4.344 1.00 0.88 H new ATOM 0 HA ILE A 15 4.204 -0.925 3.721 1.00 0.73 H new ATOM 0 HB ILE A 15 4.735 2.039 3.219 1.00 0.63 H new ATOM 0 HG12 ILE A 15 3.409 0.595 5.567 1.00 0.84 H new ATOM 0 HG13 ILE A 15 4.945 1.438 5.616 1.00 0.84 H new ATOM 0 HG21 ILE A 15 2.248 2.216 3.200 1.00 0.59 H new ATOM 0 HG22 ILE A 15 2.826 1.138 1.907 1.00 0.59 H new ATOM 0 HG23 ILE A 15 2.128 0.451 3.393 1.00 0.59 H new ATOM 0 HD11 ILE A 15 3.118 2.896 6.468 1.00 1.23 H new ATOM 0 HD12 ILE A 15 3.811 3.572 4.974 1.00 1.23 H new ATOM 0 HD13 ILE A 15 2.251 2.717 4.924 1.00 1.23 H new ATOM 235 N THR A 16 5.577 0.772 1.229 1.00 0.52 N ATOM 236 CA THR A 16 5.750 0.781 -0.244 1.00 0.51 C ATOM 237 C THR A 16 6.527 -0.459 -0.711 1.00 0.55 C ATOM 238 O THR A 16 6.491 -0.808 -1.874 1.00 0.58 O ATOM 239 CB THR A 16 6.506 2.042 -0.668 1.00 0.55 C ATOM 240 OG1 THR A 16 6.855 1.928 -2.049 1.00 0.65 O ATOM 241 CG2 THR A 16 7.765 2.195 0.186 1.00 0.63 C ATOM 0 H THR A 16 5.968 1.581 1.712 1.00 0.52 H new ATOM 0 HA THR A 16 4.762 0.769 -0.705 1.00 0.51 H new ATOM 0 HB THR A 16 5.878 2.922 -0.525 1.00 0.55 H new ATOM 0 HG1 THR A 16 6.045 1.993 -2.597 1.00 0.65 H new ATOM 0 HG21 THR A 16 8.303 3.093 -0.117 1.00 0.63 H new ATOM 0 HG22 THR A 16 7.485 2.276 1.236 1.00 0.63 H new ATOM 0 HG23 THR A 16 8.406 1.324 0.048 1.00 0.63 H new ATOM 249 N ASP A 17 7.235 -1.117 0.174 1.00 0.63 N ATOM 250 CA ASP A 17 8.014 -2.325 -0.232 1.00 0.73 C ATOM 251 C ASP A 17 7.059 -3.488 -0.517 1.00 0.63 C ATOM 252 O ASP A 17 7.161 -4.150 -1.533 1.00 0.73 O ATOM 253 CB ASP A 17 8.971 -2.717 0.896 1.00 0.90 C ATOM 254 CG ASP A 17 10.319 -2.023 0.690 1.00 1.57 C ATOM 255 OD1 ASP A 17 10.441 -0.879 1.095 1.00 2.84 O ATOM 256 OD2 ASP A 17 11.205 -2.647 0.130 1.00 2.03 O ATOM 0 H ASP A 17 7.306 -0.868 1.161 1.00 0.63 H new ATOM 0 HA ASP A 17 8.583 -2.099 -1.133 1.00 0.73 H new ATOM 0 HB2 ASP A 17 8.548 -2.434 1.860 1.00 0.90 H new ATOM 0 HB3 ASP A 17 9.106 -3.798 0.913 1.00 0.90 H new ATOM 261 N MET A 18 6.136 -3.743 0.377 1.00 0.60 N ATOM 262 CA MET A 18 5.174 -4.869 0.171 1.00 0.58 C ATOM 263 C MET A 18 4.035 -4.444 -0.768 1.00 0.51 C ATOM 264 O MET A 18 3.279 -5.275 -1.241 1.00 0.55 O ATOM 265 CB MET A 18 4.593 -5.288 1.523 1.00 0.69 C ATOM 266 CG MET A 18 5.536 -6.288 2.194 1.00 1.20 C ATOM 267 SD MET A 18 4.800 -6.872 3.741 1.00 2.05 S ATOM 268 CE MET A 18 5.432 -8.566 3.665 1.00 2.18 C ATOM 0 H MET A 18 6.007 -3.219 1.242 1.00 0.60 H new ATOM 0 HA MET A 18 5.703 -5.706 -0.283 1.00 0.58 H new ATOM 0 HB2 MET A 18 4.459 -4.414 2.160 1.00 0.69 H new ATOM 0 HB3 MET A 18 3.609 -5.736 1.385 1.00 0.69 H new ATOM 0 HG2 MET A 18 5.723 -7.130 1.528 1.00 1.20 H new ATOM 0 HG3 MET A 18 6.499 -5.818 2.392 1.00 1.20 H new ATOM 0 HE1 MET A 18 5.093 -9.120 4.540 1.00 2.18 H new ATOM 0 HE2 MET A 18 5.062 -9.052 2.762 1.00 2.18 H new ATOM 0 HE3 MET A 18 6.522 -8.547 3.647 1.00 2.18 H new ATOM 278 N LEU A 19 3.909 -3.170 -1.058 1.00 0.45 N ATOM 279 CA LEU A 19 2.825 -2.713 -1.977 1.00 0.45 C ATOM 280 C LEU A 19 3.342 -2.822 -3.409 1.00 0.45 C ATOM 281 O LEU A 19 2.619 -3.167 -4.325 1.00 0.54 O ATOM 282 CB LEU A 19 2.466 -1.254 -1.660 1.00 0.46 C ATOM 283 CG LEU A 19 1.109 -1.195 -0.955 1.00 0.63 C ATOM 284 CD1 LEU A 19 0.860 0.226 -0.445 1.00 1.67 C ATOM 285 CD2 LEU A 19 0.007 -1.582 -1.946 1.00 1.50 C ATOM 0 H LEU A 19 4.511 -2.430 -0.697 1.00 0.45 H new ATOM 0 HA LEU A 19 1.933 -3.327 -1.852 1.00 0.45 H new ATOM 0 HB2 LEU A 19 3.234 -0.810 -1.027 1.00 0.46 H new ATOM 0 HB3 LEU A 19 2.434 -0.670 -2.580 1.00 0.46 H new ATOM 0 HG LEU A 19 1.104 -1.888 -0.113 1.00 0.63 H new ATOM 0 HD11 LEU A 19 -0.107 0.268 0.057 1.00 1.67 H new ATOM 0 HD12 LEU A 19 1.646 0.504 0.257 1.00 1.67 H new ATOM 0 HD13 LEU A 19 0.863 0.920 -1.286 1.00 1.67 H new ATOM 0 HD21 LEU A 19 -0.961 -1.541 -1.447 1.00 1.50 H new ATOM 0 HD22 LEU A 19 0.012 -0.887 -2.786 1.00 1.50 H new ATOM 0 HD23 LEU A 19 0.185 -2.594 -2.311 1.00 1.50 H new ATOM 297 N VAL A 20 4.605 -2.547 -3.592 1.00 0.45 N ATOM 298 CA VAL A 20 5.214 -2.642 -4.944 1.00 0.50 C ATOM 299 C VAL A 20 5.402 -4.121 -5.297 1.00 0.51 C ATOM 300 O VAL A 20 5.394 -4.486 -6.455 1.00 0.54 O ATOM 301 CB VAL A 20 6.564 -1.920 -4.938 1.00 0.56 C ATOM 302 CG1 VAL A 20 7.210 -2.011 -6.320 1.00 0.66 C ATOM 303 CG2 VAL A 20 6.348 -0.448 -4.582 1.00 0.64 C ATOM 0 H VAL A 20 5.245 -2.258 -2.853 1.00 0.45 H new ATOM 0 HA VAL A 20 4.568 -2.175 -5.687 1.00 0.50 H new ATOM 0 HB VAL A 20 7.218 -2.389 -4.203 1.00 0.56 H new ATOM 0 HG11 VAL A 20 8.170 -1.495 -6.308 1.00 0.66 H new ATOM 0 HG12 VAL A 20 7.364 -3.058 -6.581 1.00 0.66 H new ATOM 0 HG13 VAL A 20 6.557 -1.545 -7.058 1.00 0.66 H new ATOM 0 HG21 VAL A 20 7.307 0.070 -4.577 1.00 0.64 H new ATOM 0 HG22 VAL A 20 5.691 0.012 -5.320 1.00 0.64 H new ATOM 0 HG23 VAL A 20 5.891 -0.376 -3.595 1.00 0.64 H new ATOM 313 N GLU A 21 5.553 -4.972 -4.308 1.00 0.55 N ATOM 314 CA GLU A 21 5.715 -6.429 -4.589 1.00 0.60 C ATOM 315 C GLU A 21 4.356 -6.975 -5.024 1.00 0.56 C ATOM 316 O GLU A 21 4.253 -7.805 -5.915 1.00 0.57 O ATOM 317 CB GLU A 21 6.182 -7.152 -3.324 1.00 0.72 C ATOM 318 CG GLU A 21 6.923 -8.433 -3.714 1.00 1.21 C ATOM 319 CD GLU A 21 7.159 -9.285 -2.465 1.00 1.71 C ATOM 320 OE1 GLU A 21 7.959 -8.879 -1.638 1.00 2.61 O ATOM 321 OE2 GLU A 21 6.538 -10.329 -2.357 1.00 2.65 O ATOM 0 H GLU A 21 5.571 -4.717 -3.320 1.00 0.55 H new ATOM 0 HA GLU A 21 6.457 -6.586 -5.372 1.00 0.60 H new ATOM 0 HB2 GLU A 21 6.836 -6.503 -2.742 1.00 0.72 H new ATOM 0 HB3 GLU A 21 5.327 -7.392 -2.692 1.00 0.72 H new ATOM 0 HG2 GLU A 21 6.342 -8.994 -4.446 1.00 1.21 H new ATOM 0 HG3 GLU A 21 7.875 -8.187 -4.185 1.00 1.21 H new ATOM 328 N LEU A 22 3.302 -6.483 -4.415 1.00 0.66 N ATOM 329 CA LEU A 22 1.925 -6.926 -4.790 1.00 0.75 C ATOM 330 C LEU A 22 1.732 -6.677 -6.290 1.00 0.62 C ATOM 331 O LEU A 22 1.188 -7.495 -7.007 1.00 0.65 O ATOM 332 CB LEU A 22 0.900 -6.094 -4.001 1.00 1.10 C ATOM 333 CG LEU A 22 -0.432 -6.848 -3.831 1.00 1.02 C ATOM 334 CD1 LEU A 22 -0.923 -7.404 -5.167 1.00 1.77 C ATOM 335 CD2 LEU A 22 -0.260 -7.998 -2.850 1.00 2.59 C ATOM 0 H LEU A 22 3.340 -5.788 -3.669 1.00 0.66 H new ATOM 0 HA LEU A 22 1.788 -7.983 -4.563 1.00 0.75 H new ATOM 0 HB2 LEU A 22 1.307 -5.848 -3.020 1.00 1.10 H new ATOM 0 HB3 LEU A 22 0.721 -5.151 -4.517 1.00 1.10 H new ATOM 0 HG LEU A 22 -1.169 -6.141 -3.450 1.00 1.02 H new ATOM 0 HD11 LEU A 22 -1.865 -7.931 -5.017 1.00 1.77 H new ATOM 0 HD12 LEU A 22 -1.074 -6.584 -5.869 1.00 1.77 H new ATOM 0 HD13 LEU A 22 -0.181 -8.094 -5.569 1.00 1.77 H new ATOM 0 HD21 LEU A 22 -1.208 -8.525 -2.737 1.00 2.59 H new ATOM 0 HD22 LEU A 22 0.496 -8.687 -3.227 1.00 2.59 H new ATOM 0 HD23 LEU A 22 0.055 -7.607 -1.883 1.00 2.59 H new ATOM 347 N ALA A 23 2.199 -5.550 -6.759 1.00 0.60 N ATOM 348 CA ALA A 23 2.082 -5.220 -8.206 1.00 0.64 C ATOM 349 C ALA A 23 3.177 -5.962 -8.988 1.00 0.65 C ATOM 350 O ALA A 23 3.056 -6.188 -10.177 1.00 0.75 O ATOM 351 CB ALA A 23 2.252 -3.707 -8.384 1.00 0.77 C ATOM 0 H ALA A 23 2.661 -4.838 -6.193 1.00 0.60 H new ATOM 0 HA ALA A 23 1.105 -5.526 -8.582 1.00 0.64 H new ATOM 0 HB1 ALA A 23 2.168 -3.453 -9.441 1.00 0.77 H new ATOM 0 HB2 ALA A 23 1.477 -3.185 -7.823 1.00 0.77 H new ATOM 0 HB3 ALA A 23 3.232 -3.405 -8.015 1.00 0.77 H new ATOM 357 N ASN A 24 4.244 -6.339 -8.324 1.00 0.62 N ATOM 358 CA ASN A 24 5.353 -7.062 -9.010 1.00 0.73 C ATOM 359 C ASN A 24 5.017 -8.554 -9.160 1.00 0.82 C ATOM 360 O ASN A 24 5.811 -9.313 -9.678 1.00 1.05 O ATOM 361 CB ASN A 24 6.636 -6.911 -8.190 1.00 0.83 C ATOM 362 CG ASN A 24 7.851 -7.132 -9.092 1.00 1.33 C ATOM 363 OD1 ASN A 24 8.010 -6.460 -10.092 1.00 1.92 O ATOM 364 ND2 ASN A 24 8.721 -8.054 -8.779 1.00 2.15 N ATOM 0 H ASN A 24 4.392 -6.174 -7.328 1.00 0.62 H new ATOM 0 HA ASN A 24 5.490 -6.634 -10.003 1.00 0.73 H new ATOM 0 HB2 ASN A 24 6.679 -5.918 -7.742 1.00 0.83 H new ATOM 0 HB3 ASN A 24 6.643 -7.630 -7.371 1.00 0.83 H new ATOM 0 HD21 ASN A 24 9.535 -8.210 -9.374 1.00 2.15 H new ATOM 0 HD22 ASN A 24 8.587 -8.618 -7.940 1.00 2.15 H new ATOM 371 N PHE A 25 3.849 -8.985 -8.710 1.00 0.72 N ATOM 372 CA PHE A 25 3.449 -10.435 -8.826 1.00 0.88 C ATOM 373 C PHE A 25 3.798 -10.986 -10.222 1.00 1.10 C ATOM 374 O PHE A 25 4.175 -12.133 -10.371 1.00 1.36 O ATOM 375 CB PHE A 25 1.931 -10.551 -8.606 1.00 0.82 C ATOM 376 CG PHE A 25 1.635 -11.122 -7.239 1.00 0.90 C ATOM 377 CD1 PHE A 25 2.273 -12.290 -6.803 1.00 2.12 C ATOM 378 CD2 PHE A 25 0.710 -10.482 -6.411 1.00 1.61 C ATOM 379 CE1 PHE A 25 1.985 -12.813 -5.537 1.00 2.21 C ATOM 380 CE2 PHE A 25 0.419 -11.004 -5.147 1.00 1.76 C ATOM 381 CZ PHE A 25 1.057 -12.170 -4.708 1.00 1.29 C ATOM 0 H PHE A 25 3.152 -8.388 -8.264 1.00 0.72 H new ATOM 0 HA PHE A 25 3.990 -11.012 -8.076 1.00 0.88 H new ATOM 0 HB2 PHE A 25 1.468 -9.569 -8.704 1.00 0.82 H new ATOM 0 HB3 PHE A 25 1.494 -11.188 -9.375 1.00 0.82 H new ATOM 0 HD1 PHE A 25 2.987 -12.787 -7.443 1.00 2.12 H new ATOM 0 HD2 PHE A 25 0.218 -9.581 -6.748 1.00 1.61 H new ATOM 0 HE1 PHE A 25 2.478 -13.712 -5.199 1.00 2.21 H new ATOM 0 HE2 PHE A 25 -0.298 -10.508 -4.510 1.00 1.76 H new ATOM 0 HZ PHE A 25 0.834 -12.573 -3.731 1.00 1.29 H new ATOM 391 N GLU A 26 3.683 -10.163 -11.234 1.00 1.13 N ATOM 392 CA GLU A 26 4.016 -10.609 -12.623 1.00 1.40 C ATOM 393 C GLU A 26 3.169 -11.825 -13.014 1.00 1.34 C ATOM 394 O GLU A 26 3.574 -12.632 -13.830 1.00 1.74 O ATOM 395 CB GLU A 26 5.499 -10.984 -12.696 1.00 1.76 C ATOM 396 CG GLU A 26 6.337 -9.718 -12.884 1.00 2.52 C ATOM 397 CD GLU A 26 7.611 -10.060 -13.660 1.00 2.91 C ATOM 398 OE1 GLU A 26 8.438 -10.775 -13.117 1.00 3.88 O ATOM 399 OE2 GLU A 26 7.738 -9.600 -14.782 1.00 3.07 O ATOM 0 H GLU A 26 3.371 -9.195 -11.158 1.00 1.13 H new ATOM 0 HA GLU A 26 3.803 -9.792 -13.313 1.00 1.40 H new ATOM 0 HB2 GLU A 26 5.800 -11.500 -11.784 1.00 1.76 H new ATOM 0 HB3 GLU A 26 5.671 -11.673 -13.523 1.00 1.76 H new ATOM 0 HG2 GLU A 26 5.762 -8.965 -13.422 1.00 2.52 H new ATOM 0 HG3 GLU A 26 6.593 -9.291 -11.914 1.00 2.52 H new ATOM 406 N LYS A 27 2.000 -11.959 -12.444 1.00 1.10 N ATOM 407 CA LYS A 27 1.126 -13.121 -12.787 1.00 1.21 C ATOM 408 C LYS A 27 -0.313 -12.812 -12.371 1.00 1.24 C ATOM 409 O LYS A 27 -1.196 -12.689 -13.198 1.00 1.38 O ATOM 410 CB LYS A 27 1.616 -14.368 -12.048 1.00 1.51 C ATOM 411 CG LYS A 27 0.966 -15.611 -12.659 1.00 2.12 C ATOM 412 CD LYS A 27 1.575 -16.867 -12.030 1.00 2.68 C ATOM 413 CE LYS A 27 1.106 -18.102 -12.802 1.00 3.39 C ATOM 414 NZ LYS A 27 -0.383 -18.142 -12.817 1.00 4.64 N ATOM 0 H LYS A 27 1.612 -11.314 -11.756 1.00 1.10 H new ATOM 0 HA LYS A 27 1.165 -13.301 -13.861 1.00 1.21 H new ATOM 0 HB2 LYS A 27 2.701 -14.441 -12.116 1.00 1.51 H new ATOM 0 HB3 LYS A 27 1.367 -14.298 -10.989 1.00 1.51 H new ATOM 0 HG2 LYS A 27 -0.111 -15.592 -12.490 1.00 2.12 H new ATOM 0 HG3 LYS A 27 1.119 -15.621 -13.738 1.00 2.12 H new ATOM 0 HD2 LYS A 27 2.663 -16.805 -12.048 1.00 2.68 H new ATOM 0 HD3 LYS A 27 1.278 -16.944 -10.984 1.00 2.68 H new ATOM 0 HE2 LYS A 27 1.490 -18.074 -13.822 1.00 3.39 H new ATOM 0 HE3 LYS A 27 1.500 -19.006 -12.337 1.00 3.39 H new ATOM 0 HZ1 LYS A 27 -0.702 -19.102 -13.059 1.00 4.64 H new ATOM 0 HZ2 LYS A 27 -0.747 -17.883 -11.878 1.00 4.64 H new ATOM 0 HZ3 LYS A 27 -0.741 -17.469 -13.524 1.00 4.64 H new ATOM 428 N ASN A 28 -0.549 -12.681 -11.093 1.00 1.33 N ATOM 429 CA ASN A 28 -1.924 -12.372 -10.604 1.00 1.64 C ATOM 430 C ASN A 28 -2.124 -10.850 -10.524 1.00 1.66 C ATOM 431 O ASN A 28 -3.235 -10.376 -10.378 1.00 2.10 O ATOM 432 CB ASN A 28 -2.110 -12.980 -9.212 1.00 1.77 C ATOM 433 CG ASN A 28 -3.555 -13.458 -9.050 1.00 2.51 C ATOM 434 OD1 ASN A 28 -4.200 -13.818 -10.014 1.00 3.23 O ATOM 435 ND2 ASN A 28 -4.092 -13.477 -7.861 1.00 3.25 N ATOM 0 H ASN A 28 0.156 -12.775 -10.362 1.00 1.33 H new ATOM 0 HA ASN A 28 -2.655 -12.792 -11.295 1.00 1.64 H new ATOM 0 HB2 ASN A 28 -1.423 -13.814 -9.074 1.00 1.77 H new ATOM 0 HB3 ASN A 28 -1.873 -12.241 -8.447 1.00 1.77 H new ATOM 0 HD21 ASN A 28 -5.054 -13.794 -7.741 1.00 3.25 H new ATOM 0 HD22 ASN A 28 -3.550 -13.175 -7.052 1.00 3.25 H new ATOM 442 N VAL A 29 -1.061 -10.083 -10.608 1.00 1.47 N ATOM 443 CA VAL A 29 -1.187 -8.603 -10.526 1.00 1.76 C ATOM 444 C VAL A 29 -0.055 -7.974 -11.346 1.00 2.57 C ATOM 445 O VAL A 29 0.510 -6.962 -10.975 1.00 3.62 O ATOM 446 CB VAL A 29 -1.041 -8.149 -9.072 1.00 1.30 C ATOM 447 CG1 VAL A 29 -1.597 -6.737 -8.923 1.00 1.56 C ATOM 448 CG2 VAL A 29 -1.805 -9.088 -8.127 1.00 0.95 C ATOM 0 H VAL A 29 -0.109 -10.427 -10.731 1.00 1.47 H new ATOM 0 HA VAL A 29 -2.161 -8.298 -10.908 1.00 1.76 H new ATOM 0 HB VAL A 29 0.017 -8.169 -8.810 1.00 1.30 H new ATOM 0 HG11 VAL A 29 -1.494 -6.413 -7.888 1.00 1.56 H new ATOM 0 HG12 VAL A 29 -1.045 -6.058 -9.573 1.00 1.56 H new ATOM 0 HG13 VAL A 29 -2.651 -6.730 -9.202 1.00 1.56 H new ATOM 0 HG21 VAL A 29 -1.686 -8.745 -7.099 1.00 0.95 H new ATOM 0 HG22 VAL A 29 -2.863 -9.087 -8.390 1.00 0.95 H new ATOM 0 HG23 VAL A 29 -1.409 -10.099 -8.220 1.00 0.95 H new ATOM 496 N ILE A 33 -3.973 -4.949 -14.699 1.00 2.97 N ATOM 497 CA ILE A 33 -4.877 -5.946 -14.070 1.00 1.95 C ATOM 498 C ILE A 33 -6.067 -5.210 -13.447 1.00 1.92 C ATOM 499 O ILE A 33 -6.116 -3.995 -13.446 1.00 2.57 O ATOM 500 CB ILE A 33 -4.121 -6.735 -12.984 1.00 2.34 C ATOM 501 CG1 ILE A 33 -2.636 -6.931 -13.365 1.00 2.75 C ATOM 502 CG2 ILE A 33 -4.777 -8.099 -12.811 1.00 3.24 C ATOM 503 CD1 ILE A 33 -2.510 -7.699 -14.680 1.00 2.59 C ATOM 0 HA ILE A 33 -5.231 -6.648 -14.825 1.00 1.95 H new ATOM 0 HB ILE A 33 -4.165 -6.169 -12.054 1.00 2.34 H new ATOM 0 HG12 ILE A 33 -2.148 -5.961 -13.457 1.00 2.75 H new ATOM 0 HG13 ILE A 33 -2.121 -7.472 -12.572 1.00 2.75 H new ATOM 0 HG21 ILE A 33 -4.247 -8.663 -12.044 1.00 3.24 H new ATOM 0 HG22 ILE A 33 -5.817 -7.967 -12.511 1.00 3.24 H new ATOM 0 HG23 ILE A 33 -4.738 -8.644 -13.754 1.00 3.24 H new ATOM 0 HD11 ILE A 33 -1.456 -7.825 -14.928 1.00 2.59 H new ATOM 0 HD12 ILE A 33 -2.978 -8.678 -14.576 1.00 2.59 H new ATOM 0 HD13 ILE A 33 -3.006 -7.143 -15.475 1.00 2.59 H new ATOM 515 N HIS A 34 -7.019 -5.932 -12.908 1.00 1.82 N ATOM 516 CA HIS A 34 -8.201 -5.260 -12.273 1.00 1.94 C ATOM 517 C HIS A 34 -7.809 -4.844 -10.857 1.00 1.66 C ATOM 518 O HIS A 34 -8.121 -3.759 -10.404 1.00 1.82 O ATOM 519 CB HIS A 34 -9.425 -6.203 -12.191 1.00 2.44 C ATOM 520 CG HIS A 34 -9.375 -7.277 -13.249 1.00 3.18 C ATOM 521 ND1 HIS A 34 -8.842 -8.528 -12.994 1.00 3.72 N ATOM 522 CD2 HIS A 34 -9.787 -7.302 -14.557 1.00 4.40 C ATOM 523 CE1 HIS A 34 -8.945 -9.250 -14.121 1.00 4.75 C ATOM 524 NE2 HIS A 34 -9.513 -8.551 -15.108 1.00 5.32 N ATOM 0 H HIS A 34 -7.031 -6.952 -12.879 1.00 1.82 H new ATOM 0 HA HIS A 34 -8.478 -4.400 -12.883 1.00 1.94 H new ATOM 0 HB2 HIS A 34 -9.462 -6.666 -11.205 1.00 2.44 H new ATOM 0 HB3 HIS A 34 -10.340 -5.622 -12.305 1.00 2.44 H new ATOM 0 HD2 HIS A 34 -10.252 -6.479 -15.079 1.00 4.40 H new ATOM 0 HE1 HIS A 34 -8.609 -10.272 -14.218 1.00 4.75 H new ATOM 0 HE2 HIS A 34 -9.704 -8.865 -16.060 1.00 5.32 H new ATOM 532 N LYS A 35 -7.125 -5.712 -10.158 1.00 1.59 N ATOM 533 CA LYS A 35 -6.697 -5.400 -8.762 1.00 1.41 C ATOM 534 C LYS A 35 -5.297 -4.758 -8.767 1.00 1.07 C ATOM 535 O LYS A 35 -4.807 -4.337 -7.738 1.00 0.95 O ATOM 536 CB LYS A 35 -6.653 -6.695 -7.936 1.00 1.74 C ATOM 537 CG LYS A 35 -7.914 -7.541 -8.197 1.00 2.38 C ATOM 538 CD LYS A 35 -8.543 -7.963 -6.866 1.00 2.22 C ATOM 539 CE LYS A 35 -9.180 -9.347 -7.018 1.00 3.26 C ATOM 540 NZ LYS A 35 -10.543 -9.207 -7.603 1.00 4.01 N ATOM 0 H LYS A 35 -6.842 -6.631 -10.498 1.00 1.59 H new ATOM 0 HA LYS A 35 -7.411 -4.704 -8.322 1.00 1.41 H new ATOM 0 HB2 LYS A 35 -5.763 -7.268 -8.194 1.00 1.74 H new ATOM 0 HB3 LYS A 35 -6.581 -6.455 -6.875 1.00 1.74 H new ATOM 0 HG2 LYS A 35 -8.632 -6.968 -8.783 1.00 2.38 H new ATOM 0 HG3 LYS A 35 -7.656 -8.423 -8.783 1.00 2.38 H new ATOM 0 HD2 LYS A 35 -7.784 -7.984 -6.084 1.00 2.22 H new ATOM 0 HD3 LYS A 35 -9.296 -7.236 -6.561 1.00 2.22 H new ATOM 0 HE2 LYS A 35 -8.561 -9.975 -7.658 1.00 3.26 H new ATOM 0 HE3 LYS A 35 -9.238 -9.840 -6.048 1.00 3.26 H new ATOM 0 HZ1 LYS A 35 -10.975 -10.147 -7.706 1.00 4.01 H new ATOM 0 HZ2 LYS A 35 -11.132 -8.622 -6.976 1.00 4.01 H new ATOM 0 HZ3 LYS A 35 -10.475 -8.753 -8.536 1.00 4.01 H new ATOM 554 N TYR A 36 -4.651 -4.683 -9.909 1.00 1.06 N ATOM 555 CA TYR A 36 -3.288 -4.073 -9.973 1.00 0.95 C ATOM 556 C TYR A 36 -3.391 -2.565 -9.699 1.00 0.69 C ATOM 557 O TYR A 36 -2.463 -1.958 -9.197 1.00 0.83 O ATOM 558 CB TYR A 36 -2.689 -4.362 -11.364 1.00 1.21 C ATOM 559 CG TYR A 36 -1.418 -3.573 -11.598 1.00 1.35 C ATOM 560 CD1 TYR A 36 -0.204 -4.004 -11.045 1.00 2.23 C ATOM 561 CD2 TYR A 36 -1.458 -2.413 -12.376 1.00 2.41 C ATOM 562 CE1 TYR A 36 0.967 -3.271 -11.273 1.00 2.35 C ATOM 563 CE2 TYR A 36 -0.288 -1.680 -12.603 1.00 2.70 C ATOM 564 CZ TYR A 36 0.924 -2.108 -12.051 1.00 1.97 C ATOM 565 OH TYR A 36 2.079 -1.385 -12.277 1.00 2.36 O ATOM 0 H TYR A 36 -5.013 -5.020 -10.801 1.00 1.06 H new ATOM 0 HA TYR A 36 -2.632 -4.502 -9.216 1.00 0.95 H new ATOM 0 HB2 TYR A 36 -2.479 -5.428 -11.456 1.00 1.21 H new ATOM 0 HB3 TYR A 36 -3.419 -4.114 -12.134 1.00 1.21 H new ATOM 0 HD1 TYR A 36 -0.172 -4.901 -10.444 1.00 2.23 H new ATOM 0 HD2 TYR A 36 -2.393 -2.082 -12.803 1.00 2.41 H new ATOM 0 HE1 TYR A 36 1.903 -3.603 -10.849 1.00 2.35 H new ATOM 0 HE2 TYR A 36 -0.321 -0.784 -13.205 1.00 2.70 H new ATOM 0 HH TYR A 36 1.983 -0.864 -13.101 1.00 2.36 H new ATOM 575 N ASN A 37 -4.513 -1.963 -10.003 1.00 0.56 N ATOM 576 CA ASN A 37 -4.678 -0.502 -9.738 1.00 0.69 C ATOM 577 C ASN A 37 -4.769 -0.262 -8.220 1.00 0.63 C ATOM 578 O ASN A 37 -4.561 0.838 -7.746 1.00 0.76 O ATOM 579 CB ASN A 37 -5.958 -0.002 -10.411 1.00 0.98 C ATOM 580 CG ASN A 37 -5.712 0.169 -11.911 1.00 1.60 C ATOM 581 OD1 ASN A 37 -5.098 1.130 -12.332 1.00 2.51 O ATOM 582 ND2 ASN A 37 -6.169 -0.728 -12.741 1.00 2.75 N ATOM 0 H ASN A 37 -5.322 -2.421 -10.423 1.00 0.56 H new ATOM 0 HA ASN A 37 -3.821 0.038 -10.140 1.00 0.69 H new ATOM 0 HB2 ASN A 37 -6.770 -0.709 -10.243 1.00 0.98 H new ATOM 0 HB3 ASN A 37 -6.266 0.947 -9.972 1.00 0.98 H new ATOM 0 HD21 ASN A 37 -6.011 -0.623 -13.743 1.00 2.75 H new ATOM 0 HD22 ASN A 37 -6.684 -1.534 -12.388 1.00 2.75 H new ATOM 589 N ALA A 38 -5.082 -1.284 -7.461 1.00 0.60 N ATOM 590 CA ALA A 38 -5.193 -1.135 -5.979 1.00 0.72 C ATOM 591 C ALA A 38 -3.828 -0.805 -5.375 1.00 0.53 C ATOM 592 O ALA A 38 -3.690 0.078 -4.551 1.00 0.51 O ATOM 593 CB ALA A 38 -5.665 -2.468 -5.382 1.00 0.95 C ATOM 0 H ALA A 38 -5.267 -2.224 -7.810 1.00 0.60 H new ATOM 0 HA ALA A 38 -5.897 -0.333 -5.757 1.00 0.72 H new ATOM 0 HB1 ALA A 38 -5.750 -2.372 -4.300 1.00 0.95 H new ATOM 0 HB2 ALA A 38 -6.637 -2.730 -5.800 1.00 0.95 H new ATOM 0 HB3 ALA A 38 -4.944 -3.250 -5.621 1.00 0.95 H new ATOM 599 N TYR A 39 -2.837 -1.555 -5.753 1.00 0.51 N ATOM 600 CA TYR A 39 -1.460 -1.364 -5.187 1.00 0.48 C ATOM 601 C TYR A 39 -0.648 -0.396 -6.049 1.00 0.47 C ATOM 602 O TYR A 39 0.395 0.075 -5.636 1.00 0.56 O ATOM 603 CB TYR A 39 -0.734 -2.727 -5.111 1.00 0.60 C ATOM 604 CG TYR A 39 -1.757 -3.837 -4.989 1.00 0.67 C ATOM 605 CD1 TYR A 39 -2.396 -4.069 -3.768 1.00 2.21 C ATOM 606 CD2 TYR A 39 -2.100 -4.590 -6.116 1.00 1.92 C ATOM 607 CE1 TYR A 39 -3.375 -5.064 -3.671 1.00 2.31 C ATOM 608 CE2 TYR A 39 -3.085 -5.577 -6.024 1.00 1.87 C ATOM 609 CZ TYR A 39 -3.721 -5.819 -4.799 1.00 0.85 C ATOM 610 OH TYR A 39 -4.691 -6.795 -4.706 1.00 0.97 O ATOM 0 H TYR A 39 -2.915 -2.305 -6.439 1.00 0.51 H new ATOM 0 HA TYR A 39 -1.553 -0.942 -4.186 1.00 0.48 H new ATOM 0 HB2 TYR A 39 -0.124 -2.876 -6.002 1.00 0.60 H new ATOM 0 HB3 TYR A 39 -0.059 -2.744 -4.256 1.00 0.60 H new ATOM 0 HD1 TYR A 39 -2.135 -3.481 -2.901 1.00 2.21 H new ATOM 0 HD2 TYR A 39 -1.604 -4.409 -7.058 1.00 1.92 H new ATOM 0 HE1 TYR A 39 -3.864 -5.250 -2.726 1.00 2.31 H new ATOM 0 HE2 TYR A 39 -3.356 -6.153 -6.897 1.00 1.87 H new ATOM 0 HH TYR A 39 -4.810 -7.223 -5.580 1.00 0.97 H new ATOM 620 N ARG A 40 -1.107 -0.093 -7.237 1.00 0.49 N ATOM 621 CA ARG A 40 -0.351 0.849 -8.107 1.00 0.57 C ATOM 622 C ARG A 40 -0.664 2.282 -7.673 1.00 0.59 C ATOM 623 O ARG A 40 0.216 3.116 -7.566 1.00 0.66 O ATOM 624 CB ARG A 40 -0.767 0.634 -9.563 1.00 0.68 C ATOM 625 CG ARG A 40 0.095 1.506 -10.481 1.00 0.94 C ATOM 626 CD ARG A 40 1.566 1.090 -10.366 1.00 0.80 C ATOM 627 NE ARG A 40 2.222 1.181 -11.707 1.00 1.73 N ATOM 628 CZ ARG A 40 3.534 1.165 -11.833 1.00 2.31 C ATOM 629 NH1 ARG A 40 4.325 1.079 -10.787 1.00 2.91 N ATOM 630 NH2 ARG A 40 4.061 1.238 -13.025 1.00 3.32 N ATOM 0 H ARG A 40 -1.971 -0.458 -7.639 1.00 0.49 H new ATOM 0 HA ARG A 40 0.721 0.671 -8.016 1.00 0.57 H new ATOM 0 HB2 ARG A 40 -0.654 -0.416 -9.832 1.00 0.68 H new ATOM 0 HB3 ARG A 40 -1.820 0.885 -9.691 1.00 0.68 H new ATOM 0 HG2 ARG A 40 -0.241 1.405 -11.513 1.00 0.94 H new ATOM 0 HG3 ARG A 40 -0.017 2.556 -10.210 1.00 0.94 H new ATOM 0 HD2 ARG A 40 2.082 1.734 -9.654 1.00 0.80 H new ATOM 0 HD3 ARG A 40 1.637 0.072 -9.984 1.00 0.80 H new ATOM 0 HE ARG A 40 1.641 1.257 -12.542 1.00 1.73 H new ATOM 0 HH11 ARG A 40 3.927 1.023 -9.850 1.00 2.91 H new ATOM 0 HH12 ARG A 40 5.337 1.069 -10.913 1.00 2.91 H new ATOM 0 HH21 ARG A 40 3.459 1.306 -13.845 1.00 3.32 H new ATOM 0 HH22 ARG A 40 5.075 1.227 -13.136 1.00 3.32 H new ATOM 644 N LYS A 41 -1.914 2.565 -7.408 1.00 0.61 N ATOM 645 CA LYS A 41 -2.300 3.935 -6.964 1.00 0.67 C ATOM 646 C LYS A 41 -1.961 4.094 -5.480 1.00 0.62 C ATOM 647 O LYS A 41 -1.503 5.135 -5.048 1.00 0.68 O ATOM 648 CB LYS A 41 -3.803 4.134 -7.171 1.00 0.77 C ATOM 649 CG LYS A 41 -4.074 4.498 -8.632 1.00 1.60 C ATOM 650 CD LYS A 41 -5.259 5.463 -8.706 1.00 1.74 C ATOM 651 CE LYS A 41 -5.937 5.334 -10.072 1.00 2.75 C ATOM 652 NZ LYS A 41 -6.742 6.558 -10.343 1.00 3.18 N ATOM 0 H LYS A 41 -2.686 1.902 -7.481 1.00 0.61 H new ATOM 0 HA LYS A 41 -1.755 4.678 -7.546 1.00 0.67 H new ATOM 0 HB2 LYS A 41 -4.341 3.224 -6.906 1.00 0.77 H new ATOM 0 HB3 LYS A 41 -4.170 4.923 -6.515 1.00 0.77 H new ATOM 0 HG2 LYS A 41 -3.189 4.957 -9.074 1.00 1.60 H new ATOM 0 HG3 LYS A 41 -4.288 3.598 -9.209 1.00 1.60 H new ATOM 0 HD2 LYS A 41 -5.972 5.242 -7.912 1.00 1.74 H new ATOM 0 HD3 LYS A 41 -4.918 6.487 -8.552 1.00 1.74 H new ATOM 0 HE2 LYS A 41 -5.187 5.199 -10.851 1.00 2.75 H new ATOM 0 HE3 LYS A 41 -6.578 4.453 -10.090 1.00 2.75 H new ATOM 0 HZ1 LYS A 41 -7.203 6.472 -11.271 1.00 3.18 H new ATOM 0 HZ2 LYS A 41 -7.467 6.667 -9.605 1.00 3.18 H new ATOM 0 HZ3 LYS A 41 -6.119 7.391 -10.342 1.00 3.18 H new ATOM 666 N ALA A 42 -2.179 3.064 -4.701 1.00 0.57 N ATOM 667 CA ALA A 42 -1.869 3.142 -3.243 1.00 0.57 C ATOM 668 C ALA A 42 -0.360 3.301 -3.058 1.00 0.56 C ATOM 669 O ALA A 42 0.103 4.199 -2.381 1.00 0.82 O ATOM 670 CB ALA A 42 -2.329 1.857 -2.551 1.00 0.58 C ATOM 0 H ALA A 42 -2.559 2.171 -5.014 1.00 0.57 H new ATOM 0 HA ALA A 42 -2.388 3.995 -2.806 1.00 0.57 H new ATOM 0 HB1 ALA A 42 -2.102 1.916 -1.487 1.00 0.58 H new ATOM 0 HB2 ALA A 42 -3.404 1.735 -2.687 1.00 0.58 H new ATOM 0 HB3 ALA A 42 -1.810 1.003 -2.986 1.00 0.58 H new ATOM 676 N ALA A 43 0.406 2.429 -3.662 1.00 0.50 N ATOM 677 CA ALA A 43 1.893 2.503 -3.542 1.00 0.52 C ATOM 678 C ALA A 43 2.390 3.861 -4.047 1.00 0.54 C ATOM 679 O ALA A 43 3.413 4.352 -3.611 1.00 0.57 O ATOM 680 CB ALA A 43 2.515 1.387 -4.379 1.00 0.61 C ATOM 0 H ALA A 43 0.061 1.662 -4.239 1.00 0.50 H new ATOM 0 HA ALA A 43 2.181 2.387 -2.497 1.00 0.52 H new ATOM 0 HB1 ALA A 43 3.601 1.433 -4.297 1.00 0.61 H new ATOM 0 HB2 ALA A 43 2.165 0.421 -4.015 1.00 0.61 H new ATOM 0 HB3 ALA A 43 2.224 1.509 -5.422 1.00 0.61 H new ATOM 686 N SER A 44 1.672 4.474 -4.955 1.00 0.59 N ATOM 687 CA SER A 44 2.101 5.806 -5.476 1.00 0.66 C ATOM 688 C SER A 44 2.075 6.820 -4.326 1.00 0.52 C ATOM 689 O SER A 44 2.996 7.594 -4.144 1.00 0.52 O ATOM 690 CB SER A 44 1.143 6.251 -6.586 1.00 0.81 C ATOM 691 OG SER A 44 1.897 6.665 -7.718 1.00 1.49 O ATOM 0 H SER A 44 0.808 4.109 -5.357 1.00 0.59 H new ATOM 0 HA SER A 44 3.110 5.741 -5.883 1.00 0.66 H new ATOM 0 HB2 SER A 44 0.477 5.432 -6.858 1.00 0.81 H new ATOM 0 HB3 SER A 44 0.515 7.069 -6.234 1.00 0.81 H new ATOM 0 HG SER A 44 1.288 6.949 -8.431 1.00 1.49 H new ATOM 697 N VAL A 45 1.024 6.806 -3.547 1.00 0.52 N ATOM 698 CA VAL A 45 0.913 7.752 -2.394 1.00 0.44 C ATOM 699 C VAL A 45 1.508 7.108 -1.124 1.00 0.53 C ATOM 700 O VAL A 45 1.516 7.717 -0.076 1.00 0.83 O ATOM 701 CB VAL A 45 -0.576 8.090 -2.169 1.00 0.53 C ATOM 702 CG1 VAL A 45 -1.374 6.797 -2.008 1.00 0.75 C ATOM 703 CG2 VAL A 45 -0.759 8.951 -0.907 1.00 0.48 C ATOM 0 H VAL A 45 0.231 6.175 -3.661 1.00 0.52 H new ATOM 0 HA VAL A 45 1.468 8.665 -2.611 1.00 0.44 H new ATOM 0 HB VAL A 45 -0.934 8.650 -3.033 1.00 0.53 H new ATOM 0 HG11 VAL A 45 -2.426 7.036 -1.849 1.00 0.75 H new ATOM 0 HG12 VAL A 45 -1.271 6.192 -2.909 1.00 0.75 H new ATOM 0 HG13 VAL A 45 -0.995 6.240 -1.151 1.00 0.75 H new ATOM 0 HG21 VAL A 45 -1.817 9.176 -0.770 1.00 0.48 H new ATOM 0 HG22 VAL A 45 -0.388 8.407 -0.038 1.00 0.48 H new ATOM 0 HG23 VAL A 45 -0.202 9.881 -1.017 1.00 0.48 H new ATOM 713 N ILE A 46 1.990 5.888 -1.198 1.00 0.60 N ATOM 714 CA ILE A 46 2.556 5.233 0.021 1.00 0.78 C ATOM 715 C ILE A 46 4.069 5.519 0.118 1.00 0.60 C ATOM 716 O ILE A 46 4.548 6.036 1.109 1.00 0.69 O ATOM 717 CB ILE A 46 2.223 3.708 -0.050 1.00 1.15 C ATOM 718 CG1 ILE A 46 1.322 3.333 1.130 1.00 0.89 C ATOM 719 CG2 ILE A 46 3.465 2.807 -0.027 1.00 2.32 C ATOM 720 CD1 ILE A 46 -0.089 3.868 0.888 1.00 1.33 C ATOM 0 H ILE A 46 2.015 5.322 -2.046 1.00 0.60 H new ATOM 0 HA ILE A 46 2.112 5.635 0.932 1.00 0.78 H new ATOM 0 HB ILE A 46 1.724 3.543 -1.005 1.00 1.15 H new ATOM 0 HG12 ILE A 46 1.295 2.250 1.251 1.00 0.89 H new ATOM 0 HG13 ILE A 46 1.725 3.747 2.054 1.00 0.89 H new ATOM 0 HG21 ILE A 46 3.158 1.762 -0.079 1.00 2.32 H new ATOM 0 HG22 ILE A 46 4.100 3.041 -0.881 1.00 2.32 H new ATOM 0 HG23 ILE A 46 4.020 2.976 0.896 1.00 2.32 H new ATOM 0 HD11 ILE A 46 -0.729 3.600 1.729 1.00 1.33 H new ATOM 0 HD12 ILE A 46 -0.055 4.953 0.789 1.00 1.33 H new ATOM 0 HD13 ILE A 46 -0.491 3.433 -0.027 1.00 1.33 H new ATOM 732 N ALA A 47 4.815 5.161 -0.895 1.00 0.54 N ATOM 733 CA ALA A 47 6.294 5.376 -0.865 1.00 0.49 C ATOM 734 C ALA A 47 6.630 6.866 -0.736 1.00 0.49 C ATOM 735 O ALA A 47 7.503 7.235 0.029 1.00 0.60 O ATOM 736 CB ALA A 47 6.904 4.817 -2.143 1.00 0.65 C ATOM 0 H ALA A 47 4.461 4.726 -1.747 1.00 0.54 H new ATOM 0 HA ALA A 47 6.707 4.860 0.002 1.00 0.49 H new ATOM 0 HB1 ALA A 47 7.983 4.970 -2.128 1.00 0.65 H new ATOM 0 HB2 ALA A 47 6.690 3.750 -2.212 1.00 0.65 H new ATOM 0 HB3 ALA A 47 6.476 5.330 -3.005 1.00 0.65 H new ATOM 742 N LYS A 48 5.948 7.728 -1.455 1.00 0.55 N ATOM 743 CA LYS A 48 6.249 9.192 -1.334 1.00 0.65 C ATOM 744 C LYS A 48 5.825 9.630 0.068 1.00 0.73 C ATOM 745 O LYS A 48 6.487 10.412 0.723 1.00 0.82 O ATOM 746 CB LYS A 48 5.476 9.985 -2.399 1.00 0.83 C ATOM 747 CG LYS A 48 3.969 9.748 -2.251 1.00 2.58 C ATOM 748 CD LYS A 48 3.220 10.513 -3.348 1.00 2.93 C ATOM 749 CE LYS A 48 1.930 11.106 -2.778 1.00 4.78 C ATOM 750 NZ LYS A 48 0.857 11.046 -3.810 1.00 5.93 N ATOM 0 H LYS A 48 5.206 7.486 -2.112 1.00 0.55 H new ATOM 0 HA LYS A 48 7.311 9.380 -1.489 1.00 0.65 H new ATOM 0 HB2 LYS A 48 5.695 11.048 -2.300 1.00 0.83 H new ATOM 0 HB3 LYS A 48 5.802 9.683 -3.394 1.00 0.83 H new ATOM 0 HG2 LYS A 48 3.749 8.683 -2.321 1.00 2.58 H new ATOM 0 HG3 LYS A 48 3.633 10.079 -1.268 1.00 2.58 H new ATOM 0 HD2 LYS A 48 3.851 11.307 -3.746 1.00 2.93 H new ATOM 0 HD3 LYS A 48 2.988 9.844 -4.177 1.00 2.93 H new ATOM 0 HE2 LYS A 48 1.625 10.554 -1.889 1.00 4.78 H new ATOM 0 HE3 LYS A 48 2.096 12.138 -2.471 1.00 4.78 H new ATOM 0 HZ1 LYS A 48 -0.020 11.449 -3.423 1.00 5.93 H new ATOM 0 HZ2 LYS A 48 1.149 11.591 -4.646 1.00 5.93 H new ATOM 0 HZ3 LYS A 48 0.692 10.056 -4.082 1.00 5.93 H new ATOM 764 N TYR A 49 4.746 9.074 0.541 1.00 0.82 N ATOM 765 CA TYR A 49 4.261 9.366 1.915 1.00 1.01 C ATOM 766 C TYR A 49 5.291 8.746 2.881 1.00 1.01 C ATOM 767 O TYR A 49 5.726 7.639 2.638 1.00 1.27 O ATOM 768 CB TYR A 49 2.880 8.685 2.044 1.00 1.38 C ATOM 769 CG TYR A 49 2.365 8.643 3.467 1.00 0.89 C ATOM 770 CD1 TYR A 49 2.084 9.824 4.146 1.00 1.66 C ATOM 771 CD2 TYR A 49 2.136 7.411 4.088 1.00 2.42 C ATOM 772 CE1 TYR A 49 1.582 9.789 5.450 1.00 1.44 C ATOM 773 CE2 TYR A 49 1.635 7.371 5.393 1.00 2.88 C ATOM 774 CZ TYR A 49 1.358 8.560 6.076 1.00 1.60 C ATOM 775 OH TYR A 49 0.863 8.520 7.363 1.00 2.28 O ATOM 0 H TYR A 49 4.168 8.415 0.020 1.00 0.82 H new ATOM 0 HA TYR A 49 4.158 10.429 2.135 1.00 1.01 H new ATOM 0 HB2 TYR A 49 2.161 9.216 1.420 1.00 1.38 H new ATOM 0 HB3 TYR A 49 2.947 7.668 1.659 1.00 1.38 H new ATOM 0 HD1 TYR A 49 2.255 10.774 3.662 1.00 1.66 H new ATOM 0 HD2 TYR A 49 2.346 6.492 3.561 1.00 2.42 H new ATOM 0 HE1 TYR A 49 1.368 10.710 5.972 1.00 1.44 H new ATOM 0 HE2 TYR A 49 1.462 6.420 5.875 1.00 2.88 H new ATOM 0 HH TYR A 49 1.598 8.361 7.991 1.00 2.28 H new ATOM 785 N PRO A 50 5.678 9.448 3.945 1.00 1.02 N ATOM 786 CA PRO A 50 6.664 8.922 4.919 1.00 1.05 C ATOM 787 C PRO A 50 6.442 7.437 5.280 1.00 1.13 C ATOM 788 O PRO A 50 7.345 6.806 5.788 1.00 1.27 O ATOM 789 CB PRO A 50 6.516 9.825 6.147 1.00 1.20 C ATOM 790 CG PRO A 50 5.693 11.063 5.711 1.00 1.34 C ATOM 791 CD PRO A 50 5.199 10.810 4.277 1.00 1.35 C ATOM 0 HA PRO A 50 7.669 8.941 4.499 1.00 1.05 H new ATOM 0 HB2 PRO A 50 6.013 9.295 6.956 1.00 1.20 H new ATOM 0 HB3 PRO A 50 7.494 10.126 6.523 1.00 1.20 H new ATOM 0 HG2 PRO A 50 4.850 11.219 6.384 1.00 1.34 H new ATOM 0 HG3 PRO A 50 6.305 11.964 5.752 1.00 1.34 H new ATOM 0 HD2 PRO A 50 4.112 10.873 4.216 1.00 1.35 H new ATOM 0 HD3 PRO A 50 5.600 11.550 3.584 1.00 1.35 H new ATOM 799 N HIS A 51 5.273 6.871 5.023 1.00 1.16 N ATOM 800 CA HIS A 51 5.022 5.426 5.332 1.00 1.34 C ATOM 801 C HIS A 51 5.488 5.061 6.750 1.00 1.03 C ATOM 802 O HIS A 51 5.660 5.913 7.599 1.00 1.62 O ATOM 803 CB HIS A 51 5.713 4.536 4.266 1.00 1.94 C ATOM 804 CG HIS A 51 7.212 4.557 4.411 1.00 1.48 C ATOM 805 ND1 HIS A 51 8.014 5.418 3.680 1.00 1.96 N ATOM 806 CD2 HIS A 51 8.068 3.826 5.199 1.00 2.71 C ATOM 807 CE1 HIS A 51 9.290 5.186 4.038 1.00 2.38 C ATOM 808 NE2 HIS A 51 9.380 4.225 4.962 1.00 3.15 N ATOM 0 H HIS A 51 4.480 7.360 4.608 1.00 1.16 H new ATOM 0 HA HIS A 51 3.947 5.247 5.298 1.00 1.34 H new ATOM 0 HB2 HIS A 51 5.353 3.511 4.358 1.00 1.94 H new ATOM 0 HB3 HIS A 51 5.439 4.882 3.269 1.00 1.94 H new ATOM 0 HD2 HIS A 51 7.768 3.058 5.897 1.00 2.71 H new ATOM 0 HE1 HIS A 51 10.139 5.713 3.628 1.00 2.38 H new ATOM 0 HE2 HIS A 51 10.227 3.862 5.399 1.00 3.15 H new ATOM 816 N LYS A 52 5.669 3.791 7.006 1.00 0.85 N ATOM 817 CA LYS A 52 6.097 3.326 8.355 1.00 1.01 C ATOM 818 C LYS A 52 5.128 3.869 9.417 1.00 1.08 C ATOM 819 O LYS A 52 5.529 4.499 10.379 1.00 2.04 O ATOM 820 CB LYS A 52 7.520 3.816 8.640 1.00 1.49 C ATOM 821 CG LYS A 52 7.993 3.280 9.994 1.00 1.90 C ATOM 822 CD LYS A 52 9.516 3.125 9.977 1.00 3.06 C ATOM 823 CE LYS A 52 10.168 4.449 10.379 1.00 3.84 C ATOM 824 NZ LYS A 52 11.596 4.213 10.735 1.00 4.97 N ATOM 0 H LYS A 52 5.535 3.045 6.323 1.00 0.85 H new ATOM 0 HA LYS A 52 6.085 2.237 8.386 1.00 1.01 H new ATOM 0 HB2 LYS A 52 8.194 3.482 7.851 1.00 1.49 H new ATOM 0 HB3 LYS A 52 7.546 4.906 8.641 1.00 1.49 H new ATOM 0 HG2 LYS A 52 7.695 3.961 10.791 1.00 1.90 H new ATOM 0 HG3 LYS A 52 7.521 2.320 10.202 1.00 1.90 H new ATOM 0 HD2 LYS A 52 9.819 2.335 10.664 1.00 3.06 H new ATOM 0 HD3 LYS A 52 9.851 2.829 8.983 1.00 3.06 H new ATOM 0 HE2 LYS A 52 10.100 5.164 9.559 1.00 3.84 H new ATOM 0 HE3 LYS A 52 9.638 4.885 11.226 1.00 3.84 H new ATOM 0 HZ1 LYS A 52 12.039 5.113 11.008 1.00 4.97 H new ATOM 0 HZ2 LYS A 52 11.650 3.545 11.530 1.00 4.97 H new ATOM 0 HZ3 LYS A 52 12.097 3.816 9.915 1.00 4.97 H new ATOM 838 N ILE A 53 3.855 3.633 9.236 1.00 1.11 N ATOM 839 CA ILE A 53 2.845 4.136 10.213 1.00 1.30 C ATOM 840 C ILE A 53 2.594 3.080 11.292 1.00 1.49 C ATOM 841 O ILE A 53 2.626 1.892 11.029 1.00 1.70 O ATOM 842 CB ILE A 53 1.535 4.439 9.480 1.00 1.37 C ATOM 843 CG1 ILE A 53 1.089 3.203 8.693 1.00 1.77 C ATOM 844 CG2 ILE A 53 1.753 5.604 8.513 1.00 1.61 C ATOM 845 CD1 ILE A 53 -0.415 3.280 8.423 1.00 2.22 C ATOM 0 H ILE A 53 3.470 3.111 8.449 1.00 1.11 H new ATOM 0 HA ILE A 53 3.221 5.045 10.683 1.00 1.30 H new ATOM 0 HB ILE A 53 0.766 4.704 10.206 1.00 1.37 H new ATOM 0 HG12 ILE A 53 1.635 3.143 7.751 1.00 1.77 H new ATOM 0 HG13 ILE A 53 1.322 2.298 9.255 1.00 1.77 H new ATOM 0 HG21 ILE A 53 0.822 5.822 7.990 1.00 1.61 H new ATOM 0 HG22 ILE A 53 2.071 6.485 9.071 1.00 1.61 H new ATOM 0 HG23 ILE A 53 2.522 5.336 7.789 1.00 1.61 H new ATOM 0 HD11 ILE A 53 -0.730 2.399 7.863 1.00 2.22 H new ATOM 0 HD12 ILE A 53 -0.953 3.319 9.370 1.00 2.22 H new ATOM 0 HD13 ILE A 53 -0.635 4.176 7.843 1.00 2.22 H new ATOM 857 N LYS A 54 2.340 3.509 12.501 1.00 1.67 N ATOM 858 CA LYS A 54 2.080 2.541 13.607 1.00 1.96 C ATOM 859 C LYS A 54 0.581 2.238 13.671 1.00 1.92 C ATOM 860 O LYS A 54 0.173 1.158 14.055 1.00 2.38 O ATOM 861 CB LYS A 54 2.533 3.149 14.936 1.00 2.41 C ATOM 862 CG LYS A 54 4.043 3.396 14.897 1.00 3.16 C ATOM 863 CD LYS A 54 4.435 4.337 16.039 1.00 3.47 C ATOM 864 CE LYS A 54 5.939 4.225 16.301 1.00 4.82 C ATOM 865 NZ LYS A 54 6.364 5.311 17.227 1.00 5.15 N ATOM 0 H LYS A 54 2.301 4.492 12.770 1.00 1.67 H new ATOM 0 HA LYS A 54 2.633 1.620 13.423 1.00 1.96 H new ATOM 0 HB2 LYS A 54 2.005 4.085 15.118 1.00 2.41 H new ATOM 0 HB3 LYS A 54 2.285 2.478 15.758 1.00 2.41 H new ATOM 0 HG2 LYS A 54 4.579 2.452 14.989 1.00 3.16 H new ATOM 0 HG3 LYS A 54 4.327 3.831 13.939 1.00 3.16 H new ATOM 0 HD2 LYS A 54 4.175 5.364 15.783 1.00 3.47 H new ATOM 0 HD3 LYS A 54 3.878 4.083 16.941 1.00 3.47 H new ATOM 0 HE2 LYS A 54 6.172 3.252 16.733 1.00 4.82 H new ATOM 0 HE3 LYS A 54 6.489 4.297 15.363 1.00 4.82 H new ATOM 0 HZ1 LYS A 54 7.386 5.235 17.405 1.00 5.15 H new ATOM 0 HZ2 LYS A 54 6.155 6.235 16.798 1.00 5.15 H new ATOM 0 HZ3 LYS A 54 5.848 5.222 18.126 1.00 5.15 H new ATOM 879 N SER A 55 -0.240 3.187 13.297 1.00 1.72 N ATOM 880 CA SER A 55 -1.715 2.967 13.330 1.00 1.81 C ATOM 881 C SER A 55 -2.219 2.681 11.913 1.00 1.56 C ATOM 882 O SER A 55 -1.442 2.554 10.986 1.00 2.30 O ATOM 883 CB SER A 55 -2.402 4.222 13.874 1.00 2.11 C ATOM 884 OG SER A 55 -2.399 4.181 15.295 1.00 3.10 O ATOM 0 H SER A 55 0.051 4.108 12.969 1.00 1.72 H new ATOM 0 HA SER A 55 -1.944 2.118 13.974 1.00 1.81 H new ATOM 0 HB2 SER A 55 -1.884 5.115 13.523 1.00 2.11 H new ATOM 0 HB3 SER A 55 -3.425 4.280 13.503 1.00 2.11 H new ATOM 0 HG SER A 55 -2.837 4.984 15.646 1.00 3.10 H new ATOM 890 N GLY A 56 -3.513 2.580 11.744 1.00 1.41 N ATOM 891 CA GLY A 56 -4.077 2.302 10.389 1.00 1.31 C ATOM 892 C GLY A 56 -4.756 3.562 9.840 1.00 1.05 C ATOM 893 O GLY A 56 -4.878 3.736 8.642 1.00 1.15 O ATOM 0 H GLY A 56 -4.204 2.678 12.488 1.00 1.41 H new ATOM 0 HA2 GLY A 56 -3.284 1.982 9.714 1.00 1.31 H new ATOM 0 HA3 GLY A 56 -4.797 1.485 10.445 1.00 1.31 H new ATOM 897 N ALA A 57 -5.204 4.438 10.707 1.00 1.06 N ATOM 898 CA ALA A 57 -5.881 5.686 10.243 1.00 1.02 C ATOM 899 C ALA A 57 -4.929 6.512 9.369 1.00 0.94 C ATOM 900 O ALA A 57 -5.362 7.307 8.555 1.00 0.97 O ATOM 901 CB ALA A 57 -6.300 6.516 11.459 1.00 1.20 C ATOM 0 H ALA A 57 -5.129 4.340 11.720 1.00 1.06 H new ATOM 0 HA ALA A 57 -6.759 5.417 9.656 1.00 1.02 H new ATOM 0 HB1 ALA A 57 -6.795 7.428 11.124 1.00 1.20 H new ATOM 0 HB2 ALA A 57 -6.987 5.936 12.076 1.00 1.20 H new ATOM 0 HB3 ALA A 57 -5.418 6.776 12.044 1.00 1.20 H new ATOM 907 N GLU A 58 -3.639 6.337 9.531 1.00 0.98 N ATOM 908 CA GLU A 58 -2.664 7.119 8.711 1.00 1.04 C ATOM 909 C GLU A 58 -2.856 6.791 7.227 1.00 0.93 C ATOM 910 O GLU A 58 -3.141 7.658 6.422 1.00 0.90 O ATOM 911 CB GLU A 58 -1.238 6.758 9.132 1.00 1.23 C ATOM 912 CG GLU A 58 -0.754 7.747 10.195 1.00 1.73 C ATOM 913 CD GLU A 58 0.302 7.075 11.074 1.00 2.70 C ATOM 914 OE1 GLU A 58 -0.042 6.124 11.756 1.00 3.78 O ATOM 915 OE2 GLU A 58 1.437 7.523 11.052 1.00 3.36 O ATOM 0 H GLU A 58 -3.221 5.686 10.196 1.00 0.98 H new ATOM 0 HA GLU A 58 -2.833 8.184 8.870 1.00 1.04 H new ATOM 0 HB2 GLU A 58 -1.210 5.742 9.526 1.00 1.23 H new ATOM 0 HB3 GLU A 58 -0.575 6.783 8.267 1.00 1.23 H new ATOM 0 HG2 GLU A 58 -0.335 8.633 9.718 1.00 1.73 H new ATOM 0 HG3 GLU A 58 -1.593 8.080 10.806 1.00 1.73 H new ATOM 922 N ALA A 59 -2.708 5.542 6.858 1.00 1.02 N ATOM 923 CA ALA A 59 -2.884 5.149 5.426 1.00 1.02 C ATOM 924 C ALA A 59 -4.287 5.539 4.940 1.00 1.00 C ATOM 925 O ALA A 59 -4.521 5.670 3.753 1.00 1.02 O ATOM 926 CB ALA A 59 -2.698 3.636 5.289 1.00 1.24 C ATOM 0 H ALA A 59 -2.472 4.776 7.489 1.00 1.02 H new ATOM 0 HA ALA A 59 -2.142 5.668 4.819 1.00 1.02 H new ATOM 0 HB1 ALA A 59 -2.826 3.347 4.246 1.00 1.24 H new ATOM 0 HB2 ALA A 59 -1.697 3.361 5.622 1.00 1.24 H new ATOM 0 HB3 ALA A 59 -3.438 3.121 5.902 1.00 1.24 H new ATOM 932 N LYS A 60 -5.218 5.726 5.845 1.00 1.07 N ATOM 933 CA LYS A 60 -6.599 6.108 5.433 1.00 1.16 C ATOM 934 C LYS A 60 -6.615 7.566 4.965 1.00 1.05 C ATOM 935 O LYS A 60 -7.293 7.906 4.014 1.00 1.14 O ATOM 936 CB LYS A 60 -7.551 5.942 6.619 1.00 1.35 C ATOM 937 CG LYS A 60 -7.973 4.474 6.736 1.00 2.29 C ATOM 938 CD LYS A 60 -9.441 4.393 7.157 1.00 2.09 C ATOM 939 CE LYS A 60 -10.335 4.628 5.938 1.00 2.46 C ATOM 940 NZ LYS A 60 -11.721 4.173 6.241 1.00 2.98 N ATOM 0 H LYS A 60 -5.078 5.630 6.851 1.00 1.07 H new ATOM 0 HA LYS A 60 -6.921 5.464 4.615 1.00 1.16 H new ATOM 0 HB2 LYS A 60 -7.063 6.265 7.538 1.00 1.35 H new ATOM 0 HB3 LYS A 60 -8.429 6.574 6.485 1.00 1.35 H new ATOM 0 HG2 LYS A 60 -7.830 3.967 5.782 1.00 2.29 H new ATOM 0 HG3 LYS A 60 -7.346 3.962 7.466 1.00 2.29 H new ATOM 0 HD2 LYS A 60 -9.652 3.417 7.593 1.00 2.09 H new ATOM 0 HD3 LYS A 60 -9.652 5.137 7.925 1.00 2.09 H new ATOM 0 HE2 LYS A 60 -10.338 5.686 5.675 1.00 2.46 H new ATOM 0 HE3 LYS A 60 -9.943 4.086 5.077 1.00 2.46 H new ATOM 0 HZ1 LYS A 60 -12.328 4.333 5.412 1.00 2.98 H new ATOM 0 HZ2 LYS A 60 -11.711 3.159 6.472 1.00 2.98 H new ATOM 0 HZ3 LYS A 60 -12.093 4.709 7.051 1.00 2.98 H new ATOM 954 N LYS A 61 -5.875 8.429 5.621 1.00 0.95 N ATOM 955 CA LYS A 61 -5.857 9.863 5.204 1.00 0.97 C ATOM 956 C LYS A 61 -5.187 9.986 3.827 1.00 0.90 C ATOM 957 O LYS A 61 -5.476 10.889 3.066 1.00 1.00 O ATOM 958 CB LYS A 61 -5.121 10.716 6.267 1.00 1.01 C ATOM 959 CG LYS A 61 -3.593 10.626 6.109 1.00 1.40 C ATOM 960 CD LYS A 61 -2.926 10.672 7.483 1.00 2.23 C ATOM 961 CE LYS A 61 -1.433 10.379 7.331 1.00 3.23 C ATOM 962 NZ LYS A 61 -0.695 10.932 8.503 1.00 4.27 N ATOM 0 H LYS A 61 -5.287 8.202 6.423 1.00 0.95 H new ATOM 0 HA LYS A 61 -6.878 10.237 5.125 1.00 0.97 H new ATOM 0 HB2 LYS A 61 -5.435 11.756 6.181 1.00 1.01 H new ATOM 0 HB3 LYS A 61 -5.404 10.379 7.264 1.00 1.01 H new ATOM 0 HG2 LYS A 61 -3.325 9.703 5.596 1.00 1.40 H new ATOM 0 HG3 LYS A 61 -3.233 11.450 5.492 1.00 1.40 H new ATOM 0 HD2 LYS A 61 -3.071 11.652 7.938 1.00 2.23 H new ATOM 0 HD3 LYS A 61 -3.386 9.941 8.148 1.00 2.23 H new ATOM 0 HE2 LYS A 61 -1.268 9.304 7.258 1.00 3.23 H new ATOM 0 HE3 LYS A 61 -1.057 10.822 6.409 1.00 3.23 H new ATOM 0 HZ1 LYS A 61 0.207 10.427 8.615 1.00 4.27 H new ATOM 0 HZ2 LYS A 61 -0.509 11.944 8.350 1.00 4.27 H new ATOM 0 HZ3 LYS A 61 -1.268 10.812 9.362 1.00 4.27 H new ATOM 976 N LEU A 62 -4.289 9.078 3.507 1.00 0.82 N ATOM 977 CA LEU A 62 -3.590 9.131 2.179 1.00 0.87 C ATOM 978 C LEU A 62 -4.633 9.245 1.041 1.00 0.98 C ATOM 979 O LEU A 62 -5.353 8.297 0.800 1.00 1.16 O ATOM 980 CB LEU A 62 -2.777 7.845 1.969 1.00 0.88 C ATOM 981 CG LEU A 62 -1.773 7.631 3.113 1.00 1.00 C ATOM 982 CD1 LEU A 62 -0.923 6.397 2.807 1.00 1.14 C ATOM 983 CD2 LEU A 62 -0.845 8.843 3.250 1.00 1.08 C ATOM 0 H LEU A 62 -4.011 8.303 4.109 1.00 0.82 H new ATOM 0 HA LEU A 62 -2.929 9.997 2.166 1.00 0.87 H new ATOM 0 HB2 LEU A 62 -3.451 6.991 1.909 1.00 0.88 H new ATOM 0 HB3 LEU A 62 -2.245 7.899 1.019 1.00 0.88 H new ATOM 0 HG LEU A 62 -2.326 7.497 4.043 1.00 1.00 H new ATOM 0 HD11 LEU A 62 -0.208 6.238 3.614 1.00 1.14 H new ATOM 0 HD12 LEU A 62 -1.569 5.523 2.717 1.00 1.14 H new ATOM 0 HD13 LEU A 62 -0.386 6.548 1.871 1.00 1.14 H new ATOM 0 HD21 LEU A 62 -0.142 8.672 4.065 1.00 1.08 H new ATOM 0 HD22 LEU A 62 -0.295 8.987 2.320 1.00 1.08 H new ATOM 0 HD23 LEU A 62 -1.438 9.733 3.462 1.00 1.08 H new ATOM 995 N PRO A 63 -4.706 10.386 0.369 1.00 1.16 N ATOM 996 CA PRO A 63 -5.680 10.565 -0.725 1.00 1.41 C ATOM 997 C PRO A 63 -5.412 9.555 -1.846 1.00 1.53 C ATOM 998 O PRO A 63 -4.658 9.823 -2.763 1.00 2.44 O ATOM 999 CB PRO A 63 -5.460 12.002 -1.226 1.00 1.73 C ATOM 1000 CG PRO A 63 -4.315 12.625 -0.388 1.00 1.79 C ATOM 1001 CD PRO A 63 -3.852 11.570 0.628 1.00 1.40 C ATOM 0 HA PRO A 63 -6.706 10.403 -0.394 1.00 1.41 H new ATOM 0 HB2 PRO A 63 -5.202 12.002 -2.285 1.00 1.73 H new ATOM 0 HB3 PRO A 63 -6.373 12.588 -1.120 1.00 1.73 H new ATOM 0 HG2 PRO A 63 -3.488 12.924 -1.033 1.00 1.79 H new ATOM 0 HG3 PRO A 63 -4.661 13.523 0.124 1.00 1.79 H new ATOM 0 HD2 PRO A 63 -2.797 11.332 0.496 1.00 1.40 H new ATOM 0 HD3 PRO A 63 -3.973 11.927 1.651 1.00 1.40 H new ATOM 1009 N GLY A 64 -6.029 8.401 -1.781 1.00 1.53 N ATOM 1010 CA GLY A 64 -5.815 7.376 -2.845 1.00 1.75 C ATOM 1011 C GLY A 64 -5.906 5.970 -2.247 1.00 1.54 C ATOM 1012 O GLY A 64 -6.387 5.049 -2.881 1.00 1.79 O ATOM 0 H GLY A 64 -6.671 8.126 -1.037 1.00 1.53 H new ATOM 0 HA2 GLY A 64 -6.561 7.495 -3.630 1.00 1.75 H new ATOM 0 HA3 GLY A 64 -4.839 7.520 -3.308 1.00 1.75 H new ATOM 1016 N VAL A 65 -5.438 5.794 -1.036 1.00 1.38 N ATOM 1017 CA VAL A 65 -5.487 4.439 -0.397 1.00 1.42 C ATOM 1018 C VAL A 65 -6.571 4.436 0.685 1.00 1.66 C ATOM 1019 O VAL A 65 -6.288 4.598 1.857 1.00 2.49 O ATOM 1020 CB VAL A 65 -4.127 4.074 0.245 1.00 1.46 C ATOM 1021 CG1 VAL A 65 -3.905 2.564 0.128 1.00 1.55 C ATOM 1022 CG2 VAL A 65 -2.965 4.800 -0.455 1.00 1.60 C ATOM 0 H VAL A 65 -5.024 6.528 -0.461 1.00 1.38 H new ATOM 0 HA VAL A 65 -5.713 3.701 -1.167 1.00 1.42 H new ATOM 0 HB VAL A 65 -4.151 4.382 1.290 1.00 1.46 H new ATOM 0 HG11 VAL A 65 -2.948 2.301 0.579 1.00 1.55 H new ATOM 0 HG12 VAL A 65 -4.707 2.037 0.645 1.00 1.55 H new ATOM 0 HG13 VAL A 65 -3.902 2.277 -0.924 1.00 1.55 H new ATOM 0 HG21 VAL A 65 -2.024 4.522 0.020 1.00 1.60 H new ATOM 0 HG22 VAL A 65 -2.939 4.515 -1.507 1.00 1.60 H new ATOM 0 HG23 VAL A 65 -3.108 5.878 -0.374 1.00 1.60 H new ATOM 1032 N GLY A 66 -7.809 4.255 0.298 1.00 1.67 N ATOM 1033 CA GLY A 66 -8.918 4.242 1.298 1.00 2.07 C ATOM 1034 C GLY A 66 -10.125 3.503 0.720 1.00 2.06 C ATOM 1035 O GLY A 66 -11.026 4.107 0.166 1.00 3.52 O ATOM 0 H GLY A 66 -8.099 4.115 -0.670 1.00 1.67 H new ATOM 0 HA2 GLY A 66 -8.587 3.756 2.216 1.00 2.07 H new ATOM 0 HA3 GLY A 66 -9.196 5.263 1.560 1.00 2.07 H new ATOM 1039 N THR A 67 -10.151 2.201 0.846 1.00 1.40 N ATOM 1040 CA THR A 67 -11.297 1.407 0.309 1.00 2.02 C ATOM 1041 C THR A 67 -11.063 -0.078 0.597 1.00 1.79 C ATOM 1042 O THR A 67 -11.978 -0.810 0.920 1.00 2.91 O ATOM 1043 CB THR A 67 -11.409 1.618 -1.204 1.00 2.86 C ATOM 1044 OG1 THR A 67 -12.401 0.747 -1.730 1.00 3.35 O ATOM 1045 CG2 THR A 67 -10.063 1.320 -1.865 1.00 4.25 C ATOM 0 H THR A 67 -9.423 1.650 1.301 1.00 1.40 H new ATOM 0 HA THR A 67 -12.219 1.735 0.788 1.00 2.02 H new ATOM 0 HB THR A 67 -11.688 2.652 -1.407 1.00 2.86 H new ATOM 0 HG1 THR A 67 -12.475 0.882 -2.698 1.00 3.35 H new ATOM 0 HG21 THR A 67 -10.145 1.471 -2.941 1.00 4.25 H new ATOM 0 HG22 THR A 67 -9.303 1.990 -1.462 1.00 4.25 H new ATOM 0 HG23 THR A 67 -9.780 0.287 -1.664 1.00 4.25 H new ATOM 1053 N LYS A 68 -9.837 -0.521 0.483 1.00 1.32 N ATOM 1054 CA LYS A 68 -9.521 -1.955 0.746 1.00 1.15 C ATOM 1055 C LYS A 68 -8.017 -2.104 0.983 1.00 1.02 C ATOM 1056 O LYS A 68 -7.587 -2.796 1.887 1.00 1.21 O ATOM 1057 CB LYS A 68 -9.935 -2.801 -0.461 1.00 1.29 C ATOM 1058 CG LYS A 68 -10.297 -4.213 0.003 1.00 1.84 C ATOM 1059 CD LYS A 68 -10.987 -4.963 -1.138 1.00 2.11 C ATOM 1060 CE LYS A 68 -11.667 -6.218 -0.588 1.00 3.09 C ATOM 1061 NZ LYS A 68 -12.905 -5.830 0.146 1.00 4.02 N ATOM 0 H LYS A 68 -9.037 0.054 0.217 1.00 1.32 H new ATOM 0 HA LYS A 68 -10.066 -2.294 1.627 1.00 1.15 H new ATOM 0 HB2 LYS A 68 -10.787 -2.343 -0.964 1.00 1.29 H new ATOM 0 HB3 LYS A 68 -9.121 -2.843 -1.185 1.00 1.29 H new ATOM 0 HG2 LYS A 68 -9.399 -4.747 0.313 1.00 1.84 H new ATOM 0 HG3 LYS A 68 -10.955 -4.165 0.871 1.00 1.84 H new ATOM 0 HD2 LYS A 68 -11.723 -4.318 -1.618 1.00 2.11 H new ATOM 0 HD3 LYS A 68 -10.258 -5.236 -1.901 1.00 2.11 H new ATOM 0 HE2 LYS A 68 -11.913 -6.899 -1.403 1.00 3.09 H new ATOM 0 HE3 LYS A 68 -10.988 -6.750 0.078 1.00 3.09 H new ATOM 0 HZ1 LYS A 68 -13.519 -6.662 0.254 1.00 4.02 H new ATOM 0 HZ2 LYS A 68 -12.651 -5.462 1.085 1.00 4.02 H new ATOM 0 HZ3 LYS A 68 -13.409 -5.094 -0.389 1.00 4.02 H new ATOM 1075 N ILE A 69 -7.216 -1.454 0.176 1.00 0.83 N ATOM 1076 CA ILE A 69 -5.735 -1.543 0.343 1.00 0.73 C ATOM 1077 C ILE A 69 -5.333 -0.994 1.719 1.00 0.75 C ATOM 1078 O ILE A 69 -4.287 -1.329 2.239 1.00 0.78 O ATOM 1079 CB ILE A 69 -5.051 -0.722 -0.759 1.00 0.66 C ATOM 1080 CG1 ILE A 69 -5.491 -1.242 -2.138 1.00 0.68 C ATOM 1081 CG2 ILE A 69 -3.525 -0.835 -0.629 1.00 0.79 C ATOM 1082 CD1 ILE A 69 -5.078 -2.710 -2.315 1.00 2.11 C ATOM 0 H ILE A 69 -7.527 -0.863 -0.595 1.00 0.83 H new ATOM 0 HA ILE A 69 -5.424 -2.585 0.270 1.00 0.73 H new ATOM 0 HB ILE A 69 -5.340 0.324 -0.655 1.00 0.66 H new ATOM 0 HG12 ILE A 69 -6.572 -1.147 -2.241 1.00 0.68 H new ATOM 0 HG13 ILE A 69 -5.041 -0.634 -2.923 1.00 0.68 H new ATOM 0 HG21 ILE A 69 -3.049 -0.249 -1.415 1.00 0.79 H new ATOM 0 HG22 ILE A 69 -3.214 -0.457 0.345 1.00 0.79 H new ATOM 0 HG23 ILE A 69 -3.228 -1.879 -0.724 1.00 0.79 H new ATOM 0 HD11 ILE A 69 -5.397 -3.062 -3.296 1.00 2.11 H new ATOM 0 HD12 ILE A 69 -3.994 -2.795 -2.234 1.00 2.11 H new ATOM 0 HD13 ILE A 69 -5.549 -3.316 -1.541 1.00 2.11 H new ATOM 1094 N ALA A 70 -6.150 -0.152 2.309 1.00 0.79 N ATOM 1095 CA ALA A 70 -5.811 0.423 3.649 1.00 0.86 C ATOM 1096 C ALA A 70 -5.578 -0.705 4.659 1.00 0.85 C ATOM 1097 O ALA A 70 -4.722 -0.611 5.517 1.00 0.87 O ATOM 1098 CB ALA A 70 -6.963 1.306 4.130 1.00 0.94 C ATOM 0 H ALA A 70 -7.039 0.162 1.918 1.00 0.79 H new ATOM 0 HA ALA A 70 -4.902 1.019 3.563 1.00 0.86 H new ATOM 0 HB1 ALA A 70 -6.717 1.725 5.106 1.00 0.94 H new ATOM 0 HB2 ALA A 70 -7.123 2.115 3.417 1.00 0.94 H new ATOM 0 HB3 ALA A 70 -7.871 0.708 4.210 1.00 0.94 H new ATOM 1104 N GLU A 71 -6.333 -1.771 4.560 1.00 0.90 N ATOM 1105 CA GLU A 71 -6.156 -2.908 5.509 1.00 0.95 C ATOM 1106 C GLU A 71 -4.818 -3.596 5.226 1.00 0.86 C ATOM 1107 O GLU A 71 -4.173 -4.109 6.121 1.00 0.81 O ATOM 1108 CB GLU A 71 -7.296 -3.912 5.328 1.00 1.14 C ATOM 1109 CG GLU A 71 -7.214 -4.978 6.423 1.00 1.58 C ATOM 1110 CD GLU A 71 -8.379 -5.958 6.271 1.00 1.93 C ATOM 1111 OE1 GLU A 71 -9.498 -5.498 6.116 1.00 2.41 O ATOM 1112 OE2 GLU A 71 -8.132 -7.152 6.315 1.00 3.04 O ATOM 0 H GLU A 71 -7.065 -1.901 3.861 1.00 0.90 H new ATOM 0 HA GLU A 71 -6.167 -2.534 6.533 1.00 0.95 H new ATOM 0 HB2 GLU A 71 -8.257 -3.400 5.375 1.00 1.14 H new ATOM 0 HB3 GLU A 71 -7.231 -4.379 4.345 1.00 1.14 H new ATOM 0 HG2 GLU A 71 -6.266 -5.511 6.356 1.00 1.58 H new ATOM 0 HG3 GLU A 71 -7.246 -4.508 7.406 1.00 1.58 H new ATOM 1119 N LYS A 72 -4.402 -3.608 3.985 1.00 0.91 N ATOM 1120 CA LYS A 72 -3.108 -4.259 3.629 1.00 0.92 C ATOM 1121 C LYS A 72 -1.946 -3.444 4.203 1.00 0.81 C ATOM 1122 O LYS A 72 -0.922 -3.988 4.572 1.00 0.87 O ATOM 1123 CB LYS A 72 -2.975 -4.335 2.106 1.00 1.08 C ATOM 1124 CG LYS A 72 -2.241 -5.621 1.719 1.00 1.16 C ATOM 1125 CD LYS A 72 -3.261 -6.733 1.460 1.00 1.49 C ATOM 1126 CE LYS A 72 -2.571 -8.094 1.567 1.00 2.05 C ATOM 1127 NZ LYS A 72 -3.599 -9.173 1.580 1.00 2.73 N ATOM 0 H LYS A 72 -4.906 -3.193 3.201 1.00 0.91 H new ATOM 0 HA LYS A 72 -3.084 -5.266 4.047 1.00 0.92 H new ATOM 0 HB2 LYS A 72 -3.962 -4.314 1.643 1.00 1.08 H new ATOM 0 HB3 LYS A 72 -2.430 -3.467 1.735 1.00 1.08 H new ATOM 0 HG2 LYS A 72 -1.636 -5.453 0.828 1.00 1.16 H new ATOM 0 HG3 LYS A 72 -1.559 -5.917 2.516 1.00 1.16 H new ATOM 0 HD2 LYS A 72 -4.076 -6.669 2.181 1.00 1.49 H new ATOM 0 HD3 LYS A 72 -3.701 -6.614 0.470 1.00 1.49 H new ATOM 0 HE2 LYS A 72 -1.890 -8.236 0.727 1.00 2.05 H new ATOM 0 HE3 LYS A 72 -1.970 -8.139 2.475 1.00 2.05 H new ATOM 0 HZ1 LYS A 72 -3.130 -10.098 1.653 1.00 2.73 H new ATOM 0 HZ2 LYS A 72 -4.231 -9.040 2.395 1.00 2.73 H new ATOM 0 HZ3 LYS A 72 -4.154 -9.134 0.701 1.00 2.73 H new ATOM 1141 N ILE A 73 -2.098 -2.144 4.285 1.00 0.74 N ATOM 1142 CA ILE A 73 -1.002 -1.293 4.841 1.00 0.67 C ATOM 1143 C ILE A 73 -0.782 -1.664 6.309 1.00 0.61 C ATOM 1144 O ILE A 73 0.327 -1.947 6.730 1.00 0.72 O ATOM 1145 CB ILE A 73 -1.382 0.190 4.735 1.00 0.68 C ATOM 1146 CG1 ILE A 73 -1.793 0.537 3.294 1.00 0.95 C ATOM 1147 CG2 ILE A 73 -0.186 1.055 5.142 1.00 0.71 C ATOM 1148 CD1 ILE A 73 -0.660 0.200 2.315 1.00 0.85 C ATOM 0 H ILE A 73 -2.933 -1.637 3.991 1.00 0.74 H new ATOM 0 HA ILE A 73 -0.087 -1.462 4.274 1.00 0.67 H new ATOM 0 HB ILE A 73 -2.223 0.384 5.400 1.00 0.68 H new ATOM 0 HG12 ILE A 73 -2.692 -0.016 3.023 1.00 0.95 H new ATOM 0 HG13 ILE A 73 -2.038 1.597 3.225 1.00 0.95 H new ATOM 0 HG21 ILE A 73 -0.456 2.108 5.067 1.00 0.71 H new ATOM 0 HG22 ILE A 73 0.096 0.825 6.170 1.00 0.71 H new ATOM 0 HG23 ILE A 73 0.655 0.848 4.480 1.00 0.71 H new ATOM 0 HD11 ILE A 73 -0.969 0.452 1.300 1.00 0.85 H new ATOM 0 HD12 ILE A 73 0.229 0.773 2.577 1.00 0.85 H new ATOM 0 HD13 ILE A 73 -0.435 -0.865 2.372 1.00 0.85 H new ATOM 1160 N ASP A 74 -1.836 -1.679 7.087 1.00 0.76 N ATOM 1161 CA ASP A 74 -1.705 -2.047 8.526 1.00 0.81 C ATOM 1162 C ASP A 74 -1.224 -3.497 8.633 1.00 0.79 C ATOM 1163 O ASP A 74 -0.584 -3.875 9.595 1.00 0.87 O ATOM 1164 CB ASP A 74 -3.063 -1.906 9.216 1.00 0.97 C ATOM 1165 CG ASP A 74 -2.899 -2.134 10.720 1.00 1.65 C ATOM 1166 OD1 ASP A 74 -2.032 -1.505 11.303 1.00 2.73 O ATOM 1167 OD2 ASP A 74 -3.644 -2.934 11.263 1.00 2.55 O ATOM 0 H ASP A 74 -2.783 -1.451 6.784 1.00 0.76 H new ATOM 0 HA ASP A 74 -0.986 -1.386 9.009 1.00 0.81 H new ATOM 0 HB2 ASP A 74 -3.475 -0.914 9.031 1.00 0.97 H new ATOM 0 HB3 ASP A 74 -3.769 -2.627 8.803 1.00 0.97 H new ATOM 1172 N GLU A 75 -1.517 -4.310 7.642 1.00 0.83 N ATOM 1173 CA GLU A 75 -1.070 -5.735 7.673 1.00 0.94 C ATOM 1174 C GLU A 75 0.458 -5.777 7.746 1.00 0.99 C ATOM 1175 O GLU A 75 1.034 -6.603 8.429 1.00 1.10 O ATOM 1176 CB GLU A 75 -1.542 -6.447 6.403 1.00 1.10 C ATOM 1177 CG GLU A 75 -1.447 -7.961 6.600 1.00 1.20 C ATOM 1178 CD GLU A 75 -2.412 -8.662 5.642 1.00 2.04 C ATOM 1179 OE1 GLU A 75 -3.603 -8.418 5.749 1.00 3.13 O ATOM 1180 OE2 GLU A 75 -1.944 -9.431 4.818 1.00 2.74 O ATOM 0 H GLU A 75 -2.048 -4.043 6.813 1.00 0.83 H new ATOM 0 HA GLU A 75 -1.494 -6.235 8.544 1.00 0.94 H new ATOM 0 HB2 GLU A 75 -2.569 -6.163 6.175 1.00 1.10 H new ATOM 0 HB3 GLU A 75 -0.931 -6.141 5.554 1.00 1.10 H new ATOM 0 HG2 GLU A 75 -0.427 -8.299 6.417 1.00 1.20 H new ATOM 0 HG3 GLU A 75 -1.689 -8.220 7.631 1.00 1.20 H new ATOM 1187 N PHE A 76 1.114 -4.876 7.057 1.00 0.98 N ATOM 1188 CA PHE A 76 2.604 -4.839 7.091 1.00 1.12 C ATOM 1189 C PHE A 76 3.054 -4.485 8.499 1.00 1.07 C ATOM 1190 O PHE A 76 3.883 -5.151 9.090 1.00 1.28 O ATOM 1191 CB PHE A 76 3.133 -3.773 6.119 1.00 1.24 C ATOM 1192 CG PHE A 76 2.446 -3.872 4.769 1.00 1.22 C ATOM 1193 CD1 PHE A 76 2.178 -5.121 4.190 1.00 1.92 C ATOM 1194 CD2 PHE A 76 2.087 -2.699 4.093 1.00 2.37 C ATOM 1195 CE1 PHE A 76 1.550 -5.193 2.940 1.00 2.23 C ATOM 1196 CE2 PHE A 76 1.462 -2.773 2.843 1.00 2.57 C ATOM 1197 CZ PHE A 76 1.194 -4.019 2.267 1.00 1.95 C ATOM 0 H PHE A 76 0.678 -4.164 6.472 1.00 0.98 H new ATOM 0 HA PHE A 76 2.992 -5.814 6.798 1.00 1.12 H new ATOM 0 HB2 PHE A 76 2.972 -2.781 6.540 1.00 1.24 H new ATOM 0 HB3 PHE A 76 4.209 -3.894 5.992 1.00 1.24 H new ATOM 0 HD1 PHE A 76 2.456 -6.027 4.708 1.00 1.92 H new ATOM 0 HD2 PHE A 76 2.293 -1.736 4.537 1.00 2.37 H new ATOM 0 HE1 PHE A 76 1.341 -6.155 2.496 1.00 2.23 H new ATOM 0 HE2 PHE A 76 1.186 -1.867 2.323 1.00 2.57 H new ATOM 0 HZ PHE A 76 0.712 -4.075 1.302 1.00 1.95 H new ATOM 1207 N LEU A 77 2.520 -3.423 9.026 1.00 0.99 N ATOM 1208 CA LEU A 77 2.909 -2.974 10.390 1.00 1.17 C ATOM 1209 C LEU A 77 1.954 -3.554 11.441 1.00 1.19 C ATOM 1210 O LEU A 77 1.784 -2.992 12.507 1.00 1.45 O ATOM 1211 CB LEU A 77 2.877 -1.445 10.427 1.00 1.35 C ATOM 1212 CG LEU A 77 3.698 -0.891 9.249 1.00 1.28 C ATOM 1213 CD1 LEU A 77 2.990 0.321 8.647 1.00 1.74 C ATOM 1214 CD2 LEU A 77 5.086 -0.491 9.741 1.00 2.24 C ATOM 0 H LEU A 77 1.822 -2.839 8.565 1.00 0.99 H new ATOM 0 HA LEU A 77 3.914 -3.329 10.620 1.00 1.17 H new ATOM 0 HB2 LEU A 77 1.848 -1.090 10.367 1.00 1.35 H new ATOM 0 HB3 LEU A 77 3.285 -1.084 11.371 1.00 1.35 H new ATOM 0 HG LEU A 77 3.795 -1.660 8.482 1.00 1.28 H new ATOM 0 HD11 LEU A 77 3.576 0.708 7.814 1.00 1.74 H new ATOM 0 HD12 LEU A 77 2.003 0.026 8.290 1.00 1.74 H new ATOM 0 HD13 LEU A 77 2.884 1.095 9.407 1.00 1.74 H new ATOM 0 HD21 LEU A 77 5.668 -0.098 8.907 1.00 2.24 H new ATOM 0 HD22 LEU A 77 4.992 0.275 10.511 1.00 2.24 H new ATOM 0 HD23 LEU A 77 5.590 -1.363 10.157 1.00 2.24 H new ATOM 1226 N ALA A 78 1.331 -4.671 11.152 1.00 1.09 N ATOM 1227 CA ALA A 78 0.390 -5.284 12.134 1.00 1.17 C ATOM 1228 C ALA A 78 1.166 -6.206 13.078 1.00 1.45 C ATOM 1229 O ALA A 78 1.016 -6.141 14.283 1.00 1.81 O ATOM 1230 CB ALA A 78 -0.670 -6.095 11.387 1.00 1.21 C ATOM 0 H ALA A 78 1.436 -5.183 10.276 1.00 1.09 H new ATOM 0 HA ALA A 78 -0.095 -4.497 12.712 1.00 1.17 H new ATOM 0 HB1 ALA A 78 -1.358 -6.543 12.104 1.00 1.21 H new ATOM 0 HB2 ALA A 78 -1.223 -5.439 10.715 1.00 1.21 H new ATOM 0 HB3 ALA A 78 -0.186 -6.882 10.809 1.00 1.21 H new