USER MOD reduce.3.24.130724 H: found=0, std=0, add=511, rem=0, adj=13 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 -95:sc= -2.62 USER MOD Set 1.2: A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 39 TYR OH : rot 30:sc= -3.51 USER MOD Set 2.2: A 72 LYS NZ :NH3+ 163:sc= 0.989 (180deg=0.28) USER MOD Single : A 16 THR OG1 : rot -160:sc= -2.37! USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -0.139 X(o=-0.14,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0.39) USER MOD Single : A 34 HIS : no HE2:sc= -8.16 K(o=-8.2,f=-14!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 TYR OH : rot 141:sc= 0.00461 USER MOD Single : A 37 ASN : amide:sc= -0.228 X(o=-0.23,f=-0.0057) 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+ -155:sc= 0 (180deg=-0.0118) USER MOD Single : A 51 HIS : no HE2:sc= -7.12! C(o=-7.1!,f=-8!) USER MOD Single : A 52 LYS NZ :NH3+ 138:sc= -0.026 (180deg=-0.442) 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 -30:sc=-0.00903! USER MOD Single : A 68 LYS NZ :NH3+ -149:sc= 0 (180deg=-0.0332) USER MOD ----------------------------------------------------------------- ATOM 202 N GLY A 13 7.647 -1.401 8.594 1.00 2.78 N ATOM 203 CA GLY A 13 7.843 -1.270 7.119 1.00 2.62 C ATOM 204 C GLY A 13 6.962 -2.285 6.387 1.00 2.76 C ATOM 205 O GLY A 13 6.264 -3.069 7.001 1.00 3.60 O ATOM 0 HA2 GLY A 13 7.593 -0.259 6.798 1.00 2.62 H new ATOM 0 HA3 GLY A 13 8.890 -1.434 6.866 1.00 2.62 H new ATOM 209 N GLY A 14 6.991 -2.271 5.077 1.00 2.42 N ATOM 210 CA GLY A 14 6.156 -3.228 4.293 1.00 2.65 C ATOM 211 C GLY A 14 5.137 -2.465 3.435 1.00 2.02 C ATOM 212 O GLY A 14 4.527 -3.027 2.548 1.00 2.06 O ATOM 0 H GLY A 14 7.559 -1.635 4.517 1.00 2.42 H new ATOM 0 HA2 GLY A 14 6.794 -3.840 3.655 1.00 2.65 H new ATOM 0 HA3 GLY A 14 5.637 -3.907 4.969 1.00 2.65 H new ATOM 216 N ILE A 15 4.937 -1.196 3.696 1.00 1.68 N ATOM 217 CA ILE A 15 3.953 -0.407 2.905 1.00 1.13 C ATOM 218 C ILE A 15 4.394 -0.284 1.446 1.00 0.81 C ATOM 219 O ILE A 15 3.811 -0.887 0.570 1.00 0.90 O ATOM 220 CB ILE A 15 3.838 0.997 3.487 1.00 0.75 C ATOM 221 CG1 ILE A 15 3.489 0.939 4.969 1.00 1.18 C ATOM 222 CG2 ILE A 15 2.750 1.760 2.747 1.00 0.74 C ATOM 223 CD1 ILE A 15 3.517 2.360 5.521 1.00 1.14 C ATOM 0 H ILE A 15 5.418 -0.674 4.428 1.00 1.68 H new ATOM 0 HA ILE A 15 2.995 -0.924 2.950 1.00 1.13 H new ATOM 0 HB ILE A 15 4.797 1.502 3.372 1.00 0.75 H new ATOM 0 HG12 ILE A 15 2.503 0.496 5.110 1.00 1.18 H new ATOM 0 HG13 ILE A 15 4.201 0.310 5.503 1.00 1.18 H new ATOM 0 HG21 ILE A 15 2.665 2.765 3.161 1.00 0.74 H new ATOM 0 HG22 ILE A 15 3.005 1.823 1.689 1.00 0.74 H new ATOM 0 HG23 ILE A 15 1.799 1.239 2.860 1.00 0.74 H new ATOM 0 HD11 ILE A 15 3.270 2.343 6.582 1.00 1.14 H new ATOM 0 HD12 ILE A 15 4.513 2.783 5.387 1.00 1.14 H new ATOM 0 HD13 ILE A 15 2.789 2.972 4.989 1.00 1.14 H new ATOM 235 N THR A 16 5.374 0.545 1.177 1.00 0.64 N ATOM 236 CA THR A 16 5.798 0.767 -0.224 1.00 0.51 C ATOM 237 C THR A 16 6.481 -0.477 -0.802 1.00 0.52 C ATOM 238 O THR A 16 6.375 -0.757 -1.981 1.00 0.52 O ATOM 239 CB THR A 16 6.761 1.954 -0.282 1.00 0.75 C ATOM 240 OG1 THR A 16 7.210 2.131 -1.618 1.00 0.83 O ATOM 241 CG2 THR A 16 7.960 1.697 0.632 1.00 0.97 C ATOM 0 H THR A 16 5.895 1.075 1.876 1.00 0.64 H new ATOM 0 HA THR A 16 4.911 0.976 -0.821 1.00 0.51 H new ATOM 0 HB THR A 16 6.245 2.854 0.053 1.00 0.75 H new ATOM 0 HG1 THR A 16 8.038 2.655 -1.618 1.00 0.83 H new ATOM 0 HG21 THR A 16 8.642 2.546 0.586 1.00 0.97 H new ATOM 0 HG22 THR A 16 7.614 1.565 1.657 1.00 0.97 H new ATOM 0 HG23 THR A 16 8.480 0.796 0.305 1.00 0.97 H new ATOM 249 N ASP A 17 7.199 -1.211 0.010 1.00 0.58 N ATOM 250 CA ASP A 17 7.909 -2.424 -0.498 1.00 0.62 C ATOM 251 C ASP A 17 6.901 -3.529 -0.831 1.00 0.55 C ATOM 252 O ASP A 17 7.006 -4.186 -1.850 1.00 0.61 O ATOM 253 CB ASP A 17 8.878 -2.929 0.573 1.00 0.80 C ATOM 254 CG ASP A 17 10.020 -3.700 -0.093 1.00 1.75 C ATOM 255 OD1 ASP A 17 9.762 -4.364 -1.083 1.00 3.04 O ATOM 256 OD2 ASP A 17 11.132 -3.613 0.399 1.00 2.32 O ATOM 0 H ASP A 17 7.324 -1.022 1.005 1.00 0.58 H new ATOM 0 HA ASP A 17 8.458 -2.161 -1.402 1.00 0.62 H new ATOM 0 HB2 ASP A 17 9.276 -2.090 1.143 1.00 0.80 H new ATOM 0 HB3 ASP A 17 8.353 -3.573 1.278 1.00 0.80 H new ATOM 261 N MET A 18 5.941 -3.744 0.027 1.00 0.64 N ATOM 262 CA MET A 18 4.931 -4.816 -0.224 1.00 0.72 C ATOM 263 C MET A 18 3.755 -4.280 -1.055 1.00 0.67 C ATOM 264 O MET A 18 2.914 -5.045 -1.494 1.00 0.78 O ATOM 265 CB MET A 18 4.405 -5.346 1.112 1.00 0.84 C ATOM 266 CG MET A 18 4.125 -6.846 0.993 1.00 2.04 C ATOM 267 SD MET A 18 4.226 -7.610 2.630 1.00 2.15 S ATOM 268 CE MET A 18 5.039 -9.142 2.114 1.00 2.58 C ATOM 0 H MET A 18 5.811 -3.223 0.894 1.00 0.64 H new ATOM 0 HA MET A 18 5.414 -5.619 -0.781 1.00 0.72 H new ATOM 0 HB2 MET A 18 5.135 -5.163 1.900 1.00 0.84 H new ATOM 0 HB3 MET A 18 3.494 -4.817 1.392 1.00 0.84 H new ATOM 0 HG2 MET A 18 3.136 -7.009 0.564 1.00 2.04 H new ATOM 0 HG3 MET A 18 4.846 -7.309 0.319 1.00 2.04 H new ATOM 0 HE1 MET A 18 5.202 -9.778 2.984 1.00 2.58 H new ATOM 0 HE2 MET A 18 4.408 -9.665 1.396 1.00 2.58 H new ATOM 0 HE3 MET A 18 5.998 -8.907 1.651 1.00 2.58 H new ATOM 278 N LEU A 19 3.689 -2.988 -1.300 1.00 0.58 N ATOM 279 CA LEU A 19 2.567 -2.448 -2.123 1.00 0.61 C ATOM 280 C LEU A 19 2.992 -2.519 -3.584 1.00 0.68 C ATOM 281 O LEU A 19 2.234 -2.908 -4.454 1.00 0.77 O ATOM 282 CB LEU A 19 2.273 -0.998 -1.746 1.00 0.58 C ATOM 283 CG LEU A 19 1.309 -0.973 -0.557 1.00 0.95 C ATOM 284 CD1 LEU A 19 1.125 0.465 -0.081 1.00 1.90 C ATOM 285 CD2 LEU A 19 -0.047 -1.538 -0.986 1.00 1.67 C ATOM 0 H LEU A 19 4.359 -2.295 -0.967 1.00 0.58 H new ATOM 0 HA LEU A 19 1.663 -3.032 -1.950 1.00 0.61 H new ATOM 0 HB2 LEU A 19 3.198 -0.481 -1.490 1.00 0.58 H new ATOM 0 HB3 LEU A 19 1.837 -0.470 -2.594 1.00 0.58 H new ATOM 0 HG LEU A 19 1.718 -1.578 0.252 1.00 0.95 H new ATOM 0 HD11 LEU A 19 0.439 0.483 0.766 1.00 1.90 H new ATOM 0 HD12 LEU A 19 2.088 0.873 0.224 1.00 1.90 H new ATOM 0 HD13 LEU A 19 0.716 1.067 -0.892 1.00 1.90 H new ATOM 0 HD21 LEU A 19 -0.733 -1.520 -0.139 1.00 1.67 H new ATOM 0 HD22 LEU A 19 -0.454 -0.932 -1.796 1.00 1.67 H new ATOM 0 HD23 LEU A 19 0.079 -2.565 -1.329 1.00 1.67 H new ATOM 297 N VAL A 20 4.221 -2.164 -3.843 1.00 0.66 N ATOM 298 CA VAL A 20 4.750 -2.217 -5.230 1.00 0.77 C ATOM 299 C VAL A 20 4.946 -3.681 -5.618 1.00 0.84 C ATOM 300 O VAL A 20 4.778 -4.053 -6.761 1.00 1.01 O ATOM 301 CB VAL A 20 6.090 -1.487 -5.287 1.00 0.76 C ATOM 302 CG1 VAL A 20 6.582 -1.434 -6.731 1.00 1.06 C ATOM 303 CG2 VAL A 20 5.917 -0.062 -4.756 1.00 0.69 C ATOM 0 H VAL A 20 4.886 -1.836 -3.143 1.00 0.66 H new ATOM 0 HA VAL A 20 4.053 -1.740 -5.919 1.00 0.77 H new ATOM 0 HB VAL A 20 6.818 -2.019 -4.675 1.00 0.76 H new ATOM 0 HG11 VAL A 20 7.538 -0.913 -6.771 1.00 1.06 H new ATOM 0 HG12 VAL A 20 6.705 -2.448 -7.111 1.00 1.06 H new ATOM 0 HG13 VAL A 20 5.854 -0.903 -7.344 1.00 1.06 H new ATOM 0 HG21 VAL A 20 6.873 0.460 -4.796 1.00 0.69 H new ATOM 0 HG22 VAL A 20 5.188 0.468 -5.368 1.00 0.69 H new ATOM 0 HG23 VAL A 20 5.567 -0.098 -3.724 1.00 0.69 H new ATOM 313 N GLU A 21 5.285 -4.515 -4.664 1.00 0.82 N ATOM 314 CA GLU A 21 5.474 -5.964 -4.962 1.00 0.90 C ATOM 315 C GLU A 21 4.105 -6.560 -5.291 1.00 0.81 C ATOM 316 O GLU A 21 3.975 -7.428 -6.139 1.00 0.77 O ATOM 317 CB GLU A 21 6.070 -6.671 -3.741 1.00 1.01 C ATOM 318 CG GLU A 21 7.581 -6.832 -3.932 1.00 1.91 C ATOM 319 CD GLU A 21 8.274 -6.854 -2.567 1.00 2.77 C ATOM 320 OE1 GLU A 21 7.669 -7.336 -1.623 1.00 3.03 O ATOM 321 OE2 GLU A 21 9.399 -6.389 -2.489 1.00 4.13 O ATOM 0 H GLU A 21 5.439 -4.251 -3.691 1.00 0.82 H new ATOM 0 HA GLU A 21 6.155 -6.093 -5.803 1.00 0.90 H new ATOM 0 HB2 GLU A 21 5.866 -6.095 -2.838 1.00 1.01 H new ATOM 0 HB3 GLU A 21 5.603 -7.647 -3.609 1.00 1.01 H new ATOM 0 HG2 GLU A 21 7.793 -7.754 -4.473 1.00 1.91 H new ATOM 0 HG3 GLU A 21 7.971 -6.012 -4.535 1.00 1.91 H new ATOM 328 N LEU A 22 3.074 -6.073 -4.640 1.00 0.91 N ATOM 329 CA LEU A 22 1.693 -6.571 -4.918 1.00 0.97 C ATOM 330 C LEU A 22 1.406 -6.398 -6.410 1.00 0.79 C ATOM 331 O LEU A 22 0.896 -7.284 -7.070 1.00 0.75 O ATOM 332 CB LEU A 22 0.678 -5.738 -4.118 1.00 1.33 C ATOM 333 CG LEU A 22 -0.597 -6.546 -3.798 1.00 1.20 C ATOM 334 CD1 LEU A 22 -1.057 -7.369 -5.007 1.00 1.65 C ATOM 335 CD2 LEU A 22 -0.330 -7.481 -2.624 1.00 2.77 C ATOM 0 H LEU A 22 3.133 -5.348 -3.925 1.00 0.91 H new ATOM 0 HA LEU A 22 1.612 -7.620 -4.632 1.00 0.97 H new ATOM 0 HB2 LEU A 22 1.137 -5.399 -3.189 1.00 1.33 H new ATOM 0 HB3 LEU A 22 0.411 -4.846 -4.685 1.00 1.33 H new ATOM 0 HG LEU A 22 -1.387 -5.840 -3.544 1.00 1.20 H new ATOM 0 HD11 LEU A 22 -1.957 -7.926 -4.747 1.00 1.65 H new ATOM 0 HD12 LEU A 22 -1.272 -6.701 -5.841 1.00 1.65 H new ATOM 0 HD13 LEU A 22 -0.269 -8.066 -5.294 1.00 1.65 H new ATOM 0 HD21 LEU A 22 -1.232 -8.050 -2.400 1.00 2.77 H new ATOM 0 HD22 LEU A 22 0.477 -8.167 -2.881 1.00 2.77 H new ATOM 0 HD23 LEU A 22 -0.044 -6.895 -1.750 1.00 2.77 H new ATOM 347 N ALA A 23 1.760 -5.257 -6.939 1.00 0.82 N ATOM 348 CA ALA A 23 1.549 -4.993 -8.389 1.00 0.83 C ATOM 349 C ALA A 23 2.589 -5.775 -9.202 1.00 0.80 C ATOM 350 O ALA A 23 2.379 -6.087 -10.358 1.00 0.85 O ATOM 351 CB ALA A 23 1.721 -3.496 -8.655 1.00 1.03 C ATOM 0 H ALA A 23 2.190 -4.490 -6.422 1.00 0.82 H new ATOM 0 HA ALA A 23 0.546 -5.306 -8.680 1.00 0.83 H new ATOM 0 HB1 ALA A 23 1.568 -3.295 -9.715 1.00 1.03 H new ATOM 0 HB2 ALA A 23 0.991 -2.936 -8.070 1.00 1.03 H new ATOM 0 HB3 ALA A 23 2.727 -3.189 -8.369 1.00 1.03 H new ATOM 357 N ASN A 24 3.712 -6.090 -8.600 1.00 0.78 N ATOM 358 CA ASN A 24 4.776 -6.848 -9.321 1.00 0.84 C ATOM 359 C ASN A 24 4.475 -8.354 -9.294 1.00 0.77 C ATOM 360 O ASN A 24 5.260 -9.144 -9.782 1.00 0.91 O ATOM 361 CB ASN A 24 6.125 -6.590 -8.647 1.00 1.03 C ATOM 362 CG ASN A 24 7.247 -6.734 -9.677 1.00 1.46 C ATOM 363 OD1 ASN A 24 7.654 -5.766 -10.287 1.00 2.12 O ATOM 364 ND2 ASN A 24 7.767 -7.911 -9.897 1.00 2.26 N ATOM 0 H ASN A 24 3.935 -5.851 -7.634 1.00 0.78 H new ATOM 0 HA ASN A 24 4.806 -6.513 -10.358 1.00 0.84 H new ATOM 0 HB2 ASN A 24 6.141 -5.590 -8.213 1.00 1.03 H new ATOM 0 HB3 ASN A 24 6.275 -7.295 -7.829 1.00 1.03 H new ATOM 0 HD21 ASN A 24 8.516 -8.018 -10.582 1.00 2.26 H new ATOM 0 HD22 ASN A 24 7.425 -8.724 -9.384 1.00 2.26 H new ATOM 371 N PHE A 25 3.350 -8.762 -8.734 1.00 0.72 N ATOM 372 CA PHE A 25 2.991 -10.223 -8.681 1.00 0.84 C ATOM 373 C PHE A 25 3.224 -10.883 -10.051 1.00 1.00 C ATOM 374 O PHE A 25 3.740 -11.981 -10.144 1.00 1.31 O ATOM 375 CB PHE A 25 1.510 -10.358 -8.306 1.00 0.80 C ATOM 376 CG PHE A 25 1.374 -10.700 -6.844 1.00 1.02 C ATOM 377 CD1 PHE A 25 1.810 -9.796 -5.869 1.00 2.29 C ATOM 378 CD2 PHE A 25 0.808 -11.922 -6.463 1.00 1.85 C ATOM 379 CE1 PHE A 25 1.678 -10.113 -4.512 1.00 2.62 C ATOM 380 CE2 PHE A 25 0.677 -12.240 -5.107 1.00 1.93 C ATOM 381 CZ PHE A 25 1.112 -11.336 -4.131 1.00 1.72 C ATOM 0 H PHE A 25 2.662 -8.140 -8.309 1.00 0.72 H new ATOM 0 HA PHE A 25 3.618 -10.717 -7.939 1.00 0.84 H new ATOM 0 HB2 PHE A 25 0.987 -9.426 -8.520 1.00 0.80 H new ATOM 0 HB3 PHE A 25 1.042 -11.133 -8.914 1.00 0.80 H new ATOM 0 HD1 PHE A 25 2.248 -8.854 -6.163 1.00 2.29 H new ATOM 0 HD2 PHE A 25 0.472 -12.620 -7.216 1.00 1.85 H new ATOM 0 HE1 PHE A 25 2.013 -9.415 -3.759 1.00 2.62 H new ATOM 0 HE2 PHE A 25 0.240 -13.183 -4.813 1.00 1.93 H new ATOM 0 HZ PHE A 25 1.011 -11.582 -3.084 1.00 1.72 H new ATOM 391 N GLU A 26 2.859 -10.204 -11.108 1.00 0.97 N ATOM 392 CA GLU A 26 3.065 -10.761 -12.481 1.00 1.23 C ATOM 393 C GLU A 26 2.375 -12.123 -12.620 1.00 1.39 C ATOM 394 O GLU A 26 2.818 -12.970 -13.373 1.00 1.83 O ATOM 395 CB GLU A 26 4.564 -10.926 -12.737 1.00 1.50 C ATOM 396 CG GLU A 26 4.832 -10.880 -14.243 1.00 2.24 C ATOM 397 CD GLU A 26 6.272 -10.427 -14.492 1.00 2.39 C ATOM 398 OE1 GLU A 26 6.747 -9.591 -13.741 1.00 2.91 O ATOM 399 OE2 GLU A 26 6.876 -10.926 -15.428 1.00 3.24 O ATOM 0 H GLU A 26 2.424 -9.282 -11.080 1.00 0.97 H new ATOM 0 HA GLU A 26 2.633 -10.073 -13.208 1.00 1.23 H new ATOM 0 HB2 GLU A 26 5.119 -10.134 -12.234 1.00 1.50 H new ATOM 0 HB3 GLU A 26 4.913 -11.872 -12.323 1.00 1.50 H new ATOM 0 HG2 GLU A 26 4.668 -11.864 -14.682 1.00 2.24 H new ATOM 0 HG3 GLU A 26 4.135 -10.195 -14.726 1.00 2.24 H new ATOM 406 N LYS A 27 1.299 -12.342 -11.904 1.00 1.28 N ATOM 407 CA LYS A 27 0.590 -13.655 -12.007 1.00 1.55 C ATOM 408 C LYS A 27 -0.833 -13.528 -11.458 1.00 1.56 C ATOM 409 O LYS A 27 -1.800 -13.653 -12.185 1.00 1.71 O ATOM 410 CB LYS A 27 1.354 -14.709 -11.203 1.00 1.88 C ATOM 411 CG LYS A 27 0.824 -16.101 -11.552 1.00 2.66 C ATOM 412 CD LYS A 27 1.118 -17.065 -10.401 1.00 3.63 C ATOM 413 CE LYS A 27 1.322 -18.476 -10.954 1.00 4.03 C ATOM 414 NZ LYS A 27 1.120 -19.471 -9.864 1.00 5.31 N ATOM 0 H LYS A 27 0.883 -11.672 -11.256 1.00 1.28 H new ATOM 0 HA LYS A 27 0.542 -13.954 -13.054 1.00 1.55 H new ATOM 0 HB2 LYS A 27 2.420 -14.648 -11.424 1.00 1.88 H new ATOM 0 HB3 LYS A 27 1.239 -14.521 -10.135 1.00 1.88 H new ATOM 0 HG2 LYS A 27 -0.249 -16.057 -11.738 1.00 2.66 H new ATOM 0 HG3 LYS A 27 1.291 -16.460 -12.469 1.00 2.66 H new ATOM 0 HD2 LYS A 27 2.009 -16.743 -9.862 1.00 3.63 H new ATOM 0 HD3 LYS A 27 0.294 -17.058 -9.688 1.00 3.63 H new ATOM 0 HE2 LYS A 27 0.621 -18.664 -11.767 1.00 4.03 H new ATOM 0 HE3 LYS A 27 2.325 -18.574 -11.369 1.00 4.03 H new ATOM 0 HZ1 LYS A 27 1.259 -20.431 -10.240 1.00 5.31 H new ATOM 0 HZ2 LYS A 27 1.806 -19.295 -9.102 1.00 5.31 H new ATOM 0 HZ3 LYS A 27 0.154 -19.383 -9.488 1.00 5.31 H new ATOM 428 N ASN A 28 -0.966 -13.292 -10.177 1.00 1.58 N ATOM 429 CA ASN A 28 -2.324 -13.169 -9.570 1.00 1.80 C ATOM 430 C ASN A 28 -2.846 -11.734 -9.710 1.00 1.66 C ATOM 431 O ASN A 28 -4.034 -11.491 -9.593 1.00 2.00 O ATOM 432 CB ASN A 28 -2.247 -13.536 -8.086 1.00 2.01 C ATOM 433 CG ASN A 28 -3.564 -14.176 -7.647 1.00 2.66 C ATOM 434 OD1 ASN A 28 -4.593 -13.530 -7.636 1.00 3.38 O ATOM 435 ND2 ASN A 28 -3.577 -15.428 -7.281 1.00 3.09 N ATOM 0 H ASN A 28 -0.190 -13.179 -9.525 1.00 1.58 H new ATOM 0 HA ASN A 28 -3.005 -13.844 -10.088 1.00 1.80 H new ATOM 0 HB2 ASN A 28 -1.421 -14.226 -7.914 1.00 2.01 H new ATOM 0 HB3 ASN A 28 -2.048 -12.645 -7.491 1.00 2.01 H new ATOM 0 HD21 ASN A 28 -4.451 -15.864 -6.986 1.00 3.09 H new ATOM 0 HD22 ASN A 28 -2.714 -15.971 -7.290 1.00 3.09 H new ATOM 442 N VAL A 29 -1.977 -10.781 -9.947 1.00 1.38 N ATOM 443 CA VAL A 29 -2.435 -9.366 -10.081 1.00 1.42 C ATOM 444 C VAL A 29 -2.234 -8.884 -11.521 1.00 1.73 C ATOM 445 O VAL A 29 -2.945 -8.019 -11.995 1.00 2.52 O ATOM 446 CB VAL A 29 -1.626 -8.478 -9.129 1.00 1.06 C ATOM 447 CG1 VAL A 29 -2.185 -7.052 -9.152 1.00 1.29 C ATOM 448 CG2 VAL A 29 -1.717 -9.036 -7.705 1.00 1.16 C ATOM 0 H VAL A 29 -0.973 -10.923 -10.053 1.00 1.38 H new ATOM 0 HA VAL A 29 -3.494 -9.307 -9.830 1.00 1.42 H new ATOM 0 HB VAL A 29 -0.584 -8.464 -9.450 1.00 1.06 H new ATOM 0 HG11 VAL A 29 -1.607 -6.424 -8.474 1.00 1.29 H new ATOM 0 HG12 VAL A 29 -2.118 -6.651 -10.163 1.00 1.29 H new ATOM 0 HG13 VAL A 29 -3.228 -7.065 -8.835 1.00 1.29 H new ATOM 0 HG21 VAL A 29 -1.141 -8.404 -7.029 1.00 1.16 H new ATOM 0 HG22 VAL A 29 -2.759 -9.053 -7.387 1.00 1.16 H new ATOM 0 HG23 VAL A 29 -1.315 -10.049 -7.685 1.00 1.16 H new ATOM 496 N ILE A 33 -6.451 -8.521 -14.399 1.00 2.81 N ATOM 497 CA ILE A 33 -6.395 -7.324 -13.516 1.00 1.58 C ATOM 498 C ILE A 33 -7.741 -7.094 -12.815 1.00 2.24 C ATOM 499 O ILE A 33 -8.793 -7.425 -13.325 1.00 3.78 O ATOM 500 CB ILE A 33 -6.044 -6.088 -14.355 1.00 1.89 C ATOM 501 CG1 ILE A 33 -4.797 -6.338 -15.226 1.00 2.31 C ATOM 502 CG2 ILE A 33 -5.759 -4.926 -13.415 1.00 2.96 C ATOM 503 CD1 ILE A 33 -3.623 -6.804 -14.359 1.00 2.15 C ATOM 0 HA ILE A 33 -5.632 -7.492 -12.756 1.00 1.58 H new ATOM 0 HB ILE A 33 -6.885 -5.865 -15.012 1.00 1.89 H new ATOM 0 HG12 ILE A 33 -5.019 -7.090 -15.983 1.00 2.31 H new ATOM 0 HG13 ILE A 33 -4.526 -5.424 -15.755 1.00 2.31 H new ATOM 0 HG21 ILE A 33 -5.508 -4.040 -13.998 1.00 2.96 H new ATOM 0 HG22 ILE A 33 -6.642 -4.723 -12.809 1.00 2.96 H new ATOM 0 HG23 ILE A 33 -4.923 -5.181 -12.764 1.00 2.96 H new ATOM 0 HD11 ILE A 33 -2.751 -6.976 -14.990 1.00 2.15 H new ATOM 0 HD12 ILE A 33 -3.391 -6.038 -13.619 1.00 2.15 H new ATOM 0 HD13 ILE A 33 -3.891 -7.730 -13.850 1.00 2.15 H new ATOM 515 N HIS A 34 -7.693 -6.520 -11.644 1.00 1.83 N ATOM 516 CA HIS A 34 -8.935 -6.241 -10.867 1.00 2.32 C ATOM 517 C HIS A 34 -8.563 -5.312 -9.709 1.00 1.76 C ATOM 518 O HIS A 34 -9.233 -4.332 -9.442 1.00 2.11 O ATOM 519 CB HIS A 34 -9.531 -7.552 -10.335 1.00 3.22 C ATOM 520 CG HIS A 34 -8.512 -8.294 -9.513 1.00 3.56 C ATOM 521 ND1 HIS A 34 -7.312 -8.737 -10.044 1.00 3.94 N ATOM 522 CD2 HIS A 34 -8.506 -8.685 -8.198 1.00 4.53 C ATOM 523 CE1 HIS A 34 -6.641 -9.361 -9.064 1.00 4.69 C ATOM 524 NE2 HIS A 34 -7.323 -9.359 -7.915 1.00 5.10 N ATOM 0 H HIS A 34 -6.830 -6.227 -11.185 1.00 1.83 H new ATOM 0 HA HIS A 34 -9.684 -5.768 -11.501 1.00 2.32 H new ATOM 0 HB2 HIS A 34 -10.412 -7.339 -9.729 1.00 3.22 H new ATOM 0 HB3 HIS A 34 -9.859 -8.174 -11.168 1.00 3.22 H new ATOM 0 HD1 HIS A 34 -6.996 -8.612 -11.006 1.00 3.94 H new ATOM 0 HD2 HIS A 34 -9.300 -8.498 -7.490 1.00 4.53 H new ATOM 0 HE1 HIS A 34 -5.667 -9.811 -9.189 1.00 4.69 H new ATOM 532 N LYS A 35 -7.471 -5.602 -9.051 1.00 1.40 N ATOM 533 CA LYS A 35 -6.999 -4.732 -7.935 1.00 1.08 C ATOM 534 C LYS A 35 -5.527 -4.361 -8.186 1.00 0.89 C ATOM 535 O LYS A 35 -4.810 -3.988 -7.277 1.00 0.92 O ATOM 536 CB LYS A 35 -7.132 -5.476 -6.600 1.00 1.48 C ATOM 537 CG LYS A 35 -6.310 -6.768 -6.631 1.00 2.60 C ATOM 538 CD LYS A 35 -6.819 -7.725 -5.552 1.00 2.76 C ATOM 539 CE LYS A 35 -5.782 -8.823 -5.311 1.00 4.38 C ATOM 540 NZ LYS A 35 -6.021 -9.450 -3.981 1.00 5.02 N ATOM 0 H LYS A 35 -6.881 -6.412 -9.242 1.00 1.40 H new ATOM 0 HA LYS A 35 -7.605 -3.827 -7.890 1.00 1.08 H new ATOM 0 HB2 LYS A 35 -6.791 -4.839 -5.784 1.00 1.48 H new ATOM 0 HB3 LYS A 35 -8.180 -5.707 -6.407 1.00 1.48 H new ATOM 0 HG2 LYS A 35 -6.386 -7.236 -7.612 1.00 2.60 H new ATOM 0 HG3 LYS A 35 -5.256 -6.545 -6.466 1.00 2.60 H new ATOM 0 HD2 LYS A 35 -7.008 -7.180 -4.627 1.00 2.76 H new ATOM 0 HD3 LYS A 35 -7.766 -8.167 -5.861 1.00 2.76 H new ATOM 0 HE2 LYS A 35 -5.845 -9.576 -6.096 1.00 4.38 H new ATOM 0 HE3 LYS A 35 -4.777 -8.404 -5.352 1.00 4.38 H new ATOM 0 HZ1 LYS A 35 -5.316 -10.197 -3.817 1.00 5.02 H new ATOM 0 HZ2 LYS A 35 -5.940 -8.728 -3.237 1.00 5.02 H new ATOM 0 HZ3 LYS A 35 -6.975 -9.864 -3.959 1.00 5.02 H new ATOM 554 N TYR A 36 -5.076 -4.467 -9.417 1.00 0.80 N ATOM 555 CA TYR A 36 -3.661 -4.132 -9.744 1.00 0.71 C ATOM 556 C TYR A 36 -3.432 -2.634 -9.524 1.00 0.65 C ATOM 557 O TYR A 36 -2.355 -2.212 -9.147 1.00 0.75 O ATOM 558 CB TYR A 36 -3.398 -4.499 -11.209 1.00 0.77 C ATOM 559 CG TYR A 36 -1.941 -4.295 -11.541 1.00 0.84 C ATOM 560 CD1 TYR A 36 -1.443 -3.002 -11.731 1.00 1.84 C ATOM 561 CD2 TYR A 36 -1.088 -5.399 -11.662 1.00 2.03 C ATOM 562 CE1 TYR A 36 -0.091 -2.811 -12.040 1.00 1.84 C ATOM 563 CE2 TYR A 36 0.263 -5.209 -11.972 1.00 2.28 C ATOM 564 CZ TYR A 36 0.762 -3.915 -12.160 1.00 1.34 C ATOM 565 OH TYR A 36 2.095 -3.727 -12.465 1.00 1.66 O ATOM 0 H TYR A 36 -5.637 -4.774 -10.211 1.00 0.80 H new ATOM 0 HA TYR A 36 -2.980 -4.690 -9.101 1.00 0.71 H new ATOM 0 HB2 TYR A 36 -3.678 -5.537 -11.388 1.00 0.77 H new ATOM 0 HB3 TYR A 36 -4.017 -3.885 -11.863 1.00 0.77 H new ATOM 0 HD1 TYR A 36 -2.101 -2.151 -11.639 1.00 1.84 H new ATOM 0 HD2 TYR A 36 -1.473 -6.397 -11.516 1.00 2.03 H new ATOM 0 HE1 TYR A 36 0.294 -1.813 -12.186 1.00 1.84 H new ATOM 0 HE2 TYR A 36 0.921 -6.061 -12.066 1.00 2.28 H new ATOM 0 HH TYR A 36 2.641 -4.357 -11.949 1.00 1.66 H new ATOM 575 N ASN A 37 -4.444 -1.834 -9.744 1.00 0.67 N ATOM 576 CA ASN A 37 -4.303 -0.362 -9.536 1.00 0.69 C ATOM 577 C ASN A 37 -4.385 -0.041 -8.036 1.00 0.66 C ATOM 578 O ASN A 37 -3.946 1.003 -7.595 1.00 0.71 O ATOM 579 CB ASN A 37 -5.429 0.367 -10.274 1.00 0.83 C ATOM 580 CG ASN A 37 -5.144 0.356 -11.777 1.00 1.52 C ATOM 581 OD1 ASN A 37 -5.973 -0.062 -12.561 1.00 2.67 O ATOM 582 ND2 ASN A 37 -3.999 0.803 -12.215 1.00 2.71 N ATOM 0 H ASN A 37 -5.365 -2.139 -10.060 1.00 0.67 H new ATOM 0 HA ASN A 37 -3.339 -0.034 -9.924 1.00 0.69 H new ATOM 0 HB2 ASN A 37 -6.384 -0.117 -10.071 1.00 0.83 H new ATOM 0 HB3 ASN A 37 -5.509 1.393 -9.916 1.00 0.83 H new ATOM 0 HD21 ASN A 37 -3.800 0.802 -13.215 1.00 2.71 H new ATOM 0 HD22 ASN A 37 -3.303 1.154 -11.557 1.00 2.71 H new ATOM 589 N ALA A 38 -4.945 -0.932 -7.250 1.00 0.63 N ATOM 590 CA ALA A 38 -5.063 -0.692 -5.778 1.00 0.68 C ATOM 591 C ALA A 38 -3.685 -0.411 -5.175 1.00 0.58 C ATOM 592 O ALA A 38 -3.490 0.531 -4.431 1.00 0.57 O ATOM 593 CB ALA A 38 -5.629 -1.955 -5.114 1.00 0.82 C ATOM 0 H ALA A 38 -5.328 -1.822 -7.570 1.00 0.63 H new ATOM 0 HA ALA A 38 -5.717 0.164 -5.610 1.00 0.68 H new ATOM 0 HB1 ALA A 38 -5.720 -1.792 -4.040 1.00 0.82 H new ATOM 0 HB2 ALA A 38 -6.611 -2.177 -5.532 1.00 0.82 H new ATOM 0 HB3 ALA A 38 -4.959 -2.795 -5.298 1.00 0.82 H new ATOM 599 N TYR A 39 -2.744 -1.250 -5.486 1.00 0.61 N ATOM 600 CA TYR A 39 -1.359 -1.100 -4.930 1.00 0.61 C ATOM 601 C TYR A 39 -0.507 -0.232 -5.858 1.00 0.49 C ATOM 602 O TYR A 39 0.589 0.157 -5.509 1.00 0.59 O ATOM 603 CB TYR A 39 -0.699 -2.486 -4.762 1.00 0.78 C ATOM 604 CG TYR A 39 -1.770 -3.544 -4.608 1.00 0.91 C ATOM 605 CD1 TYR A 39 -2.476 -3.655 -3.407 1.00 2.60 C ATOM 606 CD2 TYR A 39 -2.089 -4.370 -5.690 1.00 1.65 C ATOM 607 CE1 TYR A 39 -3.496 -4.602 -3.283 1.00 2.74 C ATOM 608 CE2 TYR A 39 -3.113 -5.312 -5.572 1.00 1.60 C ATOM 609 CZ TYR A 39 -3.818 -5.431 -4.366 1.00 1.18 C ATOM 610 OH TYR A 39 -4.829 -6.360 -4.247 1.00 1.34 O ATOM 0 H TYR A 39 -2.869 -2.047 -6.110 1.00 0.61 H new ATOM 0 HA TYR A 39 -1.427 -0.617 -3.955 1.00 0.61 H new ATOM 0 HB2 TYR A 39 -0.075 -2.710 -5.627 1.00 0.78 H new ATOM 0 HB3 TYR A 39 -0.046 -2.486 -3.889 1.00 0.78 H new ATOM 0 HD1 TYR A 39 -2.234 -3.010 -2.576 1.00 2.60 H new ATOM 0 HD2 TYR A 39 -1.543 -4.279 -6.618 1.00 1.65 H new ATOM 0 HE1 TYR A 39 -4.036 -4.695 -2.352 1.00 2.74 H new ATOM 0 HE2 TYR A 39 -3.362 -5.948 -6.409 1.00 1.60 H new ATOM 0 HH TYR A 39 -5.501 -6.033 -3.613 1.00 1.34 H new ATOM 620 N ARG A 40 -0.999 0.087 -7.029 1.00 0.50 N ATOM 621 CA ARG A 40 -0.219 0.942 -7.958 1.00 0.51 C ATOM 622 C ARG A 40 -0.279 2.383 -7.448 1.00 0.50 C ATOM 623 O ARG A 40 0.724 2.966 -7.068 1.00 0.61 O ATOM 624 CB ARG A 40 -0.841 0.845 -9.352 1.00 0.67 C ATOM 625 CG ARG A 40 -0.028 1.682 -10.343 1.00 1.02 C ATOM 626 CD ARG A 40 1.343 1.037 -10.553 1.00 0.91 C ATOM 627 NE ARG A 40 1.800 1.283 -11.956 1.00 1.88 N ATOM 628 CZ ARG A 40 3.052 1.084 -12.317 1.00 2.36 C ATOM 629 NH1 ARG A 40 3.955 0.659 -11.463 1.00 2.83 N ATOM 630 NH2 ARG A 40 3.403 1.315 -13.553 1.00 3.40 N ATOM 0 H ARG A 40 -1.910 -0.212 -7.377 1.00 0.50 H new ATOM 0 HA ARG A 40 0.821 0.618 -8.009 1.00 0.51 H new ATOM 0 HB2 ARG A 40 -0.867 -0.195 -9.677 1.00 0.67 H new ATOM 0 HB3 ARG A 40 -1.872 1.197 -9.325 1.00 0.67 H new ATOM 0 HG2 ARG A 40 -0.557 1.754 -11.293 1.00 1.02 H new ATOM 0 HG3 ARG A 40 0.090 2.698 -9.966 1.00 1.02 H new ATOM 0 HD2 ARG A 40 2.063 1.450 -9.847 1.00 0.91 H new ATOM 0 HD3 ARG A 40 1.286 -0.034 -10.360 1.00 0.91 H new ATOM 0 HE ARG A 40 1.128 1.612 -12.649 1.00 1.88 H new ATOM 0 HH11 ARG A 40 3.694 0.475 -10.494 1.00 2.83 H new ATOM 0 HH12 ARG A 40 4.917 0.513 -11.769 1.00 2.83 H new ATOM 0 HH21 ARG A 40 2.712 1.645 -14.226 1.00 3.40 H new ATOM 0 HH22 ARG A 40 4.369 1.165 -13.845 1.00 3.40 H new ATOM 644 N LYS A 41 -1.456 2.955 -7.420 1.00 0.64 N ATOM 645 CA LYS A 41 -1.603 4.351 -6.925 1.00 0.75 C ATOM 646 C LYS A 41 -1.364 4.384 -5.413 1.00 0.62 C ATOM 647 O LYS A 41 -0.881 5.367 -4.880 1.00 0.56 O ATOM 648 CB LYS A 41 -3.017 4.858 -7.230 1.00 1.00 C ATOM 649 CG LYS A 41 -3.016 5.634 -8.556 1.00 1.66 C ATOM 650 CD LYS A 41 -3.787 6.946 -8.391 1.00 2.19 C ATOM 651 CE LYS A 41 -5.260 6.645 -8.113 1.00 2.32 C ATOM 652 NZ LYS A 41 -6.021 6.666 -9.394 1.00 2.75 N ATOM 0 H LYS A 41 -2.323 2.510 -7.721 1.00 0.64 H new ATOM 0 HA LYS A 41 -0.874 4.990 -7.423 1.00 0.75 H new ATOM 0 HB2 LYS A 41 -3.709 4.018 -7.290 1.00 1.00 H new ATOM 0 HB3 LYS A 41 -3.365 5.501 -6.422 1.00 1.00 H new ATOM 0 HG2 LYS A 41 -1.992 5.840 -8.866 1.00 1.66 H new ATOM 0 HG3 LYS A 41 -3.471 5.030 -9.341 1.00 1.66 H new ATOM 0 HD2 LYS A 41 -3.364 7.528 -7.572 1.00 2.19 H new ATOM 0 HD3 LYS A 41 -3.693 7.550 -9.293 1.00 2.19 H new ATOM 0 HE2 LYS A 41 -5.359 5.671 -7.634 1.00 2.32 H new ATOM 0 HE3 LYS A 41 -5.669 7.382 -7.422 1.00 2.32 H new ATOM 0 HZ1 LYS A 41 -7.023 6.461 -9.206 1.00 2.75 H new ATOM 0 HZ2 LYS A 41 -5.936 7.605 -9.833 1.00 2.75 H new ATOM 0 HZ3 LYS A 41 -5.636 5.946 -10.038 1.00 2.75 H new ATOM 666 N ALA A 42 -1.699 3.322 -4.716 1.00 0.61 N ATOM 667 CA ALA A 42 -1.489 3.306 -3.237 1.00 0.56 C ATOM 668 C ALA A 42 0.002 3.403 -2.927 1.00 0.49 C ATOM 669 O ALA A 42 0.427 4.289 -2.227 1.00 0.75 O ATOM 670 CB ALA A 42 -2.046 2.016 -2.635 1.00 0.62 C ATOM 0 H ALA A 42 -2.106 2.472 -5.107 1.00 0.61 H new ATOM 0 HA ALA A 42 -2.012 4.158 -2.802 1.00 0.56 H new ATOM 0 HB1 ALA A 42 -1.886 2.019 -1.557 1.00 0.62 H new ATOM 0 HB2 ALA A 42 -3.114 1.949 -2.843 1.00 0.62 H new ATOM 0 HB3 ALA A 42 -1.536 1.159 -3.075 1.00 0.62 H new ATOM 676 N ALA A 43 0.797 2.494 -3.435 1.00 0.47 N ATOM 677 CA ALA A 43 2.271 2.530 -3.156 1.00 0.54 C ATOM 678 C ALA A 43 2.871 3.867 -3.607 1.00 0.54 C ATOM 679 O ALA A 43 3.922 4.262 -3.143 1.00 0.58 O ATOM 680 CB ALA A 43 2.959 1.390 -3.906 1.00 0.71 C ATOM 0 H ALA A 43 0.491 1.726 -4.032 1.00 0.47 H new ATOM 0 HA ALA A 43 2.427 2.417 -2.083 1.00 0.54 H new ATOM 0 HB1 ALA A 43 4.030 1.415 -3.704 1.00 0.71 H new ATOM 0 HB2 ALA A 43 2.550 0.436 -3.573 1.00 0.71 H new ATOM 0 HB3 ALA A 43 2.789 1.504 -4.977 1.00 0.71 H new ATOM 686 N SER A 44 2.227 4.557 -4.515 1.00 0.56 N ATOM 687 CA SER A 44 2.779 5.861 -4.994 1.00 0.62 C ATOM 688 C SER A 44 2.559 6.953 -3.938 1.00 0.49 C ATOM 689 O SER A 44 3.350 7.867 -3.808 1.00 0.51 O ATOM 690 CB SER A 44 2.076 6.264 -6.291 1.00 0.76 C ATOM 691 OG SER A 44 2.895 7.183 -7.002 1.00 1.78 O ATOM 0 H SER A 44 1.346 4.275 -4.944 1.00 0.56 H new ATOM 0 HA SER A 44 3.849 5.748 -5.170 1.00 0.62 H new ATOM 0 HB2 SER A 44 1.883 5.383 -6.903 1.00 0.76 H new ATOM 0 HB3 SER A 44 1.109 6.716 -6.069 1.00 0.76 H new ATOM 0 HG SER A 44 2.448 7.443 -7.835 1.00 1.78 H new ATOM 697 N VAL A 45 1.476 6.878 -3.204 1.00 0.43 N ATOM 698 CA VAL A 45 1.182 7.926 -2.175 1.00 0.40 C ATOM 699 C VAL A 45 1.778 7.551 -0.802 1.00 0.42 C ATOM 700 O VAL A 45 2.046 8.422 0.006 1.00 0.60 O ATOM 701 CB VAL A 45 -0.343 8.094 -2.058 1.00 0.49 C ATOM 702 CG1 VAL A 45 -0.979 6.768 -1.635 1.00 0.50 C ATOM 703 CG2 VAL A 45 -0.679 9.171 -1.017 1.00 0.59 C ATOM 0 H VAL A 45 0.781 6.135 -3.273 1.00 0.43 H new ATOM 0 HA VAL A 45 1.641 8.863 -2.489 1.00 0.40 H new ATOM 0 HB VAL A 45 -0.737 8.397 -3.028 1.00 0.49 H new ATOM 0 HG11 VAL A 45 -2.059 6.892 -1.553 1.00 0.50 H new ATOM 0 HG12 VAL A 45 -0.757 6.004 -2.380 1.00 0.50 H new ATOM 0 HG13 VAL A 45 -0.575 6.462 -0.670 1.00 0.50 H new ATOM 0 HG21 VAL A 45 -1.761 9.281 -0.943 1.00 0.59 H new ATOM 0 HG22 VAL A 45 -0.277 8.878 -0.047 1.00 0.59 H new ATOM 0 HG23 VAL A 45 -0.238 10.120 -1.320 1.00 0.59 H new ATOM 713 N ILE A 46 1.977 6.284 -0.522 1.00 0.48 N ATOM 714 CA ILE A 46 2.544 5.904 0.818 1.00 0.69 C ATOM 715 C ILE A 46 4.070 5.836 0.725 1.00 0.60 C ATOM 716 O ILE A 46 4.768 6.109 1.682 1.00 0.71 O ATOM 717 CB ILE A 46 1.996 4.550 1.367 1.00 1.12 C ATOM 718 CG1 ILE A 46 0.937 3.924 0.413 1.00 1.14 C ATOM 719 CG2 ILE A 46 1.395 4.808 2.761 1.00 2.93 C ATOM 720 CD1 ILE A 46 -0.006 2.948 1.137 1.00 1.42 C ATOM 0 H ILE A 46 1.776 5.506 -1.150 1.00 0.48 H new ATOM 0 HA ILE A 46 2.229 6.676 1.520 1.00 0.69 H new ATOM 0 HB ILE A 46 2.813 3.831 1.434 1.00 1.12 H new ATOM 0 HG12 ILE A 46 0.349 4.720 -0.044 1.00 1.14 H new ATOM 0 HG13 ILE A 46 1.446 3.399 -0.395 1.00 1.14 H new ATOM 0 HG21 ILE A 46 1.004 3.875 3.167 1.00 2.93 H new ATOM 0 HG22 ILE A 46 2.168 5.197 3.424 1.00 2.93 H new ATOM 0 HG23 ILE A 46 0.587 5.535 2.680 1.00 2.93 H new ATOM 0 HD11 ILE A 46 -0.724 2.541 0.425 1.00 1.42 H new ATOM 0 HD12 ILE A 46 0.576 2.135 1.571 1.00 1.42 H new ATOM 0 HD13 ILE A 46 -0.539 3.476 1.928 1.00 1.42 H new ATOM 732 N ALA A 47 4.591 5.476 -0.420 1.00 0.59 N ATOM 733 CA ALA A 47 6.072 5.398 -0.573 1.00 0.64 C ATOM 734 C ALA A 47 6.645 6.809 -0.461 1.00 0.58 C ATOM 735 O ALA A 47 7.694 7.016 0.122 1.00 0.66 O ATOM 736 CB ALA A 47 6.420 4.780 -1.924 1.00 0.77 C ATOM 0 H ALA A 47 4.055 5.233 -1.253 1.00 0.59 H new ATOM 0 HA ALA A 47 6.501 4.770 0.207 1.00 0.64 H new ATOM 0 HB1 ALA A 47 7.503 4.725 -2.031 1.00 0.77 H new ATOM 0 HB2 ALA A 47 5.998 3.777 -1.985 1.00 0.77 H new ATOM 0 HB3 ALA A 47 6.007 5.396 -2.723 1.00 0.77 H new ATOM 742 N LYS A 48 5.937 7.789 -0.968 1.00 0.55 N ATOM 743 CA LYS A 48 6.410 9.200 -0.840 1.00 0.61 C ATOM 744 C LYS A 48 6.302 9.577 0.640 1.00 0.67 C ATOM 745 O LYS A 48 7.110 10.308 1.177 1.00 0.81 O ATOM 746 CB LYS A 48 5.520 10.121 -1.679 1.00 0.67 C ATOM 747 CG LYS A 48 6.294 11.390 -2.042 1.00 1.66 C ATOM 748 CD LYS A 48 5.309 12.526 -2.325 1.00 2.27 C ATOM 749 CE LYS A 48 5.944 13.523 -3.296 1.00 2.75 C ATOM 750 NZ LYS A 48 5.827 13.005 -4.688 1.00 2.87 N ATOM 0 H LYS A 48 5.053 7.672 -1.464 1.00 0.55 H new ATOM 0 HA LYS A 48 7.436 9.303 -1.193 1.00 0.61 H new ATOM 0 HB2 LYS A 48 5.199 9.607 -2.585 1.00 0.67 H new ATOM 0 HB3 LYS A 48 4.619 10.379 -1.122 1.00 0.67 H new ATOM 0 HG2 LYS A 48 6.961 11.668 -1.226 1.00 1.66 H new ATOM 0 HG3 LYS A 48 6.919 11.210 -2.917 1.00 1.66 H new ATOM 0 HD2 LYS A 48 4.388 12.126 -2.749 1.00 2.27 H new ATOM 0 HD3 LYS A 48 5.040 13.028 -1.396 1.00 2.27 H new ATOM 0 HE2 LYS A 48 5.450 14.491 -3.214 1.00 2.75 H new ATOM 0 HE3 LYS A 48 6.992 13.678 -3.041 1.00 2.75 H new ATOM 0 HZ1 LYS A 48 6.580 13.416 -5.276 1.00 2.87 H new ATOM 0 HZ2 LYS A 48 5.918 11.969 -4.682 1.00 2.87 H new ATOM 0 HZ3 LYS A 48 4.900 13.268 -5.080 1.00 2.87 H new ATOM 764 N TYR A 49 5.311 9.031 1.308 1.00 0.69 N ATOM 765 CA TYR A 49 5.110 9.270 2.771 1.00 0.83 C ATOM 766 C TYR A 49 6.429 8.940 3.501 1.00 0.85 C ATOM 767 O TYR A 49 7.278 8.296 2.916 1.00 0.98 O ATOM 768 CB TYR A 49 4.011 8.267 3.230 1.00 1.22 C ATOM 769 CG TYR A 49 2.901 8.864 4.091 1.00 0.86 C ATOM 770 CD1 TYR A 49 2.866 10.217 4.425 1.00 1.99 C ATOM 771 CD2 TYR A 49 1.880 8.018 4.546 1.00 2.11 C ATOM 772 CE1 TYR A 49 1.831 10.725 5.209 1.00 2.15 C ATOM 773 CE2 TYR A 49 0.842 8.525 5.334 1.00 2.19 C ATOM 774 CZ TYR A 49 0.818 9.880 5.666 1.00 1.32 C ATOM 775 OH TYR A 49 -0.206 10.385 6.442 1.00 1.84 O ATOM 0 H TYR A 49 4.617 8.414 0.886 1.00 0.69 H new ATOM 0 HA TYR A 49 4.823 10.300 2.984 1.00 0.83 H new ATOM 0 HB2 TYR A 49 3.560 7.818 2.345 1.00 1.22 H new ATOM 0 HB3 TYR A 49 4.488 7.462 3.788 1.00 1.22 H new ATOM 0 HD1 TYR A 49 3.646 10.876 4.074 1.00 1.99 H new ATOM 0 HD2 TYR A 49 1.895 6.970 4.287 1.00 2.11 H new ATOM 0 HE1 TYR A 49 1.813 11.774 5.463 1.00 2.15 H new ATOM 0 HE2 TYR A 49 0.060 7.868 5.685 1.00 2.19 H new ATOM 0 HH TYR A 49 0.006 10.252 7.390 1.00 1.84 H new ATOM 785 N PRO A 50 6.573 9.324 4.764 1.00 0.91 N ATOM 786 CA PRO A 50 7.783 8.977 5.510 1.00 1.03 C ATOM 787 C PRO A 50 7.840 7.449 5.662 1.00 1.15 C ATOM 788 O PRO A 50 8.862 6.909 6.035 1.00 1.37 O ATOM 789 CB PRO A 50 7.636 9.663 6.875 1.00 1.15 C ATOM 790 CG PRO A 50 6.293 10.427 6.865 1.00 1.12 C ATOM 791 CD PRO A 50 5.592 10.106 5.538 1.00 1.03 C ATOM 0 HA PRO A 50 8.699 9.298 5.015 1.00 1.03 H new ATOM 0 HB2 PRO A 50 7.653 8.927 7.679 1.00 1.15 H new ATOM 0 HB3 PRO A 50 8.466 10.347 7.052 1.00 1.15 H new ATOM 0 HG2 PRO A 50 5.673 10.125 7.709 1.00 1.12 H new ATOM 0 HG3 PRO A 50 6.461 11.500 6.961 1.00 1.12 H new ATOM 0 HD2 PRO A 50 4.677 9.537 5.703 1.00 1.03 H new ATOM 0 HD3 PRO A 50 5.310 11.017 5.011 1.00 1.03 H new ATOM 799 N HIS A 51 6.742 6.744 5.366 1.00 1.11 N ATOM 800 CA HIS A 51 6.728 5.243 5.473 1.00 1.30 C ATOM 801 C HIS A 51 6.581 4.827 6.933 1.00 1.20 C ATOM 802 O HIS A 51 6.979 5.534 7.837 1.00 1.94 O ATOM 803 CB HIS A 51 8.016 4.639 4.886 1.00 1.77 C ATOM 804 CG HIS A 51 7.812 3.182 4.583 1.00 2.08 C ATOM 805 ND1 HIS A 51 8.509 2.189 5.250 1.00 3.50 N ATOM 806 CD2 HIS A 51 7.008 2.535 3.680 1.00 3.27 C ATOM 807 CE1 HIS A 51 8.117 1.008 4.742 1.00 4.94 C ATOM 808 NE2 HIS A 51 7.202 1.160 3.781 1.00 4.95 N ATOM 0 H HIS A 51 5.862 7.156 5.056 1.00 1.11 H new ATOM 0 HA HIS A 51 5.879 4.867 4.902 1.00 1.30 H new ATOM 0 HB2 HIS A 51 8.295 5.172 3.977 1.00 1.77 H new ATOM 0 HB3 HIS A 51 8.838 4.760 5.592 1.00 1.77 H new ATOM 0 HD1 HIS A 51 9.195 2.328 5.992 1.00 3.50 H new ATOM 0 HD2 HIS A 51 6.328 3.019 2.995 1.00 3.27 H new ATOM 0 HE1 HIS A 51 8.496 0.052 5.071 1.00 4.94 H new ATOM 816 N LYS A 52 6.003 3.676 7.159 1.00 0.87 N ATOM 817 CA LYS A 52 5.802 3.175 8.550 1.00 0.92 C ATOM 818 C LYS A 52 4.871 4.125 9.308 1.00 0.97 C ATOM 819 O LYS A 52 5.189 5.280 9.523 1.00 1.90 O ATOM 820 CB LYS A 52 7.149 3.090 9.276 1.00 1.30 C ATOM 821 CG LYS A 52 7.097 1.988 10.335 1.00 2.18 C ATOM 822 CD LYS A 52 6.420 2.523 11.599 1.00 2.88 C ATOM 823 CE LYS A 52 6.389 1.426 12.665 1.00 4.28 C ATOM 824 NZ LYS A 52 5.293 1.706 13.635 1.00 5.71 N ATOM 0 H LYS A 52 5.657 3.054 6.428 1.00 0.87 H new ATOM 0 HA LYS A 52 5.355 2.182 8.510 1.00 0.92 H new ATOM 0 HB2 LYS A 52 7.946 2.883 8.561 1.00 1.30 H new ATOM 0 HB3 LYS A 52 7.381 4.047 9.744 1.00 1.30 H new ATOM 0 HG2 LYS A 52 6.548 1.128 9.952 1.00 2.18 H new ATOM 0 HG3 LYS A 52 8.105 1.645 10.567 1.00 2.18 H new ATOM 0 HD2 LYS A 52 6.960 3.393 11.973 1.00 2.88 H new ATOM 0 HD3 LYS A 52 5.406 2.851 11.370 1.00 2.88 H new ATOM 0 HE2 LYS A 52 6.235 0.454 12.197 1.00 4.28 H new ATOM 0 HE3 LYS A 52 7.346 1.382 13.184 1.00 4.28 H new ATOM 0 HZ1 LYS A 52 4.796 0.821 13.862 1.00 5.71 H new ATOM 0 HZ2 LYS A 52 5.694 2.111 14.505 1.00 5.71 H new ATOM 0 HZ3 LYS A 52 4.623 2.382 13.216 1.00 5.71 H new ATOM 838 N ILE A 53 3.726 3.643 9.720 1.00 1.11 N ATOM 839 CA ILE A 53 2.771 4.510 10.471 1.00 1.28 C ATOM 840 C ILE A 53 2.266 3.756 11.704 1.00 1.37 C ATOM 841 O ILE A 53 1.954 2.582 11.641 1.00 1.55 O ATOM 842 CB ILE A 53 1.581 4.912 9.583 1.00 1.41 C ATOM 843 CG1 ILE A 53 0.875 3.656 9.012 1.00 1.73 C ATOM 844 CG2 ILE A 53 2.060 5.834 8.452 1.00 1.74 C ATOM 845 CD1 ILE A 53 1.680 3.003 7.874 1.00 2.73 C ATOM 0 H ILE A 53 3.412 2.685 9.568 1.00 1.11 H new ATOM 0 HA ILE A 53 3.289 5.418 10.779 1.00 1.28 H new ATOM 0 HB ILE A 53 0.856 5.454 10.190 1.00 1.41 H new ATOM 0 HG12 ILE A 53 0.725 2.930 9.812 1.00 1.73 H new ATOM 0 HG13 ILE A 53 -0.113 3.933 8.644 1.00 1.73 H new ATOM 0 HG21 ILE A 53 1.212 6.114 7.827 1.00 1.74 H new ATOM 0 HG22 ILE A 53 2.508 6.731 8.879 1.00 1.74 H new ATOM 0 HG23 ILE A 53 2.800 5.312 7.846 1.00 1.74 H new ATOM 0 HD11 ILE A 53 1.145 2.127 7.506 1.00 2.73 H new ATOM 0 HD12 ILE A 53 1.807 3.718 7.061 1.00 2.73 H new ATOM 0 HD13 ILE A 53 2.658 2.701 8.247 1.00 2.73 H new ATOM 857 N LYS A 54 2.196 4.424 12.828 1.00 1.54 N ATOM 858 CA LYS A 54 1.722 3.756 14.077 1.00 1.72 C ATOM 859 C LYS A 54 0.204 3.906 14.200 1.00 1.87 C ATOM 860 O LYS A 54 -0.466 3.057 14.758 1.00 2.29 O ATOM 861 CB LYS A 54 2.398 4.405 15.286 1.00 2.14 C ATOM 862 CG LYS A 54 3.917 4.304 15.138 1.00 2.90 C ATOM 863 CD LYS A 54 4.582 5.480 15.856 1.00 3.58 C ATOM 864 CE LYS A 54 4.885 5.088 17.304 1.00 4.12 C ATOM 865 NZ LYS A 54 5.236 6.306 18.086 1.00 4.64 N ATOM 0 H LYS A 54 2.448 5.407 12.934 1.00 1.54 H new ATOM 0 HA LYS A 54 1.976 2.697 14.039 1.00 1.72 H new ATOM 0 HB2 LYS A 54 2.099 5.450 15.366 1.00 2.14 H new ATOM 0 HB3 LYS A 54 2.078 3.911 16.203 1.00 2.14 H new ATOM 0 HG2 LYS A 54 4.271 3.362 15.556 1.00 2.90 H new ATOM 0 HG3 LYS A 54 4.191 4.307 14.083 1.00 2.90 H new ATOM 0 HD2 LYS A 54 5.502 5.759 15.343 1.00 3.58 H new ATOM 0 HD3 LYS A 54 3.927 6.351 15.833 1.00 3.58 H new ATOM 0 HE2 LYS A 54 4.020 4.595 17.747 1.00 4.12 H new ATOM 0 HE3 LYS A 54 5.708 4.374 17.334 1.00 4.12 H new ATOM 0 HZ1 LYS A 54 5.442 6.039 19.070 1.00 4.64 H new ATOM 0 HZ2 LYS A 54 6.074 6.758 17.667 1.00 4.64 H new ATOM 0 HZ3 LYS A 54 4.438 6.972 18.068 1.00 4.64 H new ATOM 879 N SER A 55 -0.340 4.979 13.685 1.00 2.04 N ATOM 880 CA SER A 55 -1.814 5.192 13.772 1.00 2.46 C ATOM 881 C SER A 55 -2.530 4.224 12.827 1.00 2.02 C ATOM 882 O SER A 55 -3.207 3.310 13.259 1.00 2.91 O ATOM 883 CB SER A 55 -2.147 6.631 13.374 1.00 2.95 C ATOM 884 OG SER A 55 -3.551 6.756 13.194 1.00 3.46 O ATOM 0 H SER A 55 0.176 5.718 13.207 1.00 2.04 H new ATOM 0 HA SER A 55 -2.145 5.011 14.795 1.00 2.46 H new ATOM 0 HB2 SER A 55 -1.805 7.322 14.144 1.00 2.95 H new ATOM 0 HB3 SER A 55 -1.626 6.896 12.454 1.00 2.95 H new ATOM 0 HG SER A 55 -3.768 7.678 12.941 1.00 3.46 H new ATOM 890 N GLY A 56 -2.386 4.421 11.542 1.00 2.09 N ATOM 891 CA GLY A 56 -3.056 3.519 10.559 1.00 1.75 C ATOM 892 C GLY A 56 -4.101 4.312 9.772 1.00 1.34 C ATOM 893 O GLY A 56 -4.295 4.096 8.590 1.00 1.46 O ATOM 0 H GLY A 56 -1.831 5.171 11.130 1.00 2.09 H new ATOM 0 HA2 GLY A 56 -2.319 3.093 9.879 1.00 1.75 H new ATOM 0 HA3 GLY A 56 -3.530 2.686 11.078 1.00 1.75 H new ATOM 897 N ALA A 57 -4.770 5.231 10.420 1.00 1.13 N ATOM 898 CA ALA A 57 -5.804 6.050 9.721 1.00 1.02 C ATOM 899 C ALA A 57 -5.146 6.946 8.661 1.00 0.91 C ATOM 900 O ALA A 57 -5.819 7.494 7.808 1.00 0.93 O ATOM 901 CB ALA A 57 -6.535 6.925 10.742 1.00 1.22 C ATOM 0 H ALA A 57 -4.643 5.450 11.408 1.00 1.13 H new ATOM 0 HA ALA A 57 -6.512 5.382 9.231 1.00 1.02 H new ATOM 0 HB1 ALA A 57 -7.290 7.524 10.233 1.00 1.22 H new ATOM 0 HB2 ALA A 57 -7.016 6.291 11.487 1.00 1.22 H new ATOM 0 HB3 ALA A 57 -5.820 7.585 11.234 1.00 1.22 H new ATOM 907 N GLU A 58 -3.843 7.105 8.707 1.00 0.96 N ATOM 908 CA GLU A 58 -3.155 7.968 7.701 1.00 1.00 C ATOM 909 C GLU A 58 -3.300 7.348 6.309 1.00 0.80 C ATOM 910 O GLU A 58 -3.387 8.047 5.319 1.00 0.79 O ATOM 911 CB GLU A 58 -1.671 8.081 8.057 1.00 1.27 C ATOM 912 CG GLU A 58 -1.504 9.004 9.266 1.00 1.88 C ATOM 913 CD GLU A 58 -0.068 8.912 9.785 1.00 2.11 C ATOM 914 OE1 GLU A 58 0.838 9.198 9.019 1.00 3.01 O ATOM 915 OE2 GLU A 58 0.102 8.559 10.940 1.00 2.77 O ATOM 0 H GLU A 58 -3.230 6.673 9.398 1.00 0.96 H new ATOM 0 HA GLU A 58 -3.607 8.960 7.704 1.00 1.00 H new ATOM 0 HB2 GLU A 58 -1.264 7.095 8.280 1.00 1.27 H new ATOM 0 HB3 GLU A 58 -1.111 8.472 7.207 1.00 1.27 H new ATOM 0 HG2 GLU A 58 -1.736 10.032 8.987 1.00 1.88 H new ATOM 0 HG3 GLU A 58 -2.205 8.722 10.052 1.00 1.88 H new ATOM 922 N ALA A 59 -3.325 6.044 6.226 1.00 0.75 N ATOM 923 CA ALA A 59 -3.461 5.375 4.898 1.00 0.69 C ATOM 924 C ALA A 59 -4.839 5.676 4.294 1.00 0.71 C ATOM 925 O ALA A 59 -5.032 5.568 3.097 1.00 0.84 O ATOM 926 CB ALA A 59 -3.305 3.862 5.074 1.00 0.88 C ATOM 0 H ALA A 59 -3.257 5.411 7.023 1.00 0.75 H new ATOM 0 HA ALA A 59 -2.688 5.752 4.228 1.00 0.69 H new ATOM 0 HB1 ALA A 59 -3.404 3.371 4.106 1.00 0.88 H new ATOM 0 HB2 ALA A 59 -2.323 3.644 5.493 1.00 0.88 H new ATOM 0 HB3 ALA A 59 -4.077 3.493 5.749 1.00 0.88 H new ATOM 932 N LYS A 60 -5.799 6.040 5.108 1.00 0.79 N ATOM 933 CA LYS A 60 -7.166 6.333 4.582 1.00 0.96 C ATOM 934 C LYS A 60 -7.226 7.755 4.010 1.00 0.99 C ATOM 935 O LYS A 60 -7.795 7.981 2.958 1.00 1.19 O ATOM 936 CB LYS A 60 -8.184 6.196 5.721 1.00 1.14 C ATOM 937 CG LYS A 60 -9.447 5.496 5.208 1.00 1.73 C ATOM 938 CD LYS A 60 -9.392 4.010 5.567 1.00 2.60 C ATOM 939 CE LYS A 60 -9.526 3.842 7.083 1.00 2.77 C ATOM 940 NZ LYS A 60 -10.949 3.566 7.429 1.00 3.01 N ATOM 0 H LYS A 60 -5.693 6.147 6.117 1.00 0.79 H new ATOM 0 HA LYS A 60 -7.400 5.626 3.786 1.00 0.96 H new ATOM 0 HB2 LYS A 60 -7.750 5.626 6.542 1.00 1.14 H new ATOM 0 HB3 LYS A 60 -8.437 7.180 6.115 1.00 1.14 H new ATOM 0 HG2 LYS A 60 -10.333 5.954 5.648 1.00 1.73 H new ATOM 0 HG3 LYS A 60 -9.529 5.617 4.128 1.00 1.73 H new ATOM 0 HD2 LYS A 60 -10.193 3.473 5.059 1.00 2.60 H new ATOM 0 HD3 LYS A 60 -8.452 3.577 5.225 1.00 2.60 H new ATOM 0 HE2 LYS A 60 -8.892 3.024 7.426 1.00 2.77 H new ATOM 0 HE3 LYS A 60 -9.186 4.744 7.591 1.00 2.77 H new ATOM 0 HZ1 LYS A 60 -11.040 3.452 8.459 1.00 3.01 H new ATOM 0 HZ2 LYS A 60 -11.543 4.360 7.115 1.00 3.01 H new ATOM 0 HZ3 LYS A 60 -11.258 2.693 6.955 1.00 3.01 H new ATOM 954 N LYS A 61 -6.658 8.716 4.698 1.00 0.98 N ATOM 955 CA LYS A 61 -6.699 10.125 4.198 1.00 1.20 C ATOM 956 C LYS A 61 -5.864 10.260 2.920 1.00 1.05 C ATOM 957 O LYS A 61 -6.179 11.045 2.046 1.00 1.24 O ATOM 958 CB LYS A 61 -6.151 11.071 5.276 1.00 1.42 C ATOM 959 CG LYS A 61 -4.698 10.713 5.602 1.00 1.30 C ATOM 960 CD LYS A 61 -4.136 11.727 6.599 1.00 1.51 C ATOM 961 CE LYS A 61 -2.609 11.720 6.531 1.00 2.00 C ATOM 962 NZ LYS A 61 -2.087 13.057 6.931 1.00 2.50 N ATOM 0 H LYS A 61 -6.168 8.585 5.583 1.00 0.98 H new ATOM 0 HA LYS A 61 -7.732 10.389 3.973 1.00 1.20 H new ATOM 0 HB2 LYS A 61 -6.210 12.103 4.930 1.00 1.42 H new ATOM 0 HB3 LYS A 61 -6.762 11.001 6.176 1.00 1.42 H new ATOM 0 HG2 LYS A 61 -4.645 9.708 6.020 1.00 1.30 H new ATOM 0 HG3 LYS A 61 -4.099 10.712 4.691 1.00 1.30 H new ATOM 0 HD2 LYS A 61 -4.516 12.723 6.373 1.00 1.51 H new ATOM 0 HD3 LYS A 61 -4.466 11.481 7.608 1.00 1.51 H new ATOM 0 HE2 LYS A 61 -2.209 10.950 7.190 1.00 2.00 H new ATOM 0 HE3 LYS A 61 -2.281 11.477 5.520 1.00 2.00 H new ATOM 0 HZ1 LYS A 61 -1.048 13.052 6.885 1.00 2.50 H new ATOM 0 HZ2 LYS A 61 -2.459 13.782 6.285 1.00 2.50 H new ATOM 0 HZ3 LYS A 61 -2.389 13.271 7.903 1.00 2.50 H new ATOM 976 N LEU A 62 -4.798 9.505 2.811 1.00 0.82 N ATOM 977 CA LEU A 62 -3.931 9.589 1.595 1.00 0.85 C ATOM 978 C LEU A 62 -4.774 9.311 0.328 1.00 1.01 C ATOM 979 O LEU A 62 -5.279 8.217 0.177 1.00 1.27 O ATOM 980 CB LEU A 62 -2.824 8.538 1.696 1.00 0.91 C ATOM 981 CG LEU A 62 -1.917 8.858 2.888 1.00 1.12 C ATOM 982 CD1 LEU A 62 -1.237 7.571 3.379 1.00 1.29 C ATOM 983 CD2 LEU A 62 -0.851 9.878 2.467 1.00 1.19 C ATOM 0 H LEU A 62 -4.491 8.833 3.514 1.00 0.82 H new ATOM 0 HA LEU A 62 -3.497 10.587 1.530 1.00 0.85 H new ATOM 0 HB2 LEU A 62 -3.260 7.546 1.814 1.00 0.91 H new ATOM 0 HB3 LEU A 62 -2.240 8.521 0.776 1.00 0.91 H new ATOM 0 HG LEU A 62 -2.517 9.278 3.695 1.00 1.12 H new ATOM 0 HD11 LEU A 62 -0.592 7.801 4.227 1.00 1.29 H new ATOM 0 HD12 LEU A 62 -1.997 6.852 3.685 1.00 1.29 H new ATOM 0 HD13 LEU A 62 -0.639 7.145 2.573 1.00 1.29 H new ATOM 0 HD21 LEU A 62 -0.207 10.104 3.317 1.00 1.19 H new ATOM 0 HD22 LEU A 62 -0.251 9.464 1.657 1.00 1.19 H new ATOM 0 HD23 LEU A 62 -1.337 10.793 2.127 1.00 1.19 H new ATOM 995 N PRO A 63 -4.917 10.293 -0.556 1.00 1.10 N ATOM 996 CA PRO A 63 -5.708 10.101 -1.787 1.00 1.37 C ATOM 997 C PRO A 63 -5.103 8.977 -2.634 1.00 1.59 C ATOM 998 O PRO A 63 -4.078 9.150 -3.268 1.00 2.60 O ATOM 999 CB PRO A 63 -5.631 11.444 -2.529 1.00 1.54 C ATOM 1000 CG PRO A 63 -4.766 12.405 -1.676 1.00 1.55 C ATOM 1001 CD PRO A 63 -4.323 11.644 -0.418 1.00 1.25 C ATOM 0 HA PRO A 63 -6.739 9.817 -1.575 1.00 1.37 H new ATOM 0 HB2 PRO A 63 -5.192 11.310 -3.518 1.00 1.54 H new ATOM 0 HB3 PRO A 63 -6.629 11.857 -2.677 1.00 1.54 H new ATOM 0 HG2 PRO A 63 -3.899 12.744 -2.243 1.00 1.55 H new ATOM 0 HG3 PRO A 63 -5.336 13.293 -1.404 1.00 1.55 H new ATOM 0 HD2 PRO A 63 -3.236 11.592 -0.351 1.00 1.25 H new ATOM 0 HD3 PRO A 63 -4.675 12.139 0.487 1.00 1.25 H new ATOM 1009 N GLY A 64 -5.733 7.831 -2.649 1.00 1.49 N ATOM 1010 CA GLY A 64 -5.203 6.690 -3.452 1.00 1.80 C ATOM 1011 C GLY A 64 -5.325 5.398 -2.643 1.00 1.51 C ATOM 1012 O GLY A 64 -5.626 4.347 -3.180 1.00 1.73 O ATOM 0 H GLY A 64 -6.594 7.636 -2.138 1.00 1.49 H new ATOM 0 HA2 GLY A 64 -5.757 6.600 -4.386 1.00 1.80 H new ATOM 0 HA3 GLY A 64 -4.161 6.870 -3.715 1.00 1.80 H new ATOM 1016 N VAL A 65 -5.094 5.469 -1.358 1.00 1.34 N ATOM 1017 CA VAL A 65 -5.195 4.243 -0.503 1.00 1.39 C ATOM 1018 C VAL A 65 -6.435 4.367 0.385 1.00 1.54 C ATOM 1019 O VAL A 65 -6.856 5.457 0.726 1.00 2.17 O ATOM 1020 CB VAL A 65 -3.942 4.069 0.397 1.00 1.52 C ATOM 1021 CG1 VAL A 65 -3.541 2.592 0.423 1.00 1.65 C ATOM 1022 CG2 VAL A 65 -2.751 4.887 -0.126 1.00 1.71 C ATOM 0 H VAL A 65 -4.839 6.323 -0.861 1.00 1.34 H new ATOM 0 HA VAL A 65 -5.266 3.372 -1.155 1.00 1.39 H new ATOM 0 HB VAL A 65 -4.196 4.423 1.396 1.00 1.52 H new ATOM 0 HG11 VAL A 65 -2.661 2.465 1.054 1.00 1.65 H new ATOM 0 HG12 VAL A 65 -4.363 1.999 0.823 1.00 1.65 H new ATOM 0 HG13 VAL A 65 -3.312 2.259 -0.589 1.00 1.65 H new ATOM 0 HG21 VAL A 65 -1.893 4.740 0.530 1.00 1.71 H new ATOM 0 HG22 VAL A 65 -2.498 4.558 -1.134 1.00 1.71 H new ATOM 0 HG23 VAL A 65 -3.016 5.944 -0.145 1.00 1.71 H new ATOM 1032 N GLY A 66 -7.023 3.259 0.761 1.00 1.61 N ATOM 1033 CA GLY A 66 -8.238 3.307 1.629 1.00 1.93 C ATOM 1034 C GLY A 66 -9.387 2.562 0.949 1.00 1.44 C ATOM 1035 O GLY A 66 -10.522 3.000 0.971 1.00 2.64 O ATOM 0 H GLY A 66 -6.713 2.322 0.504 1.00 1.61 H new ATOM 0 HA2 GLY A 66 -8.023 2.856 2.598 1.00 1.93 H new ATOM 0 HA3 GLY A 66 -8.523 4.342 1.815 1.00 1.93 H new ATOM 1039 N THR A 67 -9.100 1.435 0.349 1.00 1.51 N ATOM 1040 CA THR A 67 -10.168 0.647 -0.334 1.00 2.13 C ATOM 1041 C THR A 67 -9.707 -0.807 -0.471 1.00 2.01 C ATOM 1042 O THR A 67 -9.356 -1.260 -1.543 1.00 3.46 O ATOM 1043 CB THR A 67 -10.436 1.241 -1.720 1.00 3.27 C ATOM 1044 OG1 THR A 67 -10.521 2.655 -1.617 1.00 3.42 O ATOM 1045 CG2 THR A 67 -11.751 0.686 -2.269 1.00 4.17 C ATOM 0 H THR A 67 -8.167 1.025 0.303 1.00 1.51 H new ATOM 0 HA THR A 67 -11.086 0.684 0.252 1.00 2.13 H new ATOM 0 HB THR A 67 -9.623 0.974 -2.395 1.00 3.27 H new ATOM 0 HG1 THR A 67 -10.862 2.899 -0.731 1.00 3.42 H new ATOM 0 HG21 THR A 67 -11.941 1.109 -3.255 1.00 4.17 H new ATOM 0 HG22 THR A 67 -11.684 -0.399 -2.347 1.00 4.17 H new ATOM 0 HG23 THR A 67 -12.567 0.952 -1.597 1.00 4.17 H new ATOM 1053 N LYS A 68 -9.694 -1.534 0.627 1.00 1.10 N ATOM 1054 CA LYS A 68 -9.250 -2.972 0.622 1.00 1.02 C ATOM 1055 C LYS A 68 -7.713 -3.074 0.570 1.00 0.91 C ATOM 1056 O LYS A 68 -7.165 -4.155 0.688 1.00 1.36 O ATOM 1057 CB LYS A 68 -9.856 -3.732 -0.573 1.00 1.45 C ATOM 1058 CG LYS A 68 -10.317 -5.126 -0.127 1.00 2.19 C ATOM 1059 CD LYS A 68 -11.840 -5.142 0.033 1.00 2.56 C ATOM 1060 CE LYS A 68 -12.488 -5.565 -1.286 1.00 3.04 C ATOM 1061 NZ LYS A 68 -12.403 -7.046 -1.429 1.00 4.06 N ATOM 0 H LYS A 68 -9.977 -1.185 1.543 1.00 1.10 H new ATOM 0 HA LYS A 68 -9.604 -3.426 1.547 1.00 1.02 H new ATOM 0 HB2 LYS A 68 -10.699 -3.174 -0.980 1.00 1.45 H new ATOM 0 HB3 LYS A 68 -9.118 -3.821 -1.370 1.00 1.45 H new ATOM 0 HG2 LYS A 68 -10.011 -5.872 -0.860 1.00 2.19 H new ATOM 0 HG3 LYS A 68 -9.840 -5.392 0.816 1.00 2.19 H new ATOM 0 HD2 LYS A 68 -12.125 -5.831 0.828 1.00 2.56 H new ATOM 0 HD3 LYS A 68 -12.196 -4.154 0.325 1.00 2.56 H new ATOM 0 HE2 LYS A 68 -13.530 -5.246 -1.310 1.00 3.04 H new ATOM 0 HE3 LYS A 68 -11.986 -5.079 -2.122 1.00 3.04 H new ATOM 0 HZ1 LYS A 68 -12.333 -7.294 -2.437 1.00 4.06 H new ATOM 0 HZ2 LYS A 68 -11.562 -7.396 -0.927 1.00 4.06 H new ATOM 0 HZ3 LYS A 68 -13.255 -7.483 -1.023 1.00 4.06 H new ATOM 1075 N ILE A 69 -7.009 -1.973 0.408 1.00 0.73 N ATOM 1076 CA ILE A 69 -5.518 -2.031 0.366 1.00 0.59 C ATOM 1077 C ILE A 69 -4.977 -1.836 1.782 1.00 0.69 C ATOM 1078 O ILE A 69 -3.963 -2.397 2.154 1.00 0.81 O ATOM 1079 CB ILE A 69 -4.987 -0.920 -0.543 1.00 0.62 C ATOM 1080 CG1 ILE A 69 -5.629 -1.037 -1.927 1.00 0.84 C ATOM 1081 CG2 ILE A 69 -3.468 -1.051 -0.678 1.00 0.71 C ATOM 1082 CD1 ILE A 69 -5.661 0.340 -2.590 1.00 2.34 C ATOM 0 H ILE A 69 -7.408 -1.040 0.304 1.00 0.73 H new ATOM 0 HA ILE A 69 -5.196 -2.996 -0.024 1.00 0.59 H new ATOM 0 HB ILE A 69 -5.233 0.049 -0.108 1.00 0.62 H new ATOM 0 HG12 ILE A 69 -5.065 -1.737 -2.544 1.00 0.84 H new ATOM 0 HG13 ILE A 69 -6.640 -1.434 -1.839 1.00 0.84 H new ATOM 0 HG21 ILE A 69 -3.091 -0.259 -1.325 1.00 0.71 H new ATOM 0 HG22 ILE A 69 -3.007 -0.966 0.306 1.00 0.71 H new ATOM 0 HG23 ILE A 69 -3.223 -2.021 -1.111 1.00 0.71 H new ATOM 0 HD11 ILE A 69 -6.118 0.258 -3.576 1.00 2.34 H new ATOM 0 HD12 ILE A 69 -6.244 1.026 -1.976 1.00 2.34 H new ATOM 0 HD13 ILE A 69 -4.644 0.719 -2.692 1.00 2.34 H new ATOM 1094 N ALA A 70 -5.653 -1.042 2.572 1.00 0.79 N ATOM 1095 CA ALA A 70 -5.201 -0.790 3.972 1.00 1.02 C ATOM 1096 C ALA A 70 -5.118 -2.112 4.744 1.00 1.09 C ATOM 1097 O ALA A 70 -4.397 -2.222 5.716 1.00 1.24 O ATOM 1098 CB ALA A 70 -6.200 0.140 4.663 1.00 1.17 C ATOM 0 H ALA A 70 -6.507 -0.553 2.304 1.00 0.79 H new ATOM 0 HA ALA A 70 -4.214 -0.327 3.953 1.00 1.02 H new ATOM 0 HB1 ALA A 70 -5.875 0.328 5.686 1.00 1.17 H new ATOM 0 HB2 ALA A 70 -6.254 1.084 4.121 1.00 1.17 H new ATOM 0 HB3 ALA A 70 -7.184 -0.328 4.675 1.00 1.17 H new ATOM 1104 N GLU A 71 -5.850 -3.114 4.318 1.00 1.09 N ATOM 1105 CA GLU A 71 -5.818 -4.430 5.025 1.00 1.27 C ATOM 1106 C GLU A 71 -4.392 -4.992 5.015 1.00 1.15 C ATOM 1107 O GLU A 71 -3.927 -5.545 5.995 1.00 1.23 O ATOM 1108 CB GLU A 71 -6.752 -5.411 4.312 1.00 1.46 C ATOM 1109 CG GLU A 71 -8.199 -5.125 4.717 1.00 1.75 C ATOM 1110 CD GLU A 71 -9.136 -6.068 3.961 1.00 2.87 C ATOM 1111 OE1 GLU A 71 -8.989 -7.269 4.116 1.00 3.74 O ATOM 1112 OE2 GLU A 71 -9.985 -5.573 3.238 1.00 3.70 O ATOM 0 H GLU A 71 -6.469 -3.075 3.509 1.00 1.09 H new ATOM 0 HA GLU A 71 -6.144 -4.292 6.056 1.00 1.27 H new ATOM 0 HB2 GLU A 71 -6.640 -5.316 3.232 1.00 1.46 H new ATOM 0 HB3 GLU A 71 -6.487 -6.436 4.571 1.00 1.46 H new ATOM 0 HG2 GLU A 71 -8.320 -5.259 5.792 1.00 1.75 H new ATOM 0 HG3 GLU A 71 -8.452 -4.088 4.495 1.00 1.75 H new ATOM 1119 N LYS A 72 -3.701 -4.858 3.913 1.00 1.04 N ATOM 1120 CA LYS A 72 -2.307 -5.386 3.830 1.00 1.02 C ATOM 1121 C LYS A 72 -1.336 -4.396 4.476 1.00 0.86 C ATOM 1122 O LYS A 72 -0.386 -4.786 5.129 1.00 0.85 O ATOM 1123 CB LYS A 72 -1.929 -5.589 2.362 1.00 1.18 C ATOM 1124 CG LYS A 72 -2.378 -6.980 1.907 1.00 1.48 C ATOM 1125 CD LYS A 72 -2.581 -6.983 0.391 1.00 1.58 C ATOM 1126 CE LYS A 72 -3.918 -6.322 0.053 1.00 2.51 C ATOM 1127 NZ LYS A 72 -4.410 -6.837 -1.256 1.00 3.49 N ATOM 0 H LYS A 72 -4.043 -4.405 3.065 1.00 1.04 H new ATOM 0 HA LYS A 72 -2.250 -6.338 4.358 1.00 1.02 H new ATOM 0 HB2 LYS A 72 -2.399 -4.823 1.745 1.00 1.18 H new ATOM 0 HB3 LYS A 72 -0.852 -5.483 2.235 1.00 1.18 H new ATOM 0 HG2 LYS A 72 -1.631 -7.723 2.186 1.00 1.48 H new ATOM 0 HG3 LYS A 72 -3.305 -7.256 2.409 1.00 1.48 H new ATOM 0 HD2 LYS A 72 -1.766 -6.449 -0.097 1.00 1.58 H new ATOM 0 HD3 LYS A 72 -2.563 -8.005 0.013 1.00 1.58 H new ATOM 0 HE2 LYS A 72 -4.647 -6.531 0.836 1.00 2.51 H new ATOM 0 HE3 LYS A 72 -3.800 -5.239 0.009 1.00 2.51 H new ATOM 0 HZ1 LYS A 72 -5.423 -6.624 -1.354 1.00 3.49 H new ATOM 0 HZ2 LYS A 72 -3.884 -6.381 -2.028 1.00 3.49 H new ATOM 0 HZ3 LYS A 72 -4.267 -7.866 -1.300 1.00 3.49 H new ATOM 1141 N ILE A 73 -1.566 -3.116 4.302 1.00 0.83 N ATOM 1142 CA ILE A 73 -0.651 -2.097 4.905 1.00 0.73 C ATOM 1143 C ILE A 73 -0.617 -2.268 6.427 1.00 0.63 C ATOM 1144 O ILE A 73 0.374 -1.967 7.065 1.00 0.58 O ATOM 1145 CB ILE A 73 -1.123 -0.688 4.526 1.00 0.83 C ATOM 1146 CG1 ILE A 73 -1.205 -0.593 2.993 1.00 1.08 C ATOM 1147 CG2 ILE A 73 -0.119 0.345 5.055 1.00 0.81 C ATOM 1148 CD1 ILE A 73 -1.569 0.831 2.562 1.00 1.24 C ATOM 0 H ILE A 73 -2.347 -2.734 3.769 1.00 0.83 H new ATOM 0 HA ILE A 73 0.358 -2.239 4.519 1.00 0.73 H new ATOM 0 HB ILE A 73 -2.102 -0.490 4.962 1.00 0.83 H new ATOM 0 HG12 ILE A 73 -0.249 -0.879 2.553 1.00 1.08 H new ATOM 0 HG13 ILE A 73 -1.951 -1.294 2.619 1.00 1.08 H new ATOM 0 HG21 ILE A 73 -0.453 1.347 4.787 1.00 0.81 H new ATOM 0 HG22 ILE A 73 -0.051 0.264 6.140 1.00 0.81 H new ATOM 0 HG23 ILE A 73 0.861 0.159 4.615 1.00 0.81 H new ATOM 0 HD11 ILE A 73 -1.623 0.879 1.474 1.00 1.24 H new ATOM 0 HD12 ILE A 73 -2.536 1.103 2.985 1.00 1.24 H new ATOM 0 HD13 ILE A 73 -0.808 1.525 2.919 1.00 1.24 H new ATOM 1160 N ASP A 74 -1.674 -2.776 7.008 1.00 0.82 N ATOM 1161 CA ASP A 74 -1.681 -2.996 8.484 1.00 0.80 C ATOM 1162 C ASP A 74 -1.122 -4.393 8.783 1.00 0.82 C ATOM 1163 O ASP A 74 -0.608 -4.647 9.856 1.00 0.88 O ATOM 1164 CB ASP A 74 -3.109 -2.873 9.032 1.00 0.81 C ATOM 1165 CG ASP A 74 -4.030 -3.889 8.350 1.00 2.97 C ATOM 1166 OD1 ASP A 74 -3.741 -5.071 8.428 1.00 4.48 O ATOM 1167 OD2 ASP A 74 -5.015 -3.466 7.772 1.00 3.99 O ATOM 0 H ASP A 74 -2.530 -3.047 6.525 1.00 0.82 H new ATOM 0 HA ASP A 74 -1.060 -2.241 8.967 1.00 0.80 H new ATOM 0 HB2 ASP A 74 -3.108 -3.039 10.109 1.00 0.81 H new ATOM 0 HB3 ASP A 74 -3.484 -1.863 8.865 1.00 0.81 H new ATOM 1172 N GLU A 75 -1.218 -5.301 7.836 1.00 0.86 N ATOM 1173 CA GLU A 75 -0.693 -6.683 8.053 1.00 0.95 C ATOM 1174 C GLU A 75 0.802 -6.631 8.385 1.00 1.03 C ATOM 1175 O GLU A 75 1.283 -7.386 9.211 1.00 1.13 O ATOM 1176 CB GLU A 75 -0.903 -7.510 6.782 1.00 1.04 C ATOM 1177 CG GLU A 75 -2.239 -8.249 6.869 1.00 1.37 C ATOM 1178 CD GLU A 75 -2.176 -9.519 6.018 1.00 1.91 C ATOM 1179 OE1 GLU A 75 -1.867 -9.407 4.844 1.00 2.72 O ATOM 1180 OE2 GLU A 75 -2.439 -10.582 6.556 1.00 2.83 O ATOM 0 H GLU A 75 -1.639 -5.140 6.921 1.00 0.86 H new ATOM 0 HA GLU A 75 -1.227 -7.142 8.885 1.00 0.95 H new ATOM 0 HB2 GLU A 75 -0.891 -6.861 5.907 1.00 1.04 H new ATOM 0 HB3 GLU A 75 -0.088 -8.223 6.661 1.00 1.04 H new ATOM 0 HG2 GLU A 75 -2.459 -8.504 7.906 1.00 1.37 H new ATOM 0 HG3 GLU A 75 -3.046 -7.605 6.521 1.00 1.37 H new ATOM 1187 N PHE A 76 1.538 -5.742 7.760 1.00 1.05 N ATOM 1188 CA PHE A 76 3.007 -5.646 8.061 1.00 1.20 C ATOM 1189 C PHE A 76 3.188 -4.649 9.203 1.00 0.97 C ATOM 1190 O PHE A 76 4.055 -4.790 10.044 1.00 1.09 O ATOM 1191 CB PHE A 76 3.847 -5.142 6.851 1.00 1.58 C ATOM 1192 CG PHE A 76 3.040 -5.024 5.578 1.00 1.32 C ATOM 1193 CD1 PHE A 76 2.425 -6.146 5.020 1.00 2.71 C ATOM 1194 CD2 PHE A 76 2.921 -3.777 4.955 1.00 1.52 C ATOM 1195 CE1 PHE A 76 1.689 -6.021 3.835 1.00 2.78 C ATOM 1196 CE2 PHE A 76 2.187 -3.651 3.775 1.00 1.83 C ATOM 1197 CZ PHE A 76 1.570 -4.773 3.213 1.00 1.78 C ATOM 0 H PHE A 76 1.192 -5.084 7.061 1.00 1.05 H new ATOM 0 HA PHE A 76 3.357 -6.647 8.313 1.00 1.20 H new ATOM 0 HB2 PHE A 76 4.276 -4.170 7.094 1.00 1.58 H new ATOM 0 HB3 PHE A 76 4.680 -5.825 6.684 1.00 1.58 H new ATOM 0 HD1 PHE A 76 2.517 -7.109 5.501 1.00 2.71 H new ATOM 0 HD2 PHE A 76 3.398 -2.910 5.388 1.00 1.52 H new ATOM 0 HE1 PHE A 76 1.213 -6.888 3.401 1.00 2.78 H new ATOM 0 HE2 PHE A 76 2.095 -2.687 3.296 1.00 1.83 H new ATOM 0 HZ PHE A 76 1.002 -4.677 2.300 1.00 1.78 H new ATOM 1207 N LEU A 77 2.384 -3.620 9.205 1.00 0.93 N ATOM 1208 CA LEU A 77 2.494 -2.564 10.247 1.00 1.15 C ATOM 1209 C LEU A 77 1.582 -2.885 11.441 1.00 1.25 C ATOM 1210 O LEU A 77 1.210 -2.003 12.193 1.00 1.76 O ATOM 1211 CB LEU A 77 2.080 -1.220 9.628 1.00 1.46 C ATOM 1212 CG LEU A 77 3.187 -0.682 8.700 1.00 1.31 C ATOM 1213 CD1 LEU A 77 4.458 -0.431 9.508 1.00 2.18 C ATOM 1214 CD2 LEU A 77 3.497 -1.684 7.583 1.00 2.84 C ATOM 0 H LEU A 77 1.646 -3.466 8.518 1.00 0.93 H new ATOM 0 HA LEU A 77 3.522 -2.516 10.605 1.00 1.15 H new ATOM 0 HB2 LEU A 77 1.155 -1.343 9.065 1.00 1.46 H new ATOM 0 HB3 LEU A 77 1.878 -0.497 10.418 1.00 1.46 H new ATOM 0 HG LEU A 77 2.836 0.248 8.254 1.00 1.31 H new ATOM 0 HD11 LEU A 77 5.239 -0.051 8.849 1.00 2.18 H new ATOM 0 HD12 LEU A 77 4.254 0.301 10.289 1.00 2.18 H new ATOM 0 HD13 LEU A 77 4.790 -1.364 9.963 1.00 2.18 H new ATOM 0 HD21 LEU A 77 4.281 -1.282 6.941 1.00 2.84 H new ATOM 0 HD22 LEU A 77 3.832 -2.624 8.020 1.00 2.84 H new ATOM 0 HD23 LEU A 77 2.598 -1.859 6.992 1.00 2.84 H new ATOM 1226 N ALA A 78 1.219 -4.132 11.623 1.00 1.04 N ATOM 1227 CA ALA A 78 0.333 -4.498 12.767 1.00 1.27 C ATOM 1228 C ALA A 78 1.190 -4.840 13.987 1.00 1.86 C ATOM 1229 O ALA A 78 1.092 -4.207 15.021 1.00 2.64 O ATOM 1230 CB ALA A 78 -0.517 -5.712 12.385 1.00 1.19 C ATOM 0 H ALA A 78 1.499 -4.911 11.027 1.00 1.04 H new ATOM 0 HA ALA A 78 -0.319 -3.657 13.005 1.00 1.27 H new ATOM 0 HB1 ALA A 78 -1.164 -5.980 13.220 1.00 1.19 H new ATOM 0 HB2 ALA A 78 -1.128 -5.469 11.515 1.00 1.19 H new ATOM 0 HB3 ALA A 78 0.135 -6.552 12.147 1.00 1.19 H new