USER MOD reduce.3.24.130724 H: found=0, std=0, add=511, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 511 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 16 THR OG1 : rot -158:sc= -2.62! USER MOD Single : A 18 MET CE :methyl -123:sc= -0.111 (180deg=-0.739) USER MOD Single : A 24 ASN : amide:sc=-0.00547 X(o=-0.0055,f=-0.0055) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= -0.0602 X(o=-0.06,f=0) USER MOD Single : A 34 HIS : no HD1:sc= -1.05! C(o=-1!,f=-2.7!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 TYR OH : rot 119:sc= -1.02 USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 TYR OH : rot -140:sc= -3 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 SER OG : rot -92:sc= 0.136 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 TYR OH : rot -21:sc= -1.5 USER MOD Single : A 51 HIS : no HE2:sc= -8.7! C(o=-8.7!,f=-15!) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ -149:sc= 0 (180deg=-0.0043) 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 USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 72 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 202 N GLY A 13 7.683 -0.420 7.652 1.00 2.20 N ATOM 203 CA GLY A 13 8.350 0.211 6.473 1.00 1.68 C ATOM 204 C GLY A 13 8.282 -0.723 5.258 1.00 1.68 C ATOM 205 O GLY A 13 9.089 -0.626 4.351 1.00 2.90 O ATOM 0 HA2 GLY A 13 7.867 1.160 6.238 1.00 1.68 H new ATOM 0 HA3 GLY A 13 9.390 0.433 6.711 1.00 1.68 H new ATOM 209 N GLY A 14 7.325 -1.617 5.225 1.00 1.81 N ATOM 210 CA GLY A 14 7.200 -2.549 4.062 1.00 1.66 C ATOM 211 C GLY A 14 5.902 -2.238 3.316 1.00 1.44 C ATOM 212 O GLY A 14 5.198 -3.123 2.871 1.00 1.53 O ATOM 0 H GLY A 14 6.624 -1.742 5.955 1.00 1.81 H new ATOM 0 HA2 GLY A 14 8.055 -2.436 3.395 1.00 1.66 H new ATOM 0 HA3 GLY A 14 7.199 -3.583 4.406 1.00 1.66 H new ATOM 216 N ILE A 15 5.579 -0.979 3.198 1.00 1.24 N ATOM 217 CA ILE A 15 4.324 -0.569 2.506 1.00 1.06 C ATOM 218 C ILE A 15 4.578 -0.338 1.025 1.00 0.84 C ATOM 219 O ILE A 15 4.000 -0.991 0.179 1.00 0.97 O ATOM 220 CB ILE A 15 3.837 0.742 3.113 1.00 0.91 C ATOM 221 CG1 ILE A 15 3.724 0.599 4.638 1.00 1.25 C ATOM 222 CG2 ILE A 15 2.477 1.112 2.528 1.00 0.82 C ATOM 223 CD1 ILE A 15 4.822 1.420 5.299 1.00 1.80 C ATOM 0 H ILE A 15 6.140 -0.206 3.557 1.00 1.24 H new ATOM 0 HA ILE A 15 3.584 -1.360 2.626 1.00 1.06 H new ATOM 0 HB ILE A 15 4.553 1.530 2.879 1.00 0.91 H new ATOM 0 HG12 ILE A 15 2.745 0.939 4.976 1.00 1.25 H new ATOM 0 HG13 ILE A 15 3.814 -0.449 4.925 1.00 1.25 H new ATOM 0 HG21 ILE A 15 2.135 2.050 2.966 1.00 0.82 H new ATOM 0 HG22 ILE A 15 2.565 1.227 1.448 1.00 0.82 H new ATOM 0 HG23 ILE A 15 1.758 0.324 2.752 1.00 0.82 H new ATOM 0 HD11 ILE A 15 4.747 1.323 6.382 1.00 1.80 H new ATOM 0 HD12 ILE A 15 5.796 1.058 4.969 1.00 1.80 H new ATOM 0 HD13 ILE A 15 4.711 2.468 5.020 1.00 1.80 H new ATOM 235 N THR A 16 5.406 0.621 0.709 1.00 0.62 N ATOM 236 CA THR A 16 5.672 0.939 -0.719 1.00 0.52 C ATOM 237 C THR A 16 6.242 -0.293 -1.439 1.00 0.69 C ATOM 238 O THR A 16 6.070 -0.459 -2.631 1.00 0.78 O ATOM 239 CB THR A 16 6.676 2.098 -0.831 1.00 0.49 C ATOM 240 OG1 THR A 16 7.180 2.154 -2.161 1.00 0.60 O ATOM 241 CG2 THR A 16 7.840 1.887 0.144 1.00 0.66 C ATOM 0 H THR A 16 5.910 1.198 1.382 1.00 0.62 H new ATOM 0 HA THR A 16 4.731 1.231 -1.185 1.00 0.52 H new ATOM 0 HB THR A 16 6.171 3.032 -0.584 1.00 0.49 H new ATOM 0 HG1 THR A 16 8.039 2.626 -2.166 1.00 0.60 H new ATOM 0 HG21 THR A 16 8.544 2.714 0.055 1.00 0.66 H new ATOM 0 HG22 THR A 16 7.457 1.844 1.164 1.00 0.66 H new ATOM 0 HG23 THR A 16 8.348 0.952 -0.092 1.00 0.66 H new ATOM 249 N ASP A 17 6.936 -1.143 -0.722 1.00 0.81 N ATOM 250 CA ASP A 17 7.543 -2.354 -1.357 1.00 1.00 C ATOM 251 C ASP A 17 6.508 -3.478 -1.462 1.00 0.95 C ATOM 252 O ASP A 17 6.238 -3.981 -2.535 1.00 1.12 O ATOM 253 CB ASP A 17 8.724 -2.832 -0.510 1.00 1.15 C ATOM 254 CG ASP A 17 9.802 -3.420 -1.421 1.00 2.15 C ATOM 255 OD1 ASP A 17 10.559 -2.648 -1.986 1.00 2.71 O ATOM 256 OD2 ASP A 17 9.852 -4.634 -1.539 1.00 3.28 O ATOM 0 H ASP A 17 7.109 -1.050 0.279 1.00 0.81 H new ATOM 0 HA ASP A 17 7.884 -2.093 -2.359 1.00 1.00 H new ATOM 0 HB2 ASP A 17 9.133 -2.001 0.065 1.00 1.15 H new ATOM 0 HB3 ASP A 17 8.391 -3.582 0.207 1.00 1.15 H new ATOM 261 N MET A 18 5.935 -3.883 -0.356 1.00 0.82 N ATOM 262 CA MET A 18 4.923 -4.986 -0.383 1.00 0.81 C ATOM 263 C MET A 18 3.745 -4.611 -1.293 1.00 0.78 C ATOM 264 O MET A 18 3.014 -5.471 -1.756 1.00 0.80 O ATOM 265 CB MET A 18 4.408 -5.234 1.036 1.00 0.85 C ATOM 266 CG MET A 18 5.566 -5.675 1.931 1.00 1.30 C ATOM 267 SD MET A 18 6.090 -7.343 1.461 1.00 2.34 S ATOM 268 CE MET A 18 4.702 -8.235 2.203 1.00 2.44 C ATOM 0 H MET A 18 6.125 -3.496 0.568 1.00 0.82 H new ATOM 0 HA MET A 18 5.395 -5.888 -0.772 1.00 0.81 H new ATOM 0 HB2 MET A 18 3.954 -4.326 1.433 1.00 0.85 H new ATOM 0 HB3 MET A 18 3.632 -6.000 1.024 1.00 0.85 H new ATOM 0 HG2 MET A 18 6.400 -4.980 1.834 1.00 1.30 H new ATOM 0 HG3 MET A 18 5.258 -5.660 2.976 1.00 1.30 H new ATOM 0 HE1 MET A 18 5.080 -8.969 2.915 1.00 2.44 H new ATOM 0 HE2 MET A 18 4.051 -7.530 2.720 1.00 2.44 H new ATOM 0 HE3 MET A 18 4.138 -8.744 1.422 1.00 2.44 H new ATOM 278 N LEU A 19 3.564 -3.342 -1.569 1.00 0.77 N ATOM 279 CA LEU A 19 2.447 -2.920 -2.455 1.00 0.77 C ATOM 280 C LEU A 19 2.904 -3.124 -3.890 1.00 0.76 C ATOM 281 O LEU A 19 2.200 -3.670 -4.722 1.00 0.78 O ATOM 282 CB LEU A 19 2.127 -1.447 -2.209 1.00 0.78 C ATOM 283 CG LEU A 19 1.199 -1.337 -1.000 1.00 0.64 C ATOM 284 CD1 LEU A 19 1.238 0.089 -0.455 1.00 1.65 C ATOM 285 CD2 LEU A 19 -0.230 -1.683 -1.423 1.00 1.65 C ATOM 0 H LEU A 19 4.146 -2.583 -1.215 1.00 0.77 H new ATOM 0 HA LEU A 19 1.548 -3.503 -2.255 1.00 0.77 H new ATOM 0 HB2 LEU A 19 3.045 -0.886 -2.032 1.00 0.78 H new ATOM 0 HB3 LEU A 19 1.653 -1.012 -3.089 1.00 0.78 H new ATOM 0 HG LEU A 19 1.527 -2.030 -0.225 1.00 0.64 H new ATOM 0 HD11 LEU A 19 0.576 0.167 0.407 1.00 1.65 H new ATOM 0 HD12 LEU A 19 2.256 0.336 -0.154 1.00 1.65 H new ATOM 0 HD13 LEU A 19 0.910 0.783 -1.229 1.00 1.65 H new ATOM 0 HD21 LEU A 19 -0.893 -1.605 -0.562 1.00 1.65 H new ATOM 0 HD22 LEU A 19 -0.558 -0.990 -2.198 1.00 1.65 H new ATOM 0 HD23 LEU A 19 -0.258 -2.701 -1.812 1.00 1.65 H new ATOM 297 N VAL A 20 4.111 -2.715 -4.163 1.00 0.76 N ATOM 298 CA VAL A 20 4.683 -2.895 -5.519 1.00 0.78 C ATOM 299 C VAL A 20 5.005 -4.384 -5.748 1.00 0.73 C ATOM 300 O VAL A 20 5.323 -4.785 -6.850 1.00 0.70 O ATOM 301 CB VAL A 20 5.963 -2.065 -5.629 1.00 0.84 C ATOM 302 CG1 VAL A 20 6.531 -2.183 -7.038 1.00 0.96 C ATOM 303 CG2 VAL A 20 5.648 -0.597 -5.333 1.00 0.84 C ATOM 0 H VAL A 20 4.730 -2.258 -3.494 1.00 0.76 H new ATOM 0 HA VAL A 20 3.967 -2.567 -6.272 1.00 0.78 H new ATOM 0 HB VAL A 20 6.694 -2.435 -4.910 1.00 0.84 H new ATOM 0 HG11 VAL A 20 7.443 -1.591 -7.113 1.00 0.96 H new ATOM 0 HG12 VAL A 20 6.758 -3.227 -7.253 1.00 0.96 H new ATOM 0 HG13 VAL A 20 5.799 -1.816 -7.757 1.00 0.96 H new ATOM 0 HG21 VAL A 20 6.561 -0.006 -5.412 1.00 0.84 H new ATOM 0 HG22 VAL A 20 4.915 -0.230 -6.052 1.00 0.84 H new ATOM 0 HG23 VAL A 20 5.244 -0.508 -4.325 1.00 0.84 H new ATOM 313 N GLU A 21 4.919 -5.206 -4.720 1.00 0.81 N ATOM 314 CA GLU A 21 5.206 -6.659 -4.888 1.00 0.79 C ATOM 315 C GLU A 21 3.957 -7.335 -5.451 1.00 0.79 C ATOM 316 O GLU A 21 4.026 -8.111 -6.394 1.00 0.79 O ATOM 317 CB GLU A 21 5.558 -7.274 -3.533 1.00 0.83 C ATOM 318 CG GLU A 21 6.986 -6.881 -3.148 1.00 1.61 C ATOM 319 CD GLU A 21 7.957 -7.968 -3.616 1.00 2.12 C ATOM 320 OE1 GLU A 21 8.039 -8.987 -2.950 1.00 2.47 O ATOM 321 OE2 GLU A 21 8.600 -7.761 -4.631 1.00 3.48 O ATOM 0 H GLU A 21 4.661 -4.924 -3.774 1.00 0.81 H new ATOM 0 HA GLU A 21 6.047 -6.799 -5.567 1.00 0.79 H new ATOM 0 HB2 GLU A 21 4.857 -6.929 -2.773 1.00 0.83 H new ATOM 0 HB3 GLU A 21 5.469 -8.359 -3.580 1.00 0.83 H new ATOM 0 HG2 GLU A 21 7.247 -5.925 -3.602 1.00 1.61 H new ATOM 0 HG3 GLU A 21 7.061 -6.752 -2.068 1.00 1.61 H new ATOM 328 N LEU A 22 2.803 -7.030 -4.897 1.00 0.87 N ATOM 329 CA LEU A 22 1.547 -7.643 -5.422 1.00 0.95 C ATOM 330 C LEU A 22 1.377 -7.234 -6.886 1.00 0.91 C ATOM 331 O LEU A 22 0.879 -7.993 -7.693 1.00 0.94 O ATOM 332 CB LEU A 22 0.338 -7.180 -4.612 1.00 1.19 C ATOM 333 CG LEU A 22 -0.710 -8.299 -4.602 1.00 1.39 C ATOM 334 CD1 LEU A 22 -1.871 -7.918 -3.680 1.00 1.83 C ATOM 335 CD2 LEU A 22 -1.235 -8.519 -6.025 1.00 2.08 C ATOM 0 H LEU A 22 2.682 -6.389 -4.112 1.00 0.87 H new ATOM 0 HA LEU A 22 1.615 -8.728 -5.339 1.00 0.95 H new ATOM 0 HB2 LEU A 22 0.638 -6.935 -3.593 1.00 1.19 H new ATOM 0 HB3 LEU A 22 -0.083 -6.273 -5.047 1.00 1.19 H new ATOM 0 HG LEU A 22 -0.251 -9.217 -4.236 1.00 1.39 H new ATOM 0 HD11 LEU A 22 -2.612 -8.718 -3.678 1.00 1.83 H new ATOM 0 HD12 LEU A 22 -1.497 -7.767 -2.667 1.00 1.83 H new ATOM 0 HD13 LEU A 22 -2.332 -6.997 -4.037 1.00 1.83 H new ATOM 0 HD21 LEU A 22 -1.980 -9.314 -6.019 1.00 2.08 H new ATOM 0 HD22 LEU A 22 -1.690 -7.599 -6.391 1.00 2.08 H new ATOM 0 HD23 LEU A 22 -0.409 -8.801 -6.678 1.00 2.08 H new ATOM 347 N ALA A 23 1.825 -6.053 -7.241 1.00 0.90 N ATOM 348 CA ALA A 23 1.734 -5.625 -8.666 1.00 0.95 C ATOM 349 C ALA A 23 2.988 -6.108 -9.399 1.00 0.77 C ATOM 350 O ALA A 23 2.977 -6.293 -10.600 1.00 0.87 O ATOM 351 CB ALA A 23 1.607 -4.122 -8.771 1.00 1.18 C ATOM 0 H ALA A 23 2.246 -5.374 -6.608 1.00 0.90 H new ATOM 0 HA ALA A 23 0.845 -6.062 -9.121 1.00 0.95 H new ATOM 0 HB1 ALA A 23 1.542 -3.835 -9.820 1.00 1.18 H new ATOM 0 HB2 ALA A 23 0.707 -3.796 -8.249 1.00 1.18 H new ATOM 0 HB3 ALA A 23 2.480 -3.651 -8.319 1.00 1.18 H new ATOM 357 N ASN A 24 4.053 -6.419 -8.669 1.00 0.68 N ATOM 358 CA ASN A 24 5.272 -7.009 -9.315 1.00 0.75 C ATOM 359 C ASN A 24 4.826 -8.287 -10.054 1.00 1.02 C ATOM 360 O ASN A 24 5.479 -8.756 -10.965 1.00 1.33 O ATOM 361 CB ASN A 24 6.309 -7.364 -8.246 1.00 0.84 C ATOM 362 CG ASN A 24 7.581 -7.882 -8.921 1.00 1.60 C ATOM 363 OD1 ASN A 24 8.293 -7.131 -9.558 1.00 2.01 O ATOM 364 ND2 ASN A 24 7.899 -9.142 -8.808 1.00 2.75 N ATOM 0 H ASN A 24 4.121 -6.287 -7.660 1.00 0.68 H new ATOM 0 HA ASN A 24 5.724 -6.298 -10.007 1.00 0.75 H new ATOM 0 HB2 ASN A 24 6.537 -6.487 -7.640 1.00 0.84 H new ATOM 0 HB3 ASN A 24 5.908 -8.121 -7.572 1.00 0.84 H new ATOM 0 HD21 ASN A 24 8.745 -9.496 -9.254 1.00 2.75 H new ATOM 0 HD22 ASN A 24 7.302 -9.773 -8.273 1.00 2.75 H new ATOM 371 N PHE A 25 3.679 -8.813 -9.656 1.00 1.08 N ATOM 372 CA PHE A 25 3.052 -10.004 -10.288 1.00 1.51 C ATOM 373 C PHE A 25 2.359 -9.566 -11.615 1.00 2.09 C ATOM 374 O PHE A 25 1.214 -9.883 -11.855 1.00 3.50 O ATOM 375 CB PHE A 25 1.969 -10.493 -9.296 1.00 1.03 C ATOM 376 CG PHE A 25 2.286 -11.823 -8.662 1.00 2.03 C ATOM 377 CD1 PHE A 25 3.600 -12.254 -8.469 1.00 3.41 C ATOM 378 CD2 PHE A 25 1.220 -12.623 -8.244 1.00 2.54 C ATOM 379 CE1 PHE A 25 3.841 -13.487 -7.861 1.00 4.34 C ATOM 380 CE2 PHE A 25 1.454 -13.849 -7.634 1.00 3.44 C ATOM 381 CZ PHE A 25 2.768 -14.289 -7.440 1.00 4.08 C ATOM 0 H PHE A 25 3.137 -8.435 -8.879 1.00 1.08 H new ATOM 0 HA PHE A 25 3.785 -10.781 -10.506 1.00 1.51 H new ATOM 0 HB2 PHE A 25 1.844 -9.747 -8.511 1.00 1.03 H new ATOM 0 HB3 PHE A 25 1.016 -10.568 -9.820 1.00 1.03 H new ATOM 0 HD1 PHE A 25 4.426 -11.636 -8.789 1.00 3.41 H new ATOM 0 HD2 PHE A 25 0.205 -12.286 -8.396 1.00 2.54 H new ATOM 0 HE1 PHE A 25 4.856 -13.825 -7.714 1.00 4.34 H new ATOM 0 HE2 PHE A 25 0.625 -14.460 -7.311 1.00 3.44 H new ATOM 0 HZ PHE A 25 2.956 -15.242 -6.968 1.00 4.08 H new ATOM 391 N GLU A 26 3.022 -8.819 -12.472 1.00 1.79 N ATOM 392 CA GLU A 26 2.376 -8.363 -13.747 1.00 2.54 C ATOM 393 C GLU A 26 1.813 -9.562 -14.520 1.00 2.76 C ATOM 394 O GLU A 26 0.871 -9.429 -15.279 1.00 3.87 O ATOM 395 CB GLU A 26 3.416 -7.650 -14.614 1.00 3.66 C ATOM 396 CG GLU A 26 3.527 -6.187 -14.180 1.00 4.40 C ATOM 397 CD GLU A 26 4.628 -5.496 -14.988 1.00 5.01 C ATOM 398 OE1 GLU A 26 4.327 -5.006 -16.063 1.00 6.09 O ATOM 399 OE2 GLU A 26 5.753 -5.471 -14.516 1.00 4.88 O ATOM 0 H GLU A 26 3.984 -8.506 -12.342 1.00 1.79 H new ATOM 0 HA GLU A 26 1.560 -7.682 -13.505 1.00 2.54 H new ATOM 0 HB2 GLU A 26 4.384 -8.143 -14.519 1.00 3.66 H new ATOM 0 HB3 GLU A 26 3.131 -7.708 -15.664 1.00 3.66 H new ATOM 0 HG2 GLU A 26 2.575 -5.678 -14.333 1.00 4.40 H new ATOM 0 HG3 GLU A 26 3.752 -6.129 -13.115 1.00 4.40 H new ATOM 406 N LYS A 27 2.386 -10.723 -14.337 1.00 2.59 N ATOM 407 CA LYS A 27 1.889 -11.927 -15.068 1.00 3.03 C ATOM 408 C LYS A 27 1.509 -13.039 -14.081 1.00 2.91 C ATOM 409 O LYS A 27 0.744 -13.926 -14.411 1.00 2.92 O ATOM 410 CB LYS A 27 2.984 -12.439 -16.006 1.00 4.74 C ATOM 411 CG LYS A 27 2.344 -13.140 -17.209 1.00 5.23 C ATOM 412 CD LYS A 27 2.269 -12.169 -18.389 1.00 7.42 C ATOM 413 CE LYS A 27 1.292 -11.038 -18.059 1.00 8.38 C ATOM 414 NZ LYS A 27 1.066 -10.209 -19.277 1.00 10.44 N ATOM 0 H LYS A 27 3.176 -10.890 -13.714 1.00 2.59 H new ATOM 0 HA LYS A 27 1.005 -11.648 -15.641 1.00 3.03 H new ATOM 0 HB2 LYS A 27 3.605 -11.609 -16.344 1.00 4.74 H new ATOM 0 HB3 LYS A 27 3.638 -13.131 -15.475 1.00 4.74 H new ATOM 0 HG2 LYS A 27 2.928 -14.018 -17.484 1.00 5.23 H new ATOM 0 HG3 LYS A 27 1.345 -13.490 -16.949 1.00 5.23 H new ATOM 0 HD2 LYS A 27 3.257 -11.760 -18.600 1.00 7.42 H new ATOM 0 HD3 LYS A 27 1.943 -12.695 -19.286 1.00 7.42 H new ATOM 0 HE2 LYS A 27 0.347 -11.450 -17.706 1.00 8.38 H new ATOM 0 HE3 LYS A 27 1.691 -10.421 -17.254 1.00 8.38 H new ATOM 0 HZ1 LYS A 27 0.402 -9.440 -19.055 1.00 10.44 H new ATOM 0 HZ2 LYS A 27 1.970 -9.805 -19.595 1.00 10.44 H new ATOM 0 HZ3 LYS A 27 0.668 -10.803 -20.032 1.00 10.44 H new ATOM 428 N ASN A 28 2.039 -13.009 -12.882 1.00 3.48 N ATOM 429 CA ASN A 28 1.713 -14.074 -11.891 1.00 4.30 C ATOM 430 C ASN A 28 0.355 -13.788 -11.240 1.00 3.81 C ATOM 431 O ASN A 28 -0.401 -14.700 -10.959 1.00 4.79 O ATOM 432 CB ASN A 28 2.804 -14.122 -10.824 1.00 5.35 C ATOM 433 CG ASN A 28 3.834 -15.193 -11.190 1.00 7.63 C ATOM 434 OD1 ASN A 28 4.972 -14.884 -11.479 1.00 9.36 O ATOM 435 ND2 ASN A 28 3.477 -16.448 -11.188 1.00 7.93 N ATOM 0 H ASN A 28 2.683 -12.291 -12.550 1.00 3.48 H new ATOM 0 HA ASN A 28 1.661 -15.037 -12.399 1.00 4.30 H new ATOM 0 HB2 ASN A 28 3.289 -13.149 -10.742 1.00 5.35 H new ATOM 0 HB3 ASN A 28 2.365 -14.343 -9.851 1.00 5.35 H new ATOM 0 HD21 ASN A 28 4.154 -17.171 -11.429 1.00 7.93 H new ATOM 0 HD22 ASN A 28 2.521 -16.706 -10.945 1.00 7.93 H new ATOM 442 N VAL A 29 0.024 -12.533 -11.008 1.00 2.72 N ATOM 443 CA VAL A 29 -1.302 -12.209 -10.389 1.00 3.16 C ATOM 444 C VAL A 29 -2.400 -12.767 -11.325 1.00 4.26 C ATOM 445 O VAL A 29 -2.117 -13.196 -12.427 1.00 5.48 O ATOM 446 CB VAL A 29 -1.428 -10.654 -10.133 1.00 2.26 C ATOM 447 CG1 VAL A 29 -2.753 -10.088 -10.633 1.00 3.26 C ATOM 448 CG2 VAL A 29 -1.353 -10.388 -8.629 1.00 1.59 C ATOM 0 H VAL A 29 0.612 -11.727 -11.220 1.00 2.72 H new ATOM 0 HA VAL A 29 -1.411 -12.674 -9.409 1.00 3.16 H new ATOM 0 HB VAL A 29 -0.615 -10.172 -10.676 1.00 2.26 H new ATOM 0 HG11 VAL A 29 -2.790 -9.017 -10.433 1.00 3.26 H new ATOM 0 HG12 VAL A 29 -2.841 -10.260 -11.706 1.00 3.26 H new ATOM 0 HG13 VAL A 29 -3.577 -10.581 -10.118 1.00 3.26 H new ATOM 0 HG21 VAL A 29 -1.439 -9.317 -8.444 1.00 1.59 H new ATOM 0 HG22 VAL A 29 -2.167 -10.910 -8.126 1.00 1.59 H new ATOM 0 HG23 VAL A 29 -0.399 -10.747 -8.243 1.00 1.59 H new ATOM 496 N ILE A 33 -7.035 -8.096 -14.367 1.00 2.71 N ATOM 497 CA ILE A 33 -6.786 -7.006 -13.371 1.00 1.48 C ATOM 498 C ILE A 33 -8.065 -6.616 -12.610 1.00 2.05 C ATOM 499 O ILE A 33 -9.110 -6.384 -13.185 1.00 3.29 O ATOM 500 CB ILE A 33 -6.213 -5.768 -14.080 1.00 1.87 C ATOM 501 CG1 ILE A 33 -4.965 -6.141 -14.904 1.00 2.22 C ATOM 502 CG2 ILE A 33 -5.825 -4.728 -13.026 1.00 3.00 C ATOM 503 CD1 ILE A 33 -3.909 -6.799 -14.007 1.00 2.11 C ATOM 0 HA ILE A 33 -6.068 -7.386 -12.645 1.00 1.48 H new ATOM 0 HB ILE A 33 -6.969 -5.365 -14.754 1.00 1.87 H new ATOM 0 HG12 ILE A 33 -5.243 -6.822 -15.709 1.00 2.22 H new ATOM 0 HG13 ILE A 33 -4.549 -5.248 -15.371 1.00 2.22 H new ATOM 0 HG21 ILE A 33 -5.417 -3.845 -13.519 1.00 3.00 H new ATOM 0 HG22 ILE A 33 -6.707 -4.447 -12.450 1.00 3.00 H new ATOM 0 HG23 ILE A 33 -5.074 -5.150 -12.358 1.00 3.00 H new ATOM 0 HD11 ILE A 33 -3.034 -7.056 -14.604 1.00 2.11 H new ATOM 0 HD12 ILE A 33 -3.619 -6.105 -13.218 1.00 2.11 H new ATOM 0 HD13 ILE A 33 -4.323 -7.703 -13.561 1.00 2.11 H new ATOM 515 N HIS A 34 -7.952 -6.532 -11.313 1.00 1.95 N ATOM 516 CA HIS A 34 -9.115 -6.142 -10.455 1.00 2.43 C ATOM 517 C HIS A 34 -8.586 -5.229 -9.344 1.00 1.88 C ATOM 518 O HIS A 34 -9.124 -4.170 -9.082 1.00 2.13 O ATOM 519 CB HIS A 34 -9.819 -7.374 -9.815 1.00 3.28 C ATOM 520 CG HIS A 34 -9.153 -8.679 -10.183 1.00 3.30 C ATOM 521 ND1 HIS A 34 -7.793 -8.888 -10.022 1.00 3.73 N ATOM 522 CD2 HIS A 34 -9.653 -9.850 -10.696 1.00 3.80 C ATOM 523 CE1 HIS A 34 -7.523 -10.136 -10.430 1.00 4.18 C ATOM 524 NE2 HIS A 34 -8.621 -10.770 -10.851 1.00 4.21 N ATOM 0 H HIS A 34 -7.090 -6.720 -10.800 1.00 1.95 H new ATOM 0 HA HIS A 34 -9.855 -5.638 -11.077 1.00 2.43 H new ATOM 0 HB2 HIS A 34 -9.821 -7.264 -8.731 1.00 3.28 H new ATOM 0 HB3 HIS A 34 -10.861 -7.399 -10.134 1.00 3.28 H new ATOM 0 HD2 HIS A 34 -10.689 -10.030 -10.942 1.00 3.80 H new ATOM 0 HE1 HIS A 34 -6.537 -10.576 -10.420 1.00 4.18 H new ATOM 0 HE2 HIS A 34 -8.688 -11.723 -11.209 1.00 4.21 H new ATOM 532 N LYS A 35 -7.520 -5.636 -8.703 1.00 1.58 N ATOM 533 CA LYS A 35 -6.914 -4.816 -7.616 1.00 1.27 C ATOM 534 C LYS A 35 -5.413 -4.604 -7.896 1.00 1.08 C ATOM 535 O LYS A 35 -4.701 -4.055 -7.077 1.00 1.05 O ATOM 536 CB LYS A 35 -7.089 -5.525 -6.263 1.00 1.70 C ATOM 537 CG LYS A 35 -6.794 -7.024 -6.401 1.00 2.40 C ATOM 538 CD LYS A 35 -7.004 -7.714 -5.052 1.00 2.81 C ATOM 539 CE LYS A 35 -8.485 -8.060 -4.881 1.00 2.82 C ATOM 540 NZ LYS A 35 -8.739 -9.430 -5.406 1.00 3.37 N ATOM 0 H LYS A 35 -7.038 -6.515 -8.891 1.00 1.58 H new ATOM 0 HA LYS A 35 -7.416 -3.849 -7.582 1.00 1.27 H new ATOM 0 HB2 LYS A 35 -6.420 -5.083 -5.525 1.00 1.70 H new ATOM 0 HB3 LYS A 35 -8.106 -5.380 -5.899 1.00 1.70 H new ATOM 0 HG2 LYS A 35 -7.448 -7.466 -7.153 1.00 2.40 H new ATOM 0 HG3 LYS A 35 -5.770 -7.174 -6.742 1.00 2.40 H new ATOM 0 HD2 LYS A 35 -6.399 -8.619 -4.996 1.00 2.81 H new ATOM 0 HD3 LYS A 35 -6.676 -7.061 -4.243 1.00 2.81 H new ATOM 0 HE2 LYS A 35 -8.763 -8.005 -3.828 1.00 2.82 H new ATOM 0 HE3 LYS A 35 -9.102 -7.335 -5.412 1.00 2.82 H new ATOM 0 HZ1 LYS A 35 -9.745 -9.665 -5.290 1.00 3.37 H new ATOM 0 HZ2 LYS A 35 -8.489 -9.467 -6.415 1.00 3.37 H new ATOM 0 HZ3 LYS A 35 -8.160 -10.116 -4.881 1.00 3.37 H new ATOM 554 N TYR A 36 -4.925 -5.024 -9.049 1.00 1.12 N ATOM 555 CA TYR A 36 -3.478 -4.835 -9.386 1.00 1.06 C ATOM 556 C TYR A 36 -3.120 -3.346 -9.272 1.00 1.03 C ATOM 557 O TYR A 36 -2.255 -2.965 -8.507 1.00 1.08 O ATOM 558 CB TYR A 36 -3.239 -5.324 -10.823 1.00 1.08 C ATOM 559 CG TYR A 36 -1.786 -5.155 -11.212 1.00 1.32 C ATOM 560 CD1 TYR A 36 -1.308 -3.891 -11.578 1.00 1.55 C ATOM 561 CD2 TYR A 36 -0.924 -6.258 -11.217 1.00 2.74 C ATOM 562 CE1 TYR A 36 0.031 -3.727 -11.946 1.00 1.67 C ATOM 563 CE2 TYR A 36 0.417 -6.094 -11.584 1.00 3.02 C ATOM 564 CZ TYR A 36 0.894 -4.828 -11.949 1.00 1.92 C ATOM 565 OH TYR A 36 2.215 -4.665 -12.313 1.00 2.26 O ATOM 0 H TYR A 36 -5.474 -5.491 -9.770 1.00 1.12 H new ATOM 0 HA TYR A 36 -2.853 -5.404 -8.698 1.00 1.06 H new ATOM 0 HB2 TYR A 36 -3.523 -6.373 -10.907 1.00 1.08 H new ATOM 0 HB3 TYR A 36 -3.872 -4.766 -11.512 1.00 1.08 H new ATOM 0 HD1 TYR A 36 -1.975 -3.041 -11.576 1.00 1.55 H new ATOM 0 HD2 TYR A 36 -1.293 -7.234 -10.938 1.00 2.74 H new ATOM 0 HE1 TYR A 36 0.399 -2.751 -12.228 1.00 1.67 H new ATOM 0 HE2 TYR A 36 1.084 -6.943 -11.586 1.00 3.02 H new ATOM 0 HH TYR A 36 2.794 -4.919 -11.564 1.00 2.26 H new ATOM 575 N ASN A 37 -3.788 -2.508 -10.026 1.00 1.10 N ATOM 576 CA ASN A 37 -3.503 -1.042 -9.961 1.00 1.17 C ATOM 577 C ASN A 37 -3.783 -0.523 -8.544 1.00 0.99 C ATOM 578 O ASN A 37 -3.300 0.522 -8.153 1.00 1.10 O ATOM 579 CB ASN A 37 -4.399 -0.305 -10.960 1.00 1.35 C ATOM 580 CG ASN A 37 -3.695 -0.226 -12.316 1.00 2.51 C ATOM 581 OD1 ASN A 37 -2.823 0.595 -12.515 1.00 3.43 O ATOM 582 ND2 ASN A 37 -4.042 -1.051 -13.267 1.00 3.45 N ATOM 0 H ASN A 37 -4.519 -2.777 -10.684 1.00 1.10 H new ATOM 0 HA ASN A 37 -2.456 -0.866 -10.209 1.00 1.17 H new ATOM 0 HB2 ASN A 37 -5.351 -0.825 -11.063 1.00 1.35 H new ATOM 0 HB3 ASN A 37 -4.621 0.698 -10.595 1.00 1.35 H new ATOM 0 HD21 ASN A 37 -3.581 -1.005 -14.176 1.00 3.45 H new ATOM 0 HD22 ASN A 37 -4.774 -1.741 -13.101 1.00 3.45 H new ATOM 589 N ALA A 38 -4.561 -1.248 -7.771 1.00 0.77 N ATOM 590 CA ALA A 38 -4.880 -0.811 -6.377 1.00 0.68 C ATOM 591 C ALA A 38 -3.585 -0.592 -5.586 1.00 0.54 C ATOM 592 O ALA A 38 -3.487 0.303 -4.767 1.00 0.51 O ATOM 593 CB ALA A 38 -5.704 -1.907 -5.694 1.00 0.70 C ATOM 0 H ALA A 38 -4.990 -2.130 -8.051 1.00 0.77 H new ATOM 0 HA ALA A 38 -5.441 0.123 -6.409 1.00 0.68 H new ATOM 0 HB1 ALA A 38 -5.944 -1.601 -4.676 1.00 0.70 H new ATOM 0 HB2 ALA A 38 -6.627 -2.069 -6.251 1.00 0.70 H new ATOM 0 HB3 ALA A 38 -5.129 -2.832 -5.669 1.00 0.70 H new ATOM 599 N TYR A 39 -2.604 -1.416 -5.821 1.00 0.57 N ATOM 600 CA TYR A 39 -1.301 -1.292 -5.086 1.00 0.56 C ATOM 601 C TYR A 39 -0.436 -0.252 -5.787 1.00 0.53 C ATOM 602 O TYR A 39 0.368 0.416 -5.168 1.00 0.55 O ATOM 603 CB TYR A 39 -0.560 -2.642 -5.069 1.00 0.69 C ATOM 604 CG TYR A 39 -1.562 -3.769 -5.032 1.00 0.75 C ATOM 605 CD1 TYR A 39 -2.413 -3.905 -3.933 1.00 1.72 C ATOM 606 CD2 TYR A 39 -1.668 -4.642 -6.117 1.00 1.62 C ATOM 607 CE1 TYR A 39 -3.371 -4.919 -3.916 1.00 1.76 C ATOM 608 CE2 TYR A 39 -2.622 -5.661 -6.101 1.00 1.64 C ATOM 609 CZ TYR A 39 -3.477 -5.800 -5.000 1.00 0.88 C ATOM 610 OH TYR A 39 -4.423 -6.804 -4.984 1.00 0.96 O ATOM 0 H TYR A 39 -2.643 -2.180 -6.496 1.00 0.57 H new ATOM 0 HA TYR A 39 -1.499 -0.989 -4.058 1.00 0.56 H new ATOM 0 HB2 TYR A 39 0.072 -2.733 -5.953 1.00 0.69 H new ATOM 0 HB3 TYR A 39 0.097 -2.697 -4.201 1.00 0.69 H new ATOM 0 HD1 TYR A 39 -2.330 -3.226 -3.097 1.00 1.72 H new ATOM 0 HD2 TYR A 39 -1.012 -4.529 -6.968 1.00 1.62 H new ATOM 0 HE1 TYR A 39 -4.031 -5.025 -3.067 1.00 1.76 H new ATOM 0 HE2 TYR A 39 -2.701 -6.341 -6.936 1.00 1.64 H new ATOM 0 HH TYR A 39 -4.038 -7.623 -5.360 1.00 0.96 H new ATOM 620 N ARG A 40 -0.607 -0.106 -7.074 1.00 0.63 N ATOM 621 CA ARG A 40 0.185 0.898 -7.831 1.00 0.63 C ATOM 622 C ARG A 40 -0.161 2.299 -7.310 1.00 0.56 C ATOM 623 O ARG A 40 0.652 3.204 -7.342 1.00 0.56 O ATOM 624 CB ARG A 40 -0.169 0.783 -9.313 1.00 0.72 C ATOM 625 CG ARG A 40 0.867 1.535 -10.152 1.00 0.90 C ATOM 626 CD ARG A 40 2.235 0.858 -10.019 1.00 1.11 C ATOM 627 NE ARG A 40 2.933 0.847 -11.351 1.00 1.92 N ATOM 628 CZ ARG A 40 2.375 0.348 -12.435 1.00 2.80 C ATOM 629 NH1 ARG A 40 1.261 -0.343 -12.376 1.00 3.73 N ATOM 630 NH2 ARG A 40 2.976 0.492 -13.585 1.00 3.78 N ATOM 0 H ARG A 40 -1.267 -0.645 -7.635 1.00 0.63 H new ATOM 0 HA ARG A 40 1.253 0.723 -7.701 1.00 0.63 H new ATOM 0 HB2 ARG A 40 -0.199 -0.266 -9.609 1.00 0.72 H new ATOM 0 HB3 ARG A 40 -1.163 1.193 -9.492 1.00 0.72 H new ATOM 0 HG2 ARG A 40 0.559 1.551 -11.198 1.00 0.90 H new ATOM 0 HG3 ARG A 40 0.931 2.572 -9.823 1.00 0.90 H new ATOM 0 HD2 ARG A 40 2.842 1.387 -9.285 1.00 1.11 H new ATOM 0 HD3 ARG A 40 2.112 -0.162 -9.655 1.00 1.11 H new ATOM 0 HE ARG A 40 3.872 1.240 -11.417 1.00 1.92 H new ATOM 0 HH11 ARG A 40 0.808 -0.504 -11.477 1.00 3.73 H new ATOM 0 HH12 ARG A 40 0.848 -0.719 -13.230 1.00 3.73 H new ATOM 0 HH21 ARG A 40 3.867 0.986 -13.637 1.00 3.78 H new ATOM 0 HH22 ARG A 40 2.555 0.110 -14.432 1.00 3.78 H new ATOM 644 N LYS A 41 -1.364 2.475 -6.814 1.00 0.70 N ATOM 645 CA LYS A 41 -1.777 3.802 -6.271 1.00 0.72 C ATOM 646 C LYS A 41 -1.268 3.931 -4.834 1.00 0.71 C ATOM 647 O LYS A 41 -0.714 4.944 -4.451 1.00 0.68 O ATOM 648 CB LYS A 41 -3.304 3.906 -6.283 1.00 0.95 C ATOM 649 CG LYS A 41 -3.823 3.795 -7.722 1.00 1.74 C ATOM 650 CD LYS A 41 -4.183 5.186 -8.250 1.00 1.61 C ATOM 651 CE LYS A 41 -5.618 5.532 -7.844 1.00 2.42 C ATOM 652 NZ LYS A 41 -6.262 6.331 -8.924 1.00 2.77 N ATOM 0 H LYS A 41 -2.079 1.749 -6.763 1.00 0.70 H new ATOM 0 HA LYS A 41 -1.357 4.599 -6.885 1.00 0.72 H new ATOM 0 HB2 LYS A 41 -3.736 3.115 -5.669 1.00 0.95 H new ATOM 0 HB3 LYS A 41 -3.616 4.855 -5.847 1.00 0.95 H new ATOM 0 HG2 LYS A 41 -3.064 3.339 -8.358 1.00 1.74 H new ATOM 0 HG3 LYS A 41 -4.698 3.146 -7.754 1.00 1.74 H new ATOM 0 HD2 LYS A 41 -3.492 5.928 -7.850 1.00 1.61 H new ATOM 0 HD3 LYS A 41 -4.085 5.211 -9.335 1.00 1.61 H new ATOM 0 HE2 LYS A 41 -6.186 4.619 -7.664 1.00 2.42 H new ATOM 0 HE3 LYS A 41 -5.617 6.096 -6.911 1.00 2.42 H new ATOM 0 HZ1 LYS A 41 -7.237 6.566 -8.648 1.00 2.77 H new ATOM 0 HZ2 LYS A 41 -5.724 7.208 -9.075 1.00 2.77 H new ATOM 0 HZ3 LYS A 41 -6.275 5.777 -9.804 1.00 2.77 H new ATOM 666 N ALA A 42 -1.443 2.901 -4.040 1.00 0.81 N ATOM 667 CA ALA A 42 -0.961 2.946 -2.626 1.00 0.91 C ATOM 668 C ALA A 42 0.575 2.917 -2.589 1.00 0.90 C ATOM 669 O ALA A 42 1.174 3.114 -1.552 1.00 1.36 O ATOM 670 CB ALA A 42 -1.510 1.736 -1.858 1.00 0.95 C ATOM 0 H ALA A 42 -1.900 2.031 -4.312 1.00 0.81 H new ATOM 0 HA ALA A 42 -1.312 3.868 -2.162 1.00 0.91 H new ATOM 0 HB1 ALA A 42 -1.158 1.769 -0.827 1.00 0.95 H new ATOM 0 HB2 ALA A 42 -2.600 1.761 -1.871 1.00 0.95 H new ATOM 0 HB3 ALA A 42 -1.163 0.817 -2.330 1.00 0.95 H new ATOM 676 N ALA A 43 1.216 2.662 -3.700 1.00 0.75 N ATOM 677 CA ALA A 43 2.701 2.616 -3.714 1.00 0.81 C ATOM 678 C ALA A 43 3.249 4.004 -4.035 1.00 0.76 C ATOM 679 O ALA A 43 4.215 4.451 -3.448 1.00 0.71 O ATOM 680 CB ALA A 43 3.149 1.624 -4.778 1.00 0.90 C ATOM 0 H ALA A 43 0.770 2.484 -4.600 1.00 0.75 H new ATOM 0 HA ALA A 43 3.076 2.303 -2.739 1.00 0.81 H new ATOM 0 HB1 ALA A 43 4.238 1.580 -4.799 1.00 0.90 H new ATOM 0 HB2 ALA A 43 2.751 0.636 -4.546 1.00 0.90 H new ATOM 0 HB3 ALA A 43 2.780 1.944 -5.752 1.00 0.90 H new ATOM 686 N SER A 44 2.634 4.689 -4.963 1.00 0.83 N ATOM 687 CA SER A 44 3.105 6.054 -5.328 1.00 0.83 C ATOM 688 C SER A 44 2.749 7.041 -4.211 1.00 0.61 C ATOM 689 O SER A 44 3.361 8.083 -4.080 1.00 0.54 O ATOM 690 CB SER A 44 2.431 6.493 -6.629 1.00 1.03 C ATOM 691 OG SER A 44 1.033 6.251 -6.536 1.00 1.69 O ATOM 0 H SER A 44 1.822 4.359 -5.485 1.00 0.83 H new ATOM 0 HA SER A 44 4.187 6.038 -5.463 1.00 0.83 H new ATOM 0 HB2 SER A 44 2.618 7.552 -6.810 1.00 1.03 H new ATOM 0 HB3 SER A 44 2.852 5.946 -7.473 1.00 1.03 H new ATOM 0 HG SER A 44 0.830 5.362 -6.896 1.00 1.69 H new ATOM 697 N VAL A 45 1.755 6.726 -3.411 1.00 0.62 N ATOM 698 CA VAL A 45 1.356 7.653 -2.311 1.00 0.50 C ATOM 699 C VAL A 45 2.130 7.332 -1.026 1.00 0.51 C ATOM 700 O VAL A 45 2.611 8.226 -0.365 1.00 0.85 O ATOM 701 CB VAL A 45 -0.157 7.546 -2.053 1.00 0.67 C ATOM 702 CG1 VAL A 45 -0.522 6.142 -1.561 1.00 0.83 C ATOM 703 CG2 VAL A 45 -0.577 8.571 -0.990 1.00 0.64 C ATOM 0 H VAL A 45 1.207 5.868 -3.475 1.00 0.62 H new ATOM 0 HA VAL A 45 1.596 8.672 -2.615 1.00 0.50 H new ATOM 0 HB VAL A 45 -0.679 7.744 -2.989 1.00 0.67 H new ATOM 0 HG11 VAL A 45 -1.596 6.086 -1.384 1.00 0.83 H new ATOM 0 HG12 VAL A 45 -0.240 5.407 -2.315 1.00 0.83 H new ATOM 0 HG13 VAL A 45 0.010 5.932 -0.633 1.00 0.83 H new ATOM 0 HG21 VAL A 45 -1.649 8.491 -0.811 1.00 0.64 H new ATOM 0 HG22 VAL A 45 -0.039 8.375 -0.063 1.00 0.64 H new ATOM 0 HG23 VAL A 45 -0.342 9.576 -1.340 1.00 0.64 H new ATOM 713 N ILE A 46 2.232 6.075 -0.654 1.00 0.40 N ATOM 714 CA ILE A 46 2.956 5.723 0.609 1.00 0.54 C ATOM 715 C ILE A 46 4.463 5.911 0.436 1.00 0.49 C ATOM 716 O ILE A 46 5.125 6.477 1.284 1.00 0.65 O ATOM 717 CB ILE A 46 2.703 4.261 0.986 1.00 0.81 C ATOM 718 CG1 ILE A 46 1.188 3.985 1.040 1.00 0.78 C ATOM 719 CG2 ILE A 46 3.367 3.964 2.348 1.00 1.83 C ATOM 720 CD1 ILE A 46 0.556 4.629 2.273 1.00 1.57 C ATOM 0 H ILE A 46 1.847 5.283 -1.168 1.00 0.40 H new ATOM 0 HA ILE A 46 2.584 6.382 1.393 1.00 0.54 H new ATOM 0 HB ILE A 46 3.139 3.605 0.232 1.00 0.81 H new ATOM 0 HG12 ILE A 46 0.712 4.372 0.139 1.00 0.78 H new ATOM 0 HG13 ILE A 46 1.011 2.910 1.057 1.00 0.78 H new ATOM 0 HG21 ILE A 46 3.189 2.924 2.620 1.00 1.83 H new ATOM 0 HG22 ILE A 46 4.440 4.142 2.276 1.00 1.83 H new ATOM 0 HG23 ILE A 46 2.941 4.616 3.110 1.00 1.83 H new ATOM 0 HD11 ILE A 46 -0.513 4.418 2.286 1.00 1.57 H new ATOM 0 HD12 ILE A 46 1.017 4.222 3.173 1.00 1.57 H new ATOM 0 HD13 ILE A 46 0.713 5.707 2.241 1.00 1.57 H new ATOM 732 N ALA A 47 5.014 5.401 -0.636 1.00 0.47 N ATOM 733 CA ALA A 47 6.490 5.502 -0.862 1.00 0.48 C ATOM 734 C ALA A 47 6.976 6.951 -0.668 1.00 0.52 C ATOM 735 O ALA A 47 8.105 7.190 -0.286 1.00 0.69 O ATOM 736 CB ALA A 47 6.804 5.006 -2.264 1.00 0.54 C ATOM 0 H ALA A 47 4.501 4.915 -1.371 1.00 0.47 H new ATOM 0 HA ALA A 47 7.014 4.884 -0.133 1.00 0.48 H new ATOM 0 HB1 ALA A 47 7.877 5.074 -2.442 1.00 0.54 H new ATOM 0 HB2 ALA A 47 6.485 3.968 -2.363 1.00 0.54 H new ATOM 0 HB3 ALA A 47 6.275 5.619 -2.994 1.00 0.54 H new ATOM 742 N LYS A 48 6.110 7.909 -0.871 1.00 0.59 N ATOM 743 CA LYS A 48 6.488 9.336 -0.624 1.00 0.70 C ATOM 744 C LYS A 48 6.140 9.621 0.845 1.00 0.72 C ATOM 745 O LYS A 48 6.863 10.276 1.569 1.00 0.91 O ATOM 746 CB LYS A 48 5.681 10.258 -1.543 1.00 0.75 C ATOM 747 CG LYS A 48 6.557 10.708 -2.714 1.00 1.48 C ATOM 748 CD LYS A 48 5.667 11.165 -3.872 1.00 1.71 C ATOM 749 CE LYS A 48 6.348 12.316 -4.616 1.00 2.33 C ATOM 750 NZ LYS A 48 5.928 13.613 -4.014 1.00 3.10 N ATOM 0 H LYS A 48 5.154 7.766 -1.198 1.00 0.59 H new ATOM 0 HA LYS A 48 7.545 9.510 -0.825 1.00 0.70 H new ATOM 0 HB2 LYS A 48 4.799 9.737 -1.915 1.00 0.75 H new ATOM 0 HB3 LYS A 48 5.327 11.125 -0.986 1.00 0.75 H new ATOM 0 HG2 LYS A 48 7.211 11.522 -2.401 1.00 1.48 H new ATOM 0 HG3 LYS A 48 7.200 9.889 -3.037 1.00 1.48 H new ATOM 0 HD2 LYS A 48 5.485 10.335 -4.554 1.00 1.71 H new ATOM 0 HD3 LYS A 48 4.696 11.486 -3.494 1.00 1.71 H new ATOM 0 HE2 LYS A 48 7.431 12.210 -4.559 1.00 2.33 H new ATOM 0 HE3 LYS A 48 6.081 12.289 -5.672 1.00 2.33 H new ATOM 0 HZ1 LYS A 48 6.390 14.396 -4.519 1.00 3.10 H new ATOM 0 HZ2 LYS A 48 4.896 13.713 -4.091 1.00 3.10 H new ATOM 0 HZ3 LYS A 48 6.205 13.636 -3.012 1.00 3.10 H new ATOM 764 N TYR A 49 5.036 9.066 1.273 1.00 0.64 N ATOM 765 CA TYR A 49 4.560 9.185 2.683 1.00 0.78 C ATOM 766 C TYR A 49 5.653 8.630 3.616 1.00 0.82 C ATOM 767 O TYR A 49 6.488 7.873 3.159 1.00 0.84 O ATOM 768 CB TYR A 49 3.309 8.291 2.777 1.00 1.05 C ATOM 769 CG TYR A 49 2.327 8.778 3.800 1.00 0.85 C ATOM 770 CD1 TYR A 49 2.021 10.135 3.902 1.00 1.84 C ATOM 771 CD2 TYR A 49 1.712 7.853 4.650 1.00 1.62 C ATOM 772 CE1 TYR A 49 1.102 10.570 4.860 1.00 2.14 C ATOM 773 CE2 TYR A 49 0.791 8.287 5.605 1.00 1.60 C ATOM 774 CZ TYR A 49 0.485 9.647 5.712 1.00 1.36 C ATOM 775 OH TYR A 49 -0.425 10.080 6.655 1.00 1.80 O ATOM 0 H TYR A 49 4.421 8.513 0.677 1.00 0.64 H new ATOM 0 HA TYR A 49 4.342 10.215 2.964 1.00 0.78 H new ATOM 0 HB2 TYR A 49 2.822 8.250 1.803 1.00 1.05 H new ATOM 0 HB3 TYR A 49 3.612 7.274 3.025 1.00 1.05 H new ATOM 0 HD1 TYR A 49 2.493 10.848 3.242 1.00 1.84 H new ATOM 0 HD2 TYR A 49 1.950 6.803 4.567 1.00 1.62 H new ATOM 0 HE1 TYR A 49 0.867 11.621 4.943 1.00 2.14 H new ATOM 0 HE2 TYR A 49 0.315 7.573 6.261 1.00 1.60 H new ATOM 0 HH TYR A 49 -0.284 11.033 6.832 1.00 1.80 H new ATOM 785 N PRO A 50 5.630 8.970 4.900 1.00 1.00 N ATOM 786 CA PRO A 50 6.631 8.435 5.836 1.00 1.15 C ATOM 787 C PRO A 50 6.550 6.897 5.881 1.00 1.15 C ATOM 788 O PRO A 50 7.443 6.256 6.396 1.00 1.33 O ATOM 789 CB PRO A 50 6.290 9.058 7.195 1.00 1.40 C ATOM 790 CG PRO A 50 5.179 10.106 6.954 1.00 1.36 C ATOM 791 CD PRO A 50 4.656 9.895 5.526 1.00 1.18 C ATOM 0 HA PRO A 50 7.651 8.679 5.538 1.00 1.15 H new ATOM 0 HB2 PRO A 50 5.952 8.293 7.894 1.00 1.40 H new ATOM 0 HB3 PRO A 50 7.171 9.526 7.635 1.00 1.40 H new ATOM 0 HG2 PRO A 50 4.374 9.987 7.680 1.00 1.36 H new ATOM 0 HG3 PRO A 50 5.570 11.116 7.075 1.00 1.36 H new ATOM 0 HD2 PRO A 50 3.653 9.469 5.531 1.00 1.18 H new ATOM 0 HD3 PRO A 50 4.599 10.838 4.982 1.00 1.18 H new ATOM 799 N HIS A 51 5.494 6.299 5.328 1.00 1.07 N ATOM 800 CA HIS A 51 5.361 4.803 5.303 1.00 1.21 C ATOM 801 C HIS A 51 4.827 4.287 6.662 1.00 1.49 C ATOM 802 O HIS A 51 3.734 4.647 7.051 1.00 2.75 O ATOM 803 CB HIS A 51 6.705 4.134 4.917 1.00 1.50 C ATOM 804 CG HIS A 51 7.347 4.861 3.772 1.00 1.48 C ATOM 805 ND1 HIS A 51 8.468 5.658 3.942 1.00 1.97 N ATOM 806 CD2 HIS A 51 7.052 4.908 2.435 1.00 2.74 C ATOM 807 CE1 HIS A 51 8.804 6.146 2.737 1.00 2.72 C ATOM 808 NE2 HIS A 51 7.975 5.720 1.784 1.00 3.27 N ATOM 0 H HIS A 51 4.719 6.799 4.893 1.00 1.07 H new ATOM 0 HA HIS A 51 4.636 4.529 4.537 1.00 1.21 H new ATOM 0 HB2 HIS A 51 7.376 4.132 5.776 1.00 1.50 H new ATOM 0 HB3 HIS A 51 6.534 3.093 4.644 1.00 1.50 H new ATOM 0 HD1 HIS A 51 8.950 5.841 4.822 1.00 1.97 H new ATOM 0 HD2 HIS A 51 6.230 4.394 1.960 1.00 2.74 H new ATOM 0 HE1 HIS A 51 9.643 6.803 2.561 1.00 2.72 H new ATOM 816 N LYS A 52 5.557 3.429 7.367 1.00 0.94 N ATOM 817 CA LYS A 52 5.087 2.863 8.680 1.00 1.18 C ATOM 818 C LYS A 52 4.321 3.892 9.522 1.00 0.99 C ATOM 819 O LYS A 52 4.675 5.054 9.584 1.00 1.69 O ATOM 820 CB LYS A 52 6.305 2.386 9.476 1.00 1.80 C ATOM 821 CG LYS A 52 7.321 3.528 9.612 1.00 1.80 C ATOM 822 CD LYS A 52 7.220 4.145 11.009 1.00 2.30 C ATOM 823 CE LYS A 52 8.426 5.054 11.255 1.00 3.24 C ATOM 824 NZ LYS A 52 8.289 5.715 12.583 1.00 4.04 N ATOM 0 H LYS A 52 6.476 3.096 7.075 1.00 0.94 H new ATOM 0 HA LYS A 52 4.406 2.041 8.461 1.00 1.18 H new ATOM 0 HB2 LYS A 52 5.994 2.045 10.463 1.00 1.80 H new ATOM 0 HB3 LYS A 52 6.767 1.535 8.976 1.00 1.80 H new ATOM 0 HG2 LYS A 52 8.330 3.152 9.442 1.00 1.80 H new ATOM 0 HG3 LYS A 52 7.132 4.288 8.854 1.00 1.80 H new ATOM 0 HD2 LYS A 52 6.296 4.716 11.100 1.00 2.30 H new ATOM 0 HD3 LYS A 52 7.184 3.359 11.763 1.00 2.30 H new ATOM 0 HE2 LYS A 52 9.347 4.471 11.220 1.00 3.24 H new ATOM 0 HE3 LYS A 52 8.495 5.805 10.468 1.00 3.24 H new ATOM 0 HZ1 LYS A 52 9.109 6.333 12.750 1.00 4.04 H new ATOM 0 HZ2 LYS A 52 7.418 6.283 12.600 1.00 4.04 H new ATOM 0 HZ3 LYS A 52 8.244 4.991 13.328 1.00 4.04 H new ATOM 838 N ILE A 53 3.272 3.454 10.165 1.00 1.42 N ATOM 839 CA ILE A 53 2.458 4.377 11.011 1.00 1.51 C ATOM 840 C ILE A 53 1.920 3.611 12.221 1.00 1.63 C ATOM 841 O ILE A 53 2.141 2.422 12.361 1.00 1.80 O ATOM 842 CB ILE A 53 1.283 4.925 10.195 1.00 1.67 C ATOM 843 CG1 ILE A 53 0.507 3.761 9.573 1.00 2.01 C ATOM 844 CG2 ILE A 53 1.809 5.839 9.085 1.00 1.77 C ATOM 845 CD1 ILE A 53 -0.828 4.271 9.026 1.00 2.45 C ATOM 0 H ILE A 53 2.941 2.489 10.141 1.00 1.42 H new ATOM 0 HA ILE A 53 3.082 5.205 11.346 1.00 1.51 H new ATOM 0 HB ILE A 53 0.623 5.495 10.849 1.00 1.67 H new ATOM 0 HG12 ILE A 53 1.091 3.308 8.772 1.00 2.01 H new ATOM 0 HG13 ILE A 53 0.334 2.986 10.319 1.00 2.01 H new ATOM 0 HG21 ILE A 53 0.971 6.227 8.506 1.00 1.77 H new ATOM 0 HG22 ILE A 53 2.360 6.669 9.528 1.00 1.77 H new ATOM 0 HG23 ILE A 53 2.471 5.272 8.430 1.00 1.77 H new ATOM 0 HD11 ILE A 53 -1.380 3.442 8.583 1.00 2.45 H new ATOM 0 HD12 ILE A 53 -1.412 4.704 9.838 1.00 2.45 H new ATOM 0 HD13 ILE A 53 -0.644 5.031 8.267 1.00 2.45 H new ATOM 857 N LYS A 54 1.216 4.284 13.096 1.00 1.80 N ATOM 858 CA LYS A 54 0.659 3.603 14.301 1.00 2.03 C ATOM 859 C LYS A 54 -0.741 3.069 13.989 1.00 1.93 C ATOM 860 O LYS A 54 -0.950 1.874 13.893 1.00 2.26 O ATOM 861 CB LYS A 54 0.576 4.600 15.459 1.00 2.53 C ATOM 862 CG LYS A 54 1.988 4.954 15.928 1.00 2.68 C ATOM 863 CD LYS A 54 2.555 3.801 16.759 1.00 3.17 C ATOM 864 CE LYS A 54 4.035 4.061 17.050 1.00 3.90 C ATOM 865 NZ LYS A 54 4.851 3.651 15.874 1.00 4.91 N ATOM 0 H LYS A 54 1.003 5.279 13.026 1.00 1.80 H new ATOM 0 HA LYS A 54 1.310 2.774 14.579 1.00 2.03 H new ATOM 0 HB2 LYS A 54 0.050 5.500 15.141 1.00 2.53 H new ATOM 0 HB3 LYS A 54 0.004 4.171 16.282 1.00 2.53 H new ATOM 0 HG2 LYS A 54 2.630 5.147 15.069 1.00 2.68 H new ATOM 0 HG3 LYS A 54 1.967 5.868 16.522 1.00 2.68 H new ATOM 0 HD2 LYS A 54 2.001 3.705 17.693 1.00 3.17 H new ATOM 0 HD3 LYS A 54 2.439 2.860 16.222 1.00 3.17 H new ATOM 0 HE2 LYS A 54 4.194 5.117 17.266 1.00 3.90 H new ATOM 0 HE3 LYS A 54 4.346 3.504 17.934 1.00 3.90 H new ATOM 0 HZ1 LYS A 54 5.784 3.324 16.196 1.00 4.91 H new ATOM 0 HZ2 LYS A 54 4.369 2.880 15.369 1.00 4.91 H new ATOM 0 HZ3 LYS A 54 4.971 4.462 15.235 1.00 4.91 H new ATOM 879 N SER A 55 -1.699 3.947 13.835 1.00 2.01 N ATOM 880 CA SER A 55 -3.091 3.501 13.533 1.00 2.05 C ATOM 881 C SER A 55 -3.271 3.364 12.020 1.00 1.65 C ATOM 882 O SER A 55 -2.358 3.609 11.254 1.00 2.23 O ATOM 883 CB SER A 55 -4.082 4.532 14.073 1.00 2.56 C ATOM 884 OG SER A 55 -5.313 3.889 14.372 1.00 3.81 O ATOM 0 H SER A 55 -1.576 4.957 13.906 1.00 2.01 H new ATOM 0 HA SER A 55 -3.273 2.536 14.006 1.00 2.05 H new ATOM 0 HB2 SER A 55 -3.679 5.006 14.968 1.00 2.56 H new ATOM 0 HB3 SER A 55 -4.240 5.321 13.338 1.00 2.56 H new ATOM 0 HG SER A 55 -5.950 4.547 14.720 1.00 3.81 H new ATOM 890 N GLY A 56 -4.444 2.976 11.588 1.00 1.69 N ATOM 891 CA GLY A 56 -4.695 2.819 10.125 1.00 1.48 C ATOM 892 C GLY A 56 -5.579 3.966 9.630 1.00 1.33 C ATOM 893 O GLY A 56 -6.328 3.819 8.682 1.00 1.66 O ATOM 0 H GLY A 56 -5.240 2.761 12.188 1.00 1.69 H new ATOM 0 HA2 GLY A 56 -3.750 2.814 9.582 1.00 1.48 H new ATOM 0 HA3 GLY A 56 -5.180 1.862 9.929 1.00 1.48 H new ATOM 897 N ALA A 57 -5.494 5.109 10.263 1.00 1.14 N ATOM 898 CA ALA A 57 -6.322 6.274 9.835 1.00 1.16 C ATOM 899 C ALA A 57 -5.562 7.089 8.784 1.00 1.05 C ATOM 900 O ALA A 57 -6.156 7.780 7.977 1.00 1.08 O ATOM 901 CB ALA A 57 -6.621 7.160 11.047 1.00 1.27 C ATOM 0 H ALA A 57 -4.884 5.284 11.061 1.00 1.14 H new ATOM 0 HA ALA A 57 -7.257 5.913 9.406 1.00 1.16 H new ATOM 0 HB1 ALA A 57 -7.226 8.011 10.735 1.00 1.27 H new ATOM 0 HB2 ALA A 57 -7.165 6.583 11.794 1.00 1.27 H new ATOM 0 HB3 ALA A 57 -5.685 7.518 11.476 1.00 1.27 H new ATOM 907 N GLU A 58 -4.253 7.017 8.790 1.00 1.00 N ATOM 908 CA GLU A 58 -3.451 7.785 7.796 1.00 0.97 C ATOM 909 C GLU A 58 -3.722 7.243 6.389 1.00 0.88 C ATOM 910 O GLU A 58 -3.789 7.986 5.428 1.00 0.87 O ATOM 911 CB GLU A 58 -1.963 7.639 8.123 1.00 1.08 C ATOM 912 CG GLU A 58 -1.508 8.825 8.976 1.00 1.83 C ATOM 913 CD GLU A 58 -1.634 8.466 10.458 1.00 2.36 C ATOM 914 OE1 GLU A 58 -0.720 7.847 10.977 1.00 2.83 O ATOM 915 OE2 GLU A 58 -2.643 8.815 11.047 1.00 3.69 O ATOM 0 H GLU A 58 -3.707 6.457 9.444 1.00 1.00 H new ATOM 0 HA GLU A 58 -3.732 8.837 7.837 1.00 0.97 H new ATOM 0 HB2 GLU A 58 -1.787 6.705 8.657 1.00 1.08 H new ATOM 0 HB3 GLU A 58 -1.380 7.595 7.203 1.00 1.08 H new ATOM 0 HG2 GLU A 58 -0.475 9.082 8.740 1.00 1.83 H new ATOM 0 HG3 GLU A 58 -2.114 9.702 8.751 1.00 1.83 H new ATOM 922 N ALA A 59 -3.883 5.950 6.261 1.00 0.90 N ATOM 923 CA ALA A 59 -4.153 5.353 4.919 1.00 0.90 C ATOM 924 C ALA A 59 -5.438 5.949 4.324 1.00 0.92 C ATOM 925 O ALA A 59 -5.658 5.892 3.129 1.00 0.97 O ATOM 926 CB ALA A 59 -4.317 3.838 5.062 1.00 1.12 C ATOM 0 H ALA A 59 -3.839 5.281 7.030 1.00 0.90 H new ATOM 0 HA ALA A 59 -3.317 5.575 4.256 1.00 0.90 H new ATOM 0 HB1 ALA A 59 -4.514 3.399 4.084 1.00 1.12 H new ATOM 0 HB2 ALA A 59 -3.403 3.410 5.474 1.00 1.12 H new ATOM 0 HB3 ALA A 59 -5.151 3.624 5.730 1.00 1.12 H new ATOM 932 N LYS A 60 -6.289 6.516 5.149 1.00 1.06 N ATOM 933 CA LYS A 60 -7.557 7.108 4.631 1.00 1.21 C ATOM 934 C LYS A 60 -7.315 8.545 4.158 1.00 1.14 C ATOM 935 O LYS A 60 -7.769 8.935 3.098 1.00 1.24 O ATOM 936 CB LYS A 60 -8.610 7.111 5.741 1.00 1.43 C ATOM 937 CG LYS A 60 -9.299 5.746 5.797 1.00 1.46 C ATOM 938 CD LYS A 60 -10.294 5.722 6.959 1.00 1.78 C ATOM 939 CE LYS A 60 -11.620 6.336 6.507 1.00 2.76 C ATOM 940 NZ LYS A 60 -12.505 5.265 5.968 1.00 3.24 N ATOM 0 H LYS A 60 -6.157 6.592 6.157 1.00 1.06 H new ATOM 0 HA LYS A 60 -7.909 6.510 3.790 1.00 1.21 H new ATOM 0 HB2 LYS A 60 -8.142 7.333 6.700 1.00 1.43 H new ATOM 0 HB3 LYS A 60 -9.346 7.894 5.556 1.00 1.43 H new ATOM 0 HG2 LYS A 60 -9.816 5.549 4.858 1.00 1.46 H new ATOM 0 HG3 LYS A 60 -8.557 4.958 5.924 1.00 1.46 H new ATOM 0 HD2 LYS A 60 -10.451 4.697 7.296 1.00 1.78 H new ATOM 0 HD3 LYS A 60 -9.893 6.278 7.806 1.00 1.78 H new ATOM 0 HE2 LYS A 60 -12.106 6.837 7.345 1.00 2.76 H new ATOM 0 HE3 LYS A 60 -11.441 7.093 5.744 1.00 2.76 H new ATOM 0 HZ1 LYS A 60 -13.407 5.682 5.660 1.00 3.24 H new ATOM 0 HZ2 LYS A 60 -12.041 4.807 5.158 1.00 3.24 H new ATOM 0 HZ3 LYS A 60 -12.685 4.558 6.709 1.00 3.24 H new ATOM 954 N LYS A 61 -6.608 9.342 4.930 1.00 1.09 N ATOM 955 CA LYS A 61 -6.351 10.759 4.510 1.00 1.14 C ATOM 956 C LYS A 61 -5.638 10.784 3.151 1.00 1.05 C ATOM 957 O LYS A 61 -5.672 11.774 2.445 1.00 1.17 O ATOM 958 CB LYS A 61 -5.498 11.483 5.567 1.00 1.19 C ATOM 959 CG LYS A 61 -4.109 10.842 5.684 1.00 1.15 C ATOM 960 CD LYS A 61 -3.149 11.829 6.353 1.00 1.54 C ATOM 961 CE LYS A 61 -2.451 12.668 5.280 1.00 2.06 C ATOM 962 NZ LYS A 61 -1.843 13.873 5.911 1.00 2.70 N ATOM 0 H LYS A 61 -6.201 9.074 5.826 1.00 1.09 H new ATOM 0 HA LYS A 61 -7.307 11.275 4.418 1.00 1.14 H new ATOM 0 HB2 LYS A 61 -5.396 12.535 5.299 1.00 1.19 H new ATOM 0 HB3 LYS A 61 -6.002 11.447 6.533 1.00 1.19 H new ATOM 0 HG2 LYS A 61 -4.168 9.923 6.267 1.00 1.15 H new ATOM 0 HG3 LYS A 61 -3.738 10.569 4.696 1.00 1.15 H new ATOM 0 HD2 LYS A 61 -3.696 12.477 7.038 1.00 1.54 H new ATOM 0 HD3 LYS A 61 -2.410 11.289 6.946 1.00 1.54 H new ATOM 0 HE2 LYS A 61 -1.682 12.077 4.784 1.00 2.06 H new ATOM 0 HE3 LYS A 61 -3.167 12.967 4.514 1.00 2.06 H new ATOM 0 HZ1 LYS A 61 -1.368 14.444 5.183 1.00 2.70 H new ATOM 0 HZ2 LYS A 61 -2.587 14.440 6.365 1.00 2.70 H new ATOM 0 HZ3 LYS A 61 -1.148 13.577 6.626 1.00 2.70 H new ATOM 976 N LEU A 62 -4.993 9.699 2.778 1.00 0.99 N ATOM 977 CA LEU A 62 -4.278 9.650 1.464 1.00 1.01 C ATOM 978 C LEU A 62 -5.237 10.087 0.329 1.00 1.40 C ATOM 979 O LEU A 62 -6.438 10.023 0.499 1.00 2.29 O ATOM 980 CB LEU A 62 -3.786 8.215 1.209 1.00 1.32 C ATOM 981 CG LEU A 62 -2.881 7.740 2.363 1.00 1.42 C ATOM 982 CD1 LEU A 62 -2.306 6.363 2.025 1.00 1.82 C ATOM 983 CD2 LEU A 62 -1.719 8.721 2.581 1.00 1.28 C ATOM 0 H LEU A 62 -4.933 8.844 3.331 1.00 0.99 H new ATOM 0 HA LEU A 62 -3.425 10.328 1.487 1.00 1.01 H new ATOM 0 HB2 LEU A 62 -4.639 7.544 1.109 1.00 1.32 H new ATOM 0 HB3 LEU A 62 -3.237 8.175 0.268 1.00 1.32 H new ATOM 0 HG LEU A 62 -3.480 7.689 3.272 1.00 1.42 H new ATOM 0 HD11 LEU A 62 -1.666 6.026 2.840 1.00 1.82 H new ATOM 0 HD12 LEU A 62 -3.121 5.653 1.886 1.00 1.82 H new ATOM 0 HD13 LEU A 62 -1.721 6.428 1.108 1.00 1.82 H new ATOM 0 HD21 LEU A 62 -1.093 8.367 3.400 1.00 1.28 H new ATOM 0 HD22 LEU A 62 -1.123 8.787 1.671 1.00 1.28 H new ATOM 0 HD23 LEU A 62 -2.116 9.706 2.827 1.00 1.28 H new ATOM 995 N PRO A 63 -4.691 10.540 -0.790 1.00 1.30 N ATOM 996 CA PRO A 63 -5.516 11.003 -1.926 1.00 1.73 C ATOM 997 C PRO A 63 -6.539 9.941 -2.346 1.00 1.91 C ATOM 998 O PRO A 63 -7.732 10.147 -2.220 1.00 3.46 O ATOM 999 CB PRO A 63 -4.517 11.282 -3.057 1.00 2.20 C ATOM 1000 CG PRO A 63 -3.092 11.103 -2.479 1.00 2.66 C ATOM 1001 CD PRO A 63 -3.234 10.623 -1.027 1.00 1.87 C ATOM 0 HA PRO A 63 -6.098 11.887 -1.666 1.00 1.73 H new ATOM 0 HB2 PRO A 63 -4.681 10.598 -3.890 1.00 2.20 H new ATOM 0 HB3 PRO A 63 -4.649 12.293 -3.444 1.00 2.20 H new ATOM 0 HG2 PRO A 63 -2.529 10.379 -3.068 1.00 2.66 H new ATOM 0 HG3 PRO A 63 -2.542 12.043 -2.519 1.00 2.66 H new ATOM 0 HD2 PRO A 63 -2.755 9.654 -0.883 1.00 1.87 H new ATOM 0 HD3 PRO A 63 -2.761 11.318 -0.334 1.00 1.87 H new ATOM 1009 N GLY A 64 -6.091 8.816 -2.851 1.00 1.66 N ATOM 1010 CA GLY A 64 -7.059 7.764 -3.280 1.00 2.36 C ATOM 1011 C GLY A 64 -6.338 6.446 -3.571 1.00 1.99 C ATOM 1012 O GLY A 64 -5.433 6.382 -4.381 1.00 2.41 O ATOM 0 H GLY A 64 -5.106 8.585 -2.983 1.00 1.66 H new ATOM 0 HA2 GLY A 64 -7.805 7.611 -2.500 1.00 2.36 H new ATOM 0 HA3 GLY A 64 -7.592 8.096 -4.171 1.00 2.36 H new ATOM 1016 N VAL A 65 -6.756 5.394 -2.920 1.00 2.44 N ATOM 1017 CA VAL A 65 -6.139 4.055 -3.144 1.00 2.77 C ATOM 1018 C VAL A 65 -7.226 2.992 -2.934 1.00 3.60 C ATOM 1019 O VAL A 65 -7.728 2.410 -3.878 1.00 5.66 O ATOM 1020 CB VAL A 65 -4.978 3.841 -2.150 1.00 2.61 C ATOM 1021 CG1 VAL A 65 -4.419 2.415 -2.262 1.00 2.70 C ATOM 1022 CG2 VAL A 65 -3.847 4.825 -2.461 1.00 2.50 C ATOM 0 H VAL A 65 -7.510 5.406 -2.233 1.00 2.44 H new ATOM 0 HA VAL A 65 -5.738 3.983 -4.155 1.00 2.77 H new ATOM 0 HB VAL A 65 -5.362 4.002 -1.143 1.00 2.61 H new ATOM 0 HG11 VAL A 65 -3.602 2.288 -1.552 1.00 2.70 H new ATOM 0 HG12 VAL A 65 -5.208 1.696 -2.040 1.00 2.70 H new ATOM 0 HG13 VAL A 65 -4.050 2.247 -3.274 1.00 2.70 H new ATOM 0 HG21 VAL A 65 -3.028 4.672 -1.758 1.00 2.50 H new ATOM 0 HG22 VAL A 65 -3.489 4.658 -3.477 1.00 2.50 H new ATOM 0 HG23 VAL A 65 -4.218 5.846 -2.370 1.00 2.50 H new ATOM 1032 N GLY A 66 -7.588 2.742 -1.702 1.00 2.34 N ATOM 1033 CA GLY A 66 -8.639 1.723 -1.414 1.00 3.28 C ATOM 1034 C GLY A 66 -8.690 1.454 0.092 1.00 2.03 C ATOM 1035 O GLY A 66 -7.831 1.890 0.836 1.00 2.63 O ATOM 0 H GLY A 66 -7.198 3.203 -0.880 1.00 2.34 H new ATOM 0 HA2 GLY A 66 -9.609 2.076 -1.764 1.00 3.28 H new ATOM 0 HA3 GLY A 66 -8.423 0.800 -1.952 1.00 3.28 H new ATOM 1039 N THR A 67 -9.688 0.738 0.544 1.00 1.67 N ATOM 1040 CA THR A 67 -9.801 0.436 2.001 1.00 1.78 C ATOM 1041 C THR A 67 -9.257 -0.968 2.274 1.00 1.95 C ATOM 1042 O THR A 67 -8.693 -1.231 3.320 1.00 3.30 O ATOM 1043 CB THR A 67 -11.269 0.505 2.426 1.00 2.85 C ATOM 1044 OG1 THR A 67 -11.913 1.561 1.726 1.00 3.06 O ATOM 1045 CG2 THR A 67 -11.355 0.761 3.931 1.00 4.32 C ATOM 0 H THR A 67 -10.431 0.349 -0.036 1.00 1.67 H new ATOM 0 HA THR A 67 -9.225 1.167 2.568 1.00 1.78 H new ATOM 0 HB THR A 67 -11.760 -0.440 2.192 1.00 2.85 H new ATOM 0 HG1 THR A 67 -12.854 1.606 1.995 1.00 3.06 H new ATOM 0 HG21 THR A 67 -12.401 0.810 4.233 1.00 4.32 H new ATOM 0 HG22 THR A 67 -10.860 -0.049 4.467 1.00 4.32 H new ATOM 0 HG23 THR A 67 -10.865 1.705 4.168 1.00 4.32 H new ATOM 1053 N LYS A 68 -9.424 -1.868 1.340 1.00 1.34 N ATOM 1054 CA LYS A 68 -8.921 -3.260 1.533 1.00 1.49 C ATOM 1055 C LYS A 68 -7.388 -3.255 1.540 1.00 1.25 C ATOM 1056 O LYS A 68 -6.762 -4.108 2.142 1.00 1.29 O ATOM 1057 CB LYS A 68 -9.433 -4.146 0.386 1.00 1.97 C ATOM 1058 CG LYS A 68 -10.081 -5.412 0.955 1.00 2.83 C ATOM 1059 CD LYS A 68 -11.149 -5.920 -0.017 1.00 2.70 C ATOM 1060 CE LYS A 68 -12.435 -5.112 0.169 1.00 3.21 C ATOM 1061 NZ LYS A 68 -13.282 -5.241 -1.051 1.00 3.91 N ATOM 0 H LYS A 68 -9.889 -1.698 0.448 1.00 1.34 H new ATOM 0 HA LYS A 68 -9.281 -3.652 2.484 1.00 1.49 H new ATOM 0 HB2 LYS A 68 -10.156 -3.595 -0.215 1.00 1.97 H new ATOM 0 HB3 LYS A 68 -8.608 -4.414 -0.274 1.00 1.97 H new ATOM 0 HG2 LYS A 68 -9.324 -6.180 1.115 1.00 2.83 H new ATOM 0 HG3 LYS A 68 -10.529 -5.199 1.926 1.00 2.83 H new ATOM 0 HD2 LYS A 68 -10.795 -5.828 -1.044 1.00 2.70 H new ATOM 0 HD3 LYS A 68 -11.343 -6.978 0.160 1.00 2.70 H new ATOM 0 HE2 LYS A 68 -12.979 -5.470 1.043 1.00 3.21 H new ATOM 0 HE3 LYS A 68 -12.196 -4.064 0.350 1.00 3.21 H new ATOM 0 HZ1 LYS A 68 -14.157 -4.692 -0.926 1.00 3.91 H new ATOM 0 HZ2 LYS A 68 -12.761 -4.879 -1.875 1.00 3.91 H new ATOM 0 HZ3 LYS A 68 -13.520 -6.242 -1.204 1.00 3.91 H new ATOM 1075 N ILE A 69 -6.782 -2.305 0.871 1.00 1.09 N ATOM 1076 CA ILE A 69 -5.290 -2.244 0.830 1.00 0.87 C ATOM 1077 C ILE A 69 -4.757 -1.667 2.142 1.00 0.79 C ATOM 1078 O ILE A 69 -3.657 -1.978 2.560 1.00 0.74 O ATOM 1079 CB ILE A 69 -4.847 -1.359 -0.334 1.00 0.79 C ATOM 1080 CG1 ILE A 69 -5.502 -1.862 -1.625 1.00 0.96 C ATOM 1081 CG2 ILE A 69 -3.322 -1.420 -0.471 1.00 0.79 C ATOM 1082 CD1 ILE A 69 -5.112 -0.962 -2.801 1.00 1.66 C ATOM 0 H ILE A 69 -7.258 -1.568 0.351 1.00 1.09 H new ATOM 0 HA ILE A 69 -4.894 -3.250 0.694 1.00 0.87 H new ATOM 0 HB ILE A 69 -5.149 -0.328 -0.149 1.00 0.79 H new ATOM 0 HG12 ILE A 69 -5.191 -2.888 -1.824 1.00 0.96 H new ATOM 0 HG13 ILE A 69 -6.586 -1.874 -1.511 1.00 0.96 H new ATOM 0 HG21 ILE A 69 -3.006 -0.789 -1.301 1.00 0.79 H new ATOM 0 HG22 ILE A 69 -2.859 -1.066 0.450 1.00 0.79 H new ATOM 0 HG23 ILE A 69 -3.014 -2.449 -0.660 1.00 0.79 H new ATOM 0 HD11 ILE A 69 -5.583 -1.330 -3.712 1.00 1.66 H new ATOM 0 HD12 ILE A 69 -5.446 0.057 -2.605 1.00 1.66 H new ATOM 0 HD13 ILE A 69 -4.029 -0.972 -2.923 1.00 1.66 H new ATOM 1094 N ALA A 70 -5.528 -0.834 2.798 1.00 0.83 N ATOM 1095 CA ALA A 70 -5.065 -0.244 4.088 1.00 0.82 C ATOM 1096 C ALA A 70 -4.882 -1.366 5.113 1.00 0.86 C ATOM 1097 O ALA A 70 -4.051 -1.280 5.998 1.00 0.87 O ATOM 1098 CB ALA A 70 -6.101 0.759 4.599 1.00 0.90 C ATOM 0 H ALA A 70 -6.456 -0.539 2.495 1.00 0.83 H new ATOM 0 HA ALA A 70 -4.117 0.272 3.936 1.00 0.82 H new ATOM 0 HB1 ALA A 70 -5.759 1.187 5.541 1.00 0.90 H new ATOM 0 HB2 ALA A 70 -6.231 1.554 3.865 1.00 0.90 H new ATOM 0 HB3 ALA A 70 -7.053 0.251 4.756 1.00 0.90 H new ATOM 1104 N GLU A 71 -5.646 -2.424 4.988 1.00 0.94 N ATOM 1105 CA GLU A 71 -5.516 -3.564 5.940 1.00 1.03 C ATOM 1106 C GLU A 71 -4.132 -4.195 5.774 1.00 0.96 C ATOM 1107 O GLU A 71 -3.552 -4.694 6.717 1.00 0.97 O ATOM 1108 CB GLU A 71 -6.594 -4.607 5.639 1.00 1.17 C ATOM 1109 CG GLU A 71 -6.829 -5.472 6.880 1.00 2.09 C ATOM 1110 CD GLU A 71 -7.319 -6.857 6.451 1.00 2.69 C ATOM 1111 OE1 GLU A 71 -8.336 -6.922 5.781 1.00 2.92 O ATOM 1112 OE2 GLU A 71 -6.669 -7.828 6.801 1.00 4.05 O ATOM 0 H GLU A 71 -6.355 -2.545 4.265 1.00 0.94 H new ATOM 0 HA GLU A 71 -5.638 -3.207 6.963 1.00 1.03 H new ATOM 0 HB2 GLU A 71 -7.521 -4.113 5.346 1.00 1.17 H new ATOM 0 HB3 GLU A 71 -6.287 -5.232 4.800 1.00 1.17 H new ATOM 0 HG2 GLU A 71 -5.906 -5.562 7.453 1.00 2.09 H new ATOM 0 HG3 GLU A 71 -7.564 -5.000 7.532 1.00 2.09 H new ATOM 1119 N LYS A 72 -3.602 -4.167 4.576 1.00 0.95 N ATOM 1120 CA LYS A 72 -2.250 -4.753 4.333 1.00 0.94 C ATOM 1121 C LYS A 72 -1.199 -3.885 5.026 1.00 0.91 C ATOM 1122 O LYS A 72 -0.272 -4.386 5.640 1.00 0.99 O ATOM 1123 CB LYS A 72 -1.972 -4.792 2.828 1.00 0.99 C ATOM 1124 CG LYS A 72 -2.927 -5.781 2.158 1.00 1.22 C ATOM 1125 CD LYS A 72 -2.371 -7.200 2.293 1.00 1.92 C ATOM 1126 CE LYS A 72 -3.068 -8.119 1.288 1.00 1.98 C ATOM 1127 NZ LYS A 72 -2.261 -9.360 1.108 1.00 2.62 N ATOM 0 H LYS A 72 -4.050 -3.762 3.754 1.00 0.95 H new ATOM 0 HA LYS A 72 -2.211 -5.767 4.731 1.00 0.94 H new ATOM 0 HB2 LYS A 72 -2.100 -3.799 2.398 1.00 0.99 H new ATOM 0 HB3 LYS A 72 -0.939 -5.088 2.646 1.00 0.99 H new ATOM 0 HG2 LYS A 72 -3.913 -5.720 2.619 1.00 1.22 H new ATOM 0 HG3 LYS A 72 -3.051 -5.526 1.105 1.00 1.22 H new ATOM 0 HD2 LYS A 72 -1.296 -7.199 2.116 1.00 1.92 H new ATOM 0 HD3 LYS A 72 -2.527 -7.568 3.307 1.00 1.92 H new ATOM 0 HE2 LYS A 72 -4.068 -8.371 1.641 1.00 1.98 H new ATOM 0 HE3 LYS A 72 -3.187 -7.608 0.333 1.00 1.98 H new ATOM 0 HZ1 LYS A 72 -2.734 -9.986 0.425 1.00 2.62 H new ATOM 0 HZ2 LYS A 72 -1.316 -9.111 0.753 1.00 2.62 H new ATOM 0 HZ3 LYS A 72 -2.170 -9.850 2.021 1.00 2.62 H new ATOM 1141 N ILE A 73 -1.346 -2.585 4.941 1.00 0.85 N ATOM 1142 CA ILE A 73 -0.370 -1.675 5.606 1.00 0.86 C ATOM 1143 C ILE A 73 -0.443 -1.892 7.120 1.00 0.81 C ATOM 1144 O ILE A 73 0.526 -1.701 7.830 1.00 0.93 O ATOM 1145 CB ILE A 73 -0.693 -0.221 5.253 1.00 0.87 C ATOM 1146 CG1 ILE A 73 -0.666 -0.067 3.725 1.00 1.10 C ATOM 1147 CG2 ILE A 73 0.354 0.705 5.884 1.00 0.95 C ATOM 1148 CD1 ILE A 73 -1.032 1.366 3.331 1.00 1.45 C ATOM 0 H ILE A 73 -2.101 -2.118 4.439 1.00 0.85 H new ATOM 0 HA ILE A 73 0.640 -1.894 5.261 1.00 0.86 H new ATOM 0 HB ILE A 73 -1.679 0.045 5.635 1.00 0.87 H new ATOM 0 HG12 ILE A 73 0.325 -0.314 3.345 1.00 1.10 H new ATOM 0 HG13 ILE A 73 -1.366 -0.767 3.269 1.00 1.10 H new ATOM 0 HG21 ILE A 73 0.123 1.740 5.632 1.00 0.95 H new ATOM 0 HG22 ILE A 73 0.341 0.584 6.967 1.00 0.95 H new ATOM 0 HG23 ILE A 73 1.343 0.450 5.502 1.00 0.95 H new ATOM 0 HD11 ILE A 73 -1.009 1.462 2.245 1.00 1.45 H new ATOM 0 HD12 ILE A 73 -2.033 1.599 3.695 1.00 1.45 H new ATOM 0 HD13 ILE A 73 -0.315 2.059 3.772 1.00 1.45 H new ATOM 1160 N ASP A 74 -1.578 -2.315 7.615 1.00 0.77 N ATOM 1161 CA ASP A 74 -1.712 -2.578 9.075 1.00 0.81 C ATOM 1162 C ASP A 74 -1.203 -3.994 9.381 1.00 0.88 C ATOM 1163 O ASP A 74 -0.842 -4.301 10.499 1.00 1.00 O ATOM 1164 CB ASP A 74 -3.183 -2.465 9.483 1.00 0.81 C ATOM 1165 CG ASP A 74 -3.629 -1.005 9.389 1.00 1.67 C ATOM 1166 OD1 ASP A 74 -3.332 -0.378 8.385 1.00 3.07 O ATOM 1167 OD2 ASP A 74 -4.261 -0.538 10.323 1.00 2.28 O ATOM 0 H ASP A 74 -2.420 -2.490 7.066 1.00 0.77 H new ATOM 0 HA ASP A 74 -1.126 -1.848 9.634 1.00 0.81 H new ATOM 0 HB2 ASP A 74 -3.800 -3.087 8.834 1.00 0.81 H new ATOM 0 HB3 ASP A 74 -3.318 -2.833 10.500 1.00 0.81 H new ATOM 1172 N GLU A 75 -1.175 -4.860 8.391 1.00 0.89 N ATOM 1173 CA GLU A 75 -0.696 -6.256 8.613 1.00 1.02 C ATOM 1174 C GLU A 75 0.776 -6.243 9.033 1.00 1.20 C ATOM 1175 O GLU A 75 1.161 -6.915 9.972 1.00 1.38 O ATOM 1176 CB GLU A 75 -0.845 -7.055 7.316 1.00 1.07 C ATOM 1177 CG GLU A 75 -0.868 -8.550 7.638 1.00 1.53 C ATOM 1178 CD GLU A 75 -1.031 -9.348 6.343 1.00 1.93 C ATOM 1179 OE1 GLU A 75 -0.267 -9.109 5.422 1.00 3.19 O ATOM 1180 OE2 GLU A 75 -1.917 -10.186 6.294 1.00 2.45 O ATOM 0 H GLU A 75 -1.466 -4.653 7.436 1.00 0.89 H new ATOM 0 HA GLU A 75 -1.290 -6.717 9.402 1.00 1.02 H new ATOM 0 HB2 GLU A 75 -1.763 -6.768 6.803 1.00 1.07 H new ATOM 0 HB3 GLU A 75 -0.019 -6.830 6.641 1.00 1.07 H new ATOM 0 HG2 GLU A 75 0.054 -8.839 8.142 1.00 1.53 H new ATOM 0 HG3 GLU A 75 -1.688 -8.773 8.321 1.00 1.53 H new ATOM 1187 N PHE A 76 1.600 -5.477 8.357 1.00 1.24 N ATOM 1188 CA PHE A 76 3.054 -5.425 8.746 1.00 1.49 C ATOM 1189 C PHE A 76 3.180 -4.517 9.965 1.00 1.32 C ATOM 1190 O PHE A 76 4.024 -4.710 10.819 1.00 1.52 O ATOM 1191 CB PHE A 76 3.980 -4.855 7.628 1.00 1.74 C ATOM 1192 CG PHE A 76 3.263 -4.643 6.315 1.00 1.47 C ATOM 1193 CD1 PHE A 76 2.614 -5.704 5.679 1.00 2.53 C ATOM 1194 CD2 PHE A 76 3.251 -3.368 5.738 1.00 2.00 C ATOM 1195 CE1 PHE A 76 1.952 -5.491 4.466 1.00 2.55 C ATOM 1196 CE2 PHE A 76 2.590 -3.154 4.527 1.00 2.26 C ATOM 1197 CZ PHE A 76 1.939 -4.215 3.890 1.00 1.84 C ATOM 0 H PHE A 76 1.338 -4.892 7.564 1.00 1.24 H new ATOM 0 HA PHE A 76 3.374 -6.449 8.940 1.00 1.49 H new ATOM 0 HB2 PHE A 76 4.402 -3.907 7.962 1.00 1.74 H new ATOM 0 HB3 PHE A 76 4.815 -5.538 7.473 1.00 1.74 H new ATOM 0 HD1 PHE A 76 2.624 -6.688 6.124 1.00 2.53 H new ATOM 0 HD2 PHE A 76 3.754 -2.549 6.230 1.00 2.00 H new ATOM 0 HE1 PHE A 76 1.451 -6.311 3.973 1.00 2.55 H new ATOM 0 HE2 PHE A 76 2.581 -2.170 4.083 1.00 2.26 H new ATOM 0 HZ PHE A 76 1.426 -4.050 2.954 1.00 1.84 H new ATOM 1207 N LEU A 77 2.359 -3.506 10.022 1.00 1.10 N ATOM 1208 CA LEU A 77 2.420 -2.539 11.145 1.00 1.18 C ATOM 1209 C LEU A 77 1.492 -2.977 12.289 1.00 1.31 C ATOM 1210 O LEU A 77 1.198 -2.203 13.182 1.00 1.64 O ATOM 1211 CB LEU A 77 1.991 -1.165 10.612 1.00 1.18 C ATOM 1212 CG LEU A 77 3.126 -0.527 9.785 1.00 1.12 C ATOM 1213 CD1 LEU A 77 4.345 -0.304 10.676 1.00 2.46 C ATOM 1214 CD2 LEU A 77 3.532 -1.429 8.612 1.00 2.23 C ATOM 0 H LEU A 77 1.639 -3.309 9.327 1.00 1.10 H new ATOM 0 HA LEU A 77 3.435 -2.493 11.540 1.00 1.18 H new ATOM 0 HB2 LEU A 77 1.099 -1.270 9.995 1.00 1.18 H new ATOM 0 HB3 LEU A 77 1.728 -0.512 11.444 1.00 1.18 H new ATOM 0 HG LEU A 77 2.763 0.422 9.391 1.00 1.12 H new ATOM 0 HD11 LEU A 77 5.146 0.147 10.090 1.00 2.46 H new ATOM 0 HD12 LEU A 77 4.078 0.360 11.498 1.00 2.46 H new ATOM 0 HD13 LEU A 77 4.682 -1.260 11.077 1.00 2.46 H new ATOM 0 HD21 LEU A 77 4.334 -0.953 8.047 1.00 2.23 H new ATOM 0 HD22 LEU A 77 3.878 -2.389 8.994 1.00 2.23 H new ATOM 0 HD23 LEU A 77 2.673 -1.586 7.960 1.00 2.23 H new ATOM 1226 N ALA A 78 1.036 -4.210 12.279 1.00 1.26 N ATOM 1227 CA ALA A 78 0.137 -4.692 13.371 1.00 1.44 C ATOM 1228 C ALA A 78 0.972 -5.312 14.499 1.00 1.87 C ATOM 1229 O ALA A 78 0.515 -5.428 15.621 1.00 2.24 O ATOM 1230 CB ALA A 78 -0.821 -5.747 12.816 1.00 1.41 C ATOM 0 H ALA A 78 1.250 -4.901 11.560 1.00 1.26 H new ATOM 0 HA ALA A 78 -0.431 -3.848 13.763 1.00 1.44 H new ATOM 0 HB1 ALA A 78 -1.477 -6.098 13.613 1.00 1.41 H new ATOM 0 HB2 ALA A 78 -1.422 -5.310 12.018 1.00 1.41 H new ATOM 0 HB3 ALA A 78 -0.249 -6.586 12.421 1.00 1.41 H new