USER MOD reduce.3.24.130724 H: found=0, std=0, add=511, rem=0, adj=9 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 -146:sc= -4.16! USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= -0.0471 X(o=-0.047,f=-0.2) USER MOD Single : A 34 HIS : no HD1:sc= -3.45 K(o=-3.4,f=-4.6!) USER MOD Single : A 35 LYS NZ :NH3+ -149:sc= -0.0156 (180deg=-2.19) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -0.0133 X(o=-0.013,f=-0.019) USER MOD Single : A 39 TYR OH : rot 33:sc= -0.966 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 TYR OH : rot 68:sc= 0.414 USER MOD Single : A 51 HIS : no HD1:sc= -4.11 K(o=-4.1,f=-2.7) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot 180:sc= -0.055 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+ -156:sc= -0.0987 (180deg=-0.756) USER MOD ----------------------------------------------------------------- ATOM 202 N GLY A 13 8.004 0.346 8.804 1.00 1.74 N ATOM 203 CA GLY A 13 8.125 1.146 7.550 1.00 1.59 C ATOM 204 C GLY A 13 8.280 0.209 6.351 1.00 1.40 C ATOM 205 O GLY A 13 9.216 0.323 5.582 1.00 2.54 O ATOM 0 HA2 GLY A 13 7.243 1.773 7.421 1.00 1.59 H new ATOM 0 HA3 GLY A 13 8.984 1.814 7.615 1.00 1.59 H new ATOM 209 N GLY A 14 7.365 -0.712 6.186 1.00 1.70 N ATOM 210 CA GLY A 14 7.448 -1.660 5.035 1.00 1.36 C ATOM 211 C GLY A 14 6.184 -1.536 4.181 1.00 1.10 C ATOM 212 O GLY A 14 5.759 -2.485 3.548 1.00 1.03 O ATOM 0 H GLY A 14 6.562 -0.848 6.800 1.00 1.70 H new ATOM 0 HA2 GLY A 14 8.330 -1.441 4.433 1.00 1.36 H new ATOM 0 HA3 GLY A 14 7.556 -2.682 5.399 1.00 1.36 H new ATOM 216 N ILE A 15 5.580 -0.375 4.163 1.00 1.10 N ATOM 217 CA ILE A 15 4.342 -0.177 3.361 1.00 0.89 C ATOM 218 C ILE A 15 4.669 -0.187 1.870 1.00 0.72 C ATOM 219 O ILE A 15 4.287 -1.081 1.147 1.00 0.70 O ATOM 220 CB ILE A 15 3.728 1.182 3.705 1.00 0.84 C ATOM 221 CG1 ILE A 15 3.422 1.253 5.198 1.00 1.18 C ATOM 222 CG2 ILE A 15 2.434 1.383 2.909 1.00 0.71 C ATOM 223 CD1 ILE A 15 2.947 2.665 5.531 1.00 1.43 C ATOM 0 H ILE A 15 5.897 0.449 4.675 1.00 1.10 H new ATOM 0 HA ILE A 15 3.647 -0.984 3.591 1.00 0.89 H new ATOM 0 HB ILE A 15 4.439 1.967 3.446 1.00 0.84 H new ATOM 0 HG12 ILE A 15 2.656 0.524 5.462 1.00 1.18 H new ATOM 0 HG13 ILE A 15 4.311 1.006 5.779 1.00 1.18 H new ATOM 0 HG21 ILE A 15 2.001 2.352 3.157 1.00 0.71 H new ATOM 0 HG22 ILE A 15 2.654 1.347 1.842 1.00 0.71 H new ATOM 0 HG23 ILE A 15 1.726 0.594 3.161 1.00 0.71 H new ATOM 0 HD11 ILE A 15 2.724 2.732 6.596 1.00 1.43 H new ATOM 0 HD12 ILE A 15 3.729 3.381 5.278 1.00 1.43 H new ATOM 0 HD13 ILE A 15 2.048 2.891 4.957 1.00 1.43 H new ATOM 235 N THR A 16 5.334 0.841 1.405 1.00 0.71 N ATOM 236 CA THR A 16 5.646 0.954 -0.041 1.00 0.64 C ATOM 237 C THR A 16 6.348 -0.308 -0.565 1.00 0.67 C ATOM 238 O THR A 16 6.326 -0.589 -1.747 1.00 0.66 O ATOM 239 CB THR A 16 6.560 2.162 -0.272 1.00 0.74 C ATOM 240 OG1 THR A 16 7.012 2.149 -1.619 1.00 0.81 O ATOM 241 CG2 THR A 16 7.769 2.098 0.669 1.00 0.90 C ATOM 0 H THR A 16 5.675 1.613 1.978 1.00 0.71 H new ATOM 0 HA THR A 16 4.706 1.076 -0.579 1.00 0.64 H new ATOM 0 HB THR A 16 6.004 3.078 -0.072 1.00 0.74 H new ATOM 0 HG1 THR A 16 7.924 2.506 -1.662 1.00 0.81 H new ATOM 0 HG21 THR A 16 8.411 2.962 0.496 1.00 0.90 H new ATOM 0 HG22 THR A 16 7.426 2.103 1.703 1.00 0.90 H new ATOM 0 HG23 THR A 16 8.331 1.184 0.478 1.00 0.90 H new ATOM 249 N ASP A 17 6.990 -1.053 0.301 1.00 0.77 N ATOM 250 CA ASP A 17 7.717 -2.278 -0.153 1.00 0.83 C ATOM 251 C ASP A 17 6.733 -3.407 -0.482 1.00 0.70 C ATOM 252 O ASP A 17 6.592 -3.799 -1.625 1.00 0.76 O ATOM 253 CB ASP A 17 8.670 -2.742 0.954 1.00 1.02 C ATOM 254 CG ASP A 17 9.942 -3.317 0.329 1.00 1.57 C ATOM 255 OD1 ASP A 17 10.436 -2.721 -0.614 1.00 2.00 O ATOM 256 OD2 ASP A 17 10.401 -4.343 0.805 1.00 2.96 O ATOM 0 H ASP A 17 7.042 -0.865 1.302 1.00 0.77 H new ATOM 0 HA ASP A 17 8.279 -2.034 -1.054 1.00 0.83 H new ATOM 0 HB2 ASP A 17 8.920 -1.906 1.607 1.00 1.02 H new ATOM 0 HB3 ASP A 17 8.184 -3.496 1.573 1.00 1.02 H new ATOM 261 N MET A 18 6.070 -3.942 0.509 1.00 0.71 N ATOM 262 CA MET A 18 5.111 -5.063 0.265 1.00 0.66 C ATOM 263 C MET A 18 3.964 -4.619 -0.656 1.00 0.58 C ATOM 264 O MET A 18 3.267 -5.445 -1.221 1.00 0.57 O ATOM 265 CB MET A 18 4.538 -5.535 1.602 1.00 0.80 C ATOM 266 CG MET A 18 4.234 -7.033 1.530 1.00 1.86 C ATOM 267 SD MET A 18 5.779 -7.968 1.652 1.00 2.35 S ATOM 268 CE MET A 18 5.422 -8.792 3.223 1.00 2.17 C ATOM 0 H MET A 18 6.151 -3.650 1.483 1.00 0.71 H new ATOM 0 HA MET A 18 5.646 -5.877 -0.224 1.00 0.66 H new ATOM 0 HB2 MET A 18 5.249 -5.336 2.404 1.00 0.80 H new ATOM 0 HB3 MET A 18 3.629 -4.980 1.836 1.00 0.80 H new ATOM 0 HG2 MET A 18 3.559 -7.317 2.338 1.00 1.86 H new ATOM 0 HG3 MET A 18 3.727 -7.268 0.594 1.00 1.86 H new ATOM 0 HE1 MET A 18 6.260 -9.434 3.496 1.00 2.17 H new ATOM 0 HE2 MET A 18 5.270 -8.043 4.000 1.00 2.17 H new ATOM 0 HE3 MET A 18 4.521 -9.396 3.120 1.00 2.17 H new ATOM 278 N LEU A 19 3.769 -3.332 -0.834 1.00 0.56 N ATOM 279 CA LEU A 19 2.675 -2.864 -1.735 1.00 0.53 C ATOM 280 C LEU A 19 3.178 -2.990 -3.166 1.00 0.49 C ATOM 281 O LEU A 19 2.472 -3.424 -4.057 1.00 0.50 O ATOM 282 CB LEU A 19 2.323 -1.402 -1.421 1.00 0.56 C ATOM 283 CG LEU A 19 0.837 -1.293 -1.066 1.00 0.65 C ATOM 284 CD1 LEU A 19 0.621 -1.764 0.373 1.00 2.14 C ATOM 285 CD2 LEU A 19 0.387 0.163 -1.197 1.00 1.75 C ATOM 0 H LEU A 19 4.318 -2.593 -0.396 1.00 0.56 H new ATOM 0 HA LEU A 19 1.775 -3.463 -1.593 1.00 0.53 H new ATOM 0 HB2 LEU A 19 2.932 -1.041 -0.592 1.00 0.56 H new ATOM 0 HB3 LEU A 19 2.549 -0.771 -2.281 1.00 0.56 H new ATOM 0 HG LEU A 19 0.255 -1.916 -1.745 1.00 0.65 H new ATOM 0 HD11 LEU A 19 -0.436 -1.687 0.626 1.00 2.14 H new ATOM 0 HD12 LEU A 19 0.942 -2.801 0.468 1.00 2.14 H new ATOM 0 HD13 LEU A 19 1.203 -1.140 1.051 1.00 2.14 H new ATOM 0 HD21 LEU A 19 -0.670 0.241 -0.944 1.00 1.75 H new ATOM 0 HD22 LEU A 19 0.969 0.786 -0.518 1.00 1.75 H new ATOM 0 HD23 LEU A 19 0.541 0.501 -2.222 1.00 1.75 H new ATOM 297 N VAL A 20 4.417 -2.637 -3.372 1.00 0.52 N ATOM 298 CA VAL A 20 5.023 -2.750 -4.721 1.00 0.55 C ATOM 299 C VAL A 20 5.204 -4.241 -5.065 1.00 0.54 C ATOM 300 O VAL A 20 5.358 -4.596 -6.216 1.00 0.57 O ATOM 301 CB VAL A 20 6.380 -2.033 -4.712 1.00 0.63 C ATOM 302 CG1 VAL A 20 7.088 -2.225 -6.051 1.00 0.74 C ATOM 303 CG2 VAL A 20 6.159 -0.539 -4.474 1.00 0.64 C ATOM 0 H VAL A 20 5.040 -2.271 -2.652 1.00 0.52 H new ATOM 0 HA VAL A 20 4.380 -2.290 -5.471 1.00 0.55 H new ATOM 0 HB VAL A 20 6.997 -2.453 -3.918 1.00 0.63 H new ATOM 0 HG11 VAL A 20 8.049 -1.711 -6.031 1.00 0.74 H new ATOM 0 HG12 VAL A 20 7.248 -3.288 -6.229 1.00 0.74 H new ATOM 0 HG13 VAL A 20 6.473 -1.812 -6.850 1.00 0.74 H new ATOM 0 HG21 VAL A 20 7.120 -0.026 -4.467 1.00 0.64 H new ATOM 0 HG22 VAL A 20 5.536 -0.132 -5.271 1.00 0.64 H new ATOM 0 HG23 VAL A 20 5.663 -0.393 -3.515 1.00 0.64 H new ATOM 313 N GLU A 21 5.185 -5.108 -4.076 1.00 0.58 N ATOM 314 CA GLU A 21 5.351 -6.565 -4.348 1.00 0.62 C ATOM 315 C GLU A 21 4.076 -7.099 -5.005 1.00 0.58 C ATOM 316 O GLU A 21 4.126 -7.785 -6.017 1.00 0.59 O ATOM 317 CB GLU A 21 5.602 -7.302 -3.027 1.00 0.75 C ATOM 318 CG GLU A 21 6.668 -8.380 -3.233 1.00 1.13 C ATOM 319 CD GLU A 21 8.057 -7.765 -3.051 1.00 2.11 C ATOM 320 OE1 GLU A 21 8.522 -7.726 -1.923 1.00 2.96 O ATOM 321 OE2 GLU A 21 8.632 -7.343 -4.041 1.00 3.47 O ATOM 0 H GLU A 21 5.061 -4.864 -3.093 1.00 0.58 H new ATOM 0 HA GLU A 21 6.198 -6.725 -5.015 1.00 0.62 H new ATOM 0 HB2 GLU A 21 5.927 -6.597 -2.262 1.00 0.75 H new ATOM 0 HB3 GLU A 21 4.677 -7.755 -2.671 1.00 0.75 H new ATOM 0 HG2 GLU A 21 6.522 -9.192 -2.521 1.00 1.13 H new ATOM 0 HG3 GLU A 21 6.577 -8.811 -4.230 1.00 1.13 H new ATOM 328 N LEU A 22 2.928 -6.786 -4.447 1.00 0.63 N ATOM 329 CA LEU A 22 1.651 -7.272 -5.054 1.00 0.70 C ATOM 330 C LEU A 22 1.542 -6.741 -6.483 1.00 0.62 C ATOM 331 O LEU A 22 1.065 -7.421 -7.368 1.00 0.68 O ATOM 332 CB LEU A 22 0.449 -6.791 -4.241 1.00 0.94 C ATOM 333 CG LEU A 22 -0.692 -7.810 -4.373 1.00 1.02 C ATOM 334 CD1 LEU A 22 -1.884 -7.353 -3.543 1.00 1.65 C ATOM 335 CD2 LEU A 22 -1.127 -7.923 -5.836 1.00 1.81 C ATOM 0 H LEU A 22 2.823 -6.220 -3.605 1.00 0.63 H new ATOM 0 HA LEU A 22 1.655 -8.362 -5.057 1.00 0.70 H new ATOM 0 HB2 LEU A 22 0.727 -6.673 -3.194 1.00 0.94 H new ATOM 0 HB3 LEU A 22 0.122 -5.814 -4.596 1.00 0.94 H new ATOM 0 HG LEU A 22 -0.339 -8.779 -4.019 1.00 1.02 H new ATOM 0 HD11 LEU A 22 -2.693 -8.078 -3.638 1.00 1.65 H new ATOM 0 HD12 LEU A 22 -1.590 -7.273 -2.497 1.00 1.65 H new ATOM 0 HD13 LEU A 22 -2.224 -6.381 -3.899 1.00 1.65 H new ATOM 0 HD21 LEU A 22 -1.937 -8.648 -5.920 1.00 1.81 H new ATOM 0 HD22 LEU A 22 -1.472 -6.951 -6.189 1.00 1.81 H new ATOM 0 HD23 LEU A 22 -0.283 -8.250 -6.442 1.00 1.81 H new ATOM 347 N ALA A 23 2.002 -5.540 -6.719 1.00 0.60 N ATOM 348 CA ALA A 23 1.950 -4.985 -8.101 1.00 0.68 C ATOM 349 C ALA A 23 2.979 -5.733 -8.955 1.00 0.66 C ATOM 350 O ALA A 23 2.806 -5.907 -10.146 1.00 0.76 O ATOM 351 CB ALA A 23 2.287 -3.494 -8.075 1.00 0.80 C ATOM 0 H ALA A 23 2.410 -4.923 -6.017 1.00 0.60 H new ATOM 0 HA ALA A 23 0.951 -5.109 -8.518 1.00 0.68 H new ATOM 0 HB1 ALA A 23 2.247 -3.094 -9.088 1.00 0.80 H new ATOM 0 HB2 ALA A 23 1.565 -2.969 -7.449 1.00 0.80 H new ATOM 0 HB3 ALA A 23 3.289 -3.354 -7.669 1.00 0.80 H new ATOM 357 N ASN A 24 4.044 -6.188 -8.339 1.00 0.62 N ATOM 358 CA ASN A 24 5.094 -6.943 -9.081 1.00 0.71 C ATOM 359 C ASN A 24 4.625 -8.384 -9.351 1.00 0.73 C ATOM 360 O ASN A 24 5.320 -9.142 -9.996 1.00 0.86 O ATOM 361 CB ASN A 24 6.378 -6.976 -8.250 1.00 0.79 C ATOM 362 CG ASN A 24 7.585 -7.125 -9.178 1.00 1.29 C ATOM 363 OD1 ASN A 24 7.954 -6.196 -9.867 1.00 1.90 O ATOM 364 ND2 ASN A 24 8.219 -8.265 -9.224 1.00 2.19 N ATOM 0 H ASN A 24 4.229 -6.065 -7.343 1.00 0.62 H new ATOM 0 HA ASN A 24 5.281 -6.446 -10.033 1.00 0.71 H new ATOM 0 HB2 ASN A 24 6.468 -6.061 -7.664 1.00 0.79 H new ATOM 0 HB3 ASN A 24 6.345 -7.805 -7.543 1.00 0.79 H new ATOM 0 HD21 ASN A 24 9.025 -8.376 -9.839 1.00 2.19 H new ATOM 0 HD22 ASN A 24 7.908 -9.045 -8.645 1.00 2.19 H new ATOM 371 N PHE A 25 3.454 -8.768 -8.859 1.00 0.69 N ATOM 372 CA PHE A 25 2.913 -10.162 -9.080 1.00 0.78 C ATOM 373 C PHE A 25 3.166 -10.623 -10.531 1.00 0.92 C ATOM 374 O PHE A 25 3.381 -11.791 -10.787 1.00 1.18 O ATOM 375 CB PHE A 25 1.401 -10.155 -8.786 1.00 0.73 C ATOM 376 CG PHE A 25 1.123 -10.875 -7.486 1.00 0.84 C ATOM 377 CD1 PHE A 25 1.809 -10.513 -6.322 1.00 1.94 C ATOM 378 CD2 PHE A 25 0.178 -11.907 -7.450 1.00 1.93 C ATOM 379 CE1 PHE A 25 1.550 -11.183 -5.120 1.00 2.04 C ATOM 380 CE2 PHE A 25 -0.081 -12.577 -6.251 1.00 2.07 C ATOM 381 CZ PHE A 25 0.605 -12.216 -5.085 1.00 1.27 C ATOM 0 H PHE A 25 2.845 -8.164 -8.307 1.00 0.69 H new ATOM 0 HA PHE A 25 3.422 -10.857 -8.412 1.00 0.78 H new ATOM 0 HB2 PHE A 25 1.038 -9.129 -8.727 1.00 0.73 H new ATOM 0 HB3 PHE A 25 0.862 -10.638 -9.601 1.00 0.73 H new ATOM 0 HD1 PHE A 25 2.538 -9.717 -6.350 1.00 1.94 H new ATOM 0 HD2 PHE A 25 -0.351 -12.186 -8.349 1.00 1.93 H new ATOM 0 HE1 PHE A 25 2.079 -10.903 -4.221 1.00 2.04 H new ATOM 0 HE2 PHE A 25 -0.810 -13.373 -6.224 1.00 2.07 H new ATOM 0 HZ PHE A 25 0.405 -12.734 -4.159 1.00 1.27 H new ATOM 391 N GLU A 26 3.173 -9.692 -11.460 1.00 0.93 N ATOM 392 CA GLU A 26 3.447 -10.000 -12.909 1.00 1.15 C ATOM 393 C GLU A 26 2.794 -11.312 -13.371 1.00 1.21 C ATOM 394 O GLU A 26 3.329 -12.002 -14.220 1.00 1.59 O ATOM 395 CB GLU A 26 4.965 -10.079 -13.133 1.00 1.44 C ATOM 396 CG GLU A 26 5.565 -11.223 -12.308 1.00 2.90 C ATOM 397 CD GLU A 26 7.015 -11.455 -12.736 1.00 3.49 C ATOM 398 OE1 GLU A 26 7.222 -12.183 -13.693 1.00 3.85 O ATOM 399 OE2 GLU A 26 7.896 -10.901 -12.098 1.00 4.25 O ATOM 0 H GLU A 26 2.996 -8.705 -11.271 1.00 0.93 H new ATOM 0 HA GLU A 26 3.010 -9.196 -13.500 1.00 1.15 H new ATOM 0 HB2 GLU A 26 5.176 -10.235 -14.191 1.00 1.44 H new ATOM 0 HB3 GLU A 26 5.431 -9.135 -12.851 1.00 1.44 H new ATOM 0 HG2 GLU A 26 5.522 -10.981 -11.246 1.00 2.90 H new ATOM 0 HG3 GLU A 26 4.982 -12.133 -12.451 1.00 2.90 H new ATOM 406 N LYS A 27 1.654 -11.662 -12.832 1.00 1.13 N ATOM 407 CA LYS A 27 0.993 -12.929 -13.262 1.00 1.30 C ATOM 408 C LYS A 27 -0.482 -12.918 -12.867 1.00 1.31 C ATOM 409 O LYS A 27 -1.359 -12.892 -13.710 1.00 1.45 O ATOM 410 CB LYS A 27 1.692 -14.118 -12.592 1.00 1.57 C ATOM 411 CG LYS A 27 1.725 -15.305 -13.560 1.00 2.00 C ATOM 412 CD LYS A 27 1.584 -16.610 -12.774 1.00 2.55 C ATOM 413 CE LYS A 27 1.268 -17.754 -13.739 1.00 3.29 C ATOM 414 NZ LYS A 27 0.590 -18.856 -12.999 1.00 4.20 N ATOM 0 H LYS A 27 1.156 -11.130 -12.118 1.00 1.13 H new ATOM 0 HA LYS A 27 1.067 -13.018 -14.346 1.00 1.30 H new ATOM 0 HB2 LYS A 27 2.706 -13.842 -12.304 1.00 1.57 H new ATOM 0 HB3 LYS A 27 1.166 -14.395 -11.678 1.00 1.57 H new ATOM 0 HG2 LYS A 27 0.918 -15.217 -14.287 1.00 2.00 H new ATOM 0 HG3 LYS A 27 2.660 -15.305 -14.120 1.00 2.00 H new ATOM 0 HD2 LYS A 27 2.505 -16.822 -12.231 1.00 2.55 H new ATOM 0 HD3 LYS A 27 0.791 -16.516 -12.032 1.00 2.55 H new ATOM 0 HE2 LYS A 27 0.629 -17.397 -14.546 1.00 3.29 H new ATOM 0 HE3 LYS A 27 2.186 -18.121 -14.198 1.00 3.29 H new ATOM 0 HZ1 LYS A 27 0.375 -19.634 -13.655 1.00 4.20 H new ATOM 0 HZ2 LYS A 27 1.215 -19.203 -12.244 1.00 4.20 H new ATOM 0 HZ3 LYS A 27 -0.294 -18.501 -12.581 1.00 4.20 H new ATOM 428 N ASN A 28 -0.760 -12.955 -11.592 1.00 1.35 N ATOM 429 CA ASN A 28 -2.178 -12.967 -11.128 1.00 1.60 C ATOM 430 C ASN A 28 -2.691 -11.539 -10.905 1.00 1.44 C ATOM 431 O ASN A 28 -3.712 -11.348 -10.269 1.00 1.75 O ATOM 432 CB ASN A 28 -2.260 -13.741 -9.811 1.00 1.86 C ATOM 433 CG ASN A 28 -3.592 -14.488 -9.739 1.00 2.52 C ATOM 434 OD1 ASN A 28 -3.930 -15.239 -10.632 1.00 3.51 O ATOM 435 ND2 ASN A 28 -4.370 -14.312 -8.705 1.00 2.92 N ATOM 0 H ASN A 28 -0.063 -12.978 -10.848 1.00 1.35 H new ATOM 0 HA ASN A 28 -2.795 -13.442 -11.891 1.00 1.60 H new ATOM 0 HB2 ASN A 28 -1.432 -14.446 -9.739 1.00 1.86 H new ATOM 0 HB3 ASN A 28 -2.169 -13.056 -8.968 1.00 1.86 H new ATOM 0 HD21 ASN A 28 -5.261 -14.805 -8.647 1.00 2.92 H new ATOM 0 HD22 ASN A 28 -4.087 -13.682 -7.955 1.00 2.92 H new ATOM 442 N VAL A 29 -2.002 -10.534 -11.402 1.00 1.40 N ATOM 443 CA VAL A 29 -2.477 -9.132 -11.183 1.00 1.41 C ATOM 444 C VAL A 29 -2.040 -8.226 -12.342 1.00 1.85 C ATOM 445 O VAL A 29 -2.815 -7.423 -12.830 1.00 2.68 O ATOM 446 CB VAL A 29 -1.895 -8.607 -9.863 1.00 1.01 C ATOM 447 CG1 VAL A 29 -2.454 -7.215 -9.563 1.00 1.22 C ATOM 448 CG2 VAL A 29 -2.285 -9.556 -8.729 1.00 1.09 C ATOM 0 H VAL A 29 -1.142 -10.625 -11.943 1.00 1.40 H new ATOM 0 HA VAL A 29 -3.566 -9.127 -11.137 1.00 1.41 H new ATOM 0 HB VAL A 29 -0.810 -8.550 -9.947 1.00 1.01 H new ATOM 0 HG11 VAL A 29 -2.036 -6.850 -8.625 1.00 1.22 H new ATOM 0 HG12 VAL A 29 -2.185 -6.533 -10.370 1.00 1.22 H new ATOM 0 HG13 VAL A 29 -3.540 -7.269 -9.480 1.00 1.22 H new ATOM 0 HG21 VAL A 29 -1.874 -9.188 -7.789 1.00 1.09 H new ATOM 0 HG22 VAL A 29 -3.371 -9.607 -8.655 1.00 1.09 H new ATOM 0 HG23 VAL A 29 -1.888 -10.550 -8.934 1.00 1.09 H new ATOM 496 N ILE A 33 -6.531 -5.173 -14.074 1.00 2.29 N ATOM 497 CA ILE A 33 -7.597 -5.499 -13.081 1.00 1.98 C ATOM 498 C ILE A 33 -7.875 -4.285 -12.189 1.00 2.08 C ATOM 499 O ILE A 33 -7.084 -3.363 -12.117 1.00 2.73 O ATOM 500 CB ILE A 33 -7.123 -6.668 -12.211 1.00 2.41 C ATOM 501 CG1 ILE A 33 -6.632 -7.816 -13.106 1.00 3.09 C ATOM 502 CG2 ILE A 33 -8.275 -7.157 -11.343 1.00 3.44 C ATOM 503 CD1 ILE A 33 -6.050 -8.943 -12.245 1.00 3.65 C ATOM 0 HA ILE A 33 -8.512 -5.769 -13.608 1.00 1.98 H new ATOM 0 HB ILE A 33 -6.304 -6.333 -11.574 1.00 2.41 H new ATOM 0 HG12 ILE A 33 -7.457 -8.197 -13.708 1.00 3.09 H new ATOM 0 HG13 ILE A 33 -5.875 -7.449 -13.799 1.00 3.09 H new ATOM 0 HG21 ILE A 33 -7.937 -7.988 -10.725 1.00 3.44 H new ATOM 0 HG22 ILE A 33 -8.618 -6.345 -10.703 1.00 3.44 H new ATOM 0 HG23 ILE A 33 -9.095 -7.488 -11.980 1.00 3.44 H new ATOM 0 HD11 ILE A 33 -5.705 -9.752 -12.889 1.00 3.65 H new ATOM 0 HD12 ILE A 33 -5.212 -8.560 -11.663 1.00 3.65 H new ATOM 0 HD13 ILE A 33 -6.819 -9.319 -11.570 1.00 3.65 H new ATOM 515 N HIS A 34 -8.995 -4.283 -11.502 1.00 2.17 N ATOM 516 CA HIS A 34 -9.323 -3.135 -10.603 1.00 2.46 C ATOM 517 C HIS A 34 -8.441 -3.214 -9.353 1.00 1.96 C ATOM 518 O HIS A 34 -7.833 -2.240 -8.955 1.00 2.34 O ATOM 519 CB HIS A 34 -10.806 -3.181 -10.205 1.00 3.30 C ATOM 520 CG HIS A 34 -11.159 -4.544 -9.673 1.00 3.39 C ATOM 521 ND1 HIS A 34 -11.023 -4.872 -8.334 1.00 4.39 N ATOM 522 CD2 HIS A 34 -11.649 -5.670 -10.287 1.00 3.33 C ATOM 523 CE1 HIS A 34 -11.424 -6.147 -8.185 1.00 4.54 C ATOM 524 NE2 HIS A 34 -11.816 -6.681 -9.345 1.00 3.94 N ATOM 0 H HIS A 34 -9.693 -5.026 -11.527 1.00 2.17 H new ATOM 0 HA HIS A 34 -9.135 -2.197 -11.126 1.00 2.46 H new ATOM 0 HB2 HIS A 34 -11.011 -2.423 -9.449 1.00 3.30 H new ATOM 0 HB3 HIS A 34 -11.429 -2.947 -11.068 1.00 3.30 H new ATOM 0 HD2 HIS A 34 -11.871 -5.758 -11.340 1.00 3.33 H new ATOM 0 HE1 HIS A 34 -11.429 -6.675 -7.243 1.00 4.54 H new ATOM 0 HE2 HIS A 34 -12.163 -7.627 -9.506 1.00 3.94 H new ATOM 532 N LYS A 35 -8.347 -4.374 -8.752 1.00 1.56 N ATOM 533 CA LYS A 35 -7.476 -4.530 -7.548 1.00 1.22 C ATOM 534 C LYS A 35 -6.008 -4.370 -7.969 1.00 0.89 C ATOM 535 O LYS A 35 -5.152 -4.056 -7.164 1.00 0.84 O ATOM 536 CB LYS A 35 -7.686 -5.923 -6.946 1.00 1.16 C ATOM 537 CG LYS A 35 -8.777 -5.857 -5.873 1.00 2.16 C ATOM 538 CD LYS A 35 -8.561 -6.982 -4.855 1.00 2.33 C ATOM 539 CE LYS A 35 -9.915 -7.507 -4.376 1.00 3.08 C ATOM 540 NZ LYS A 35 -10.746 -6.369 -3.885 1.00 3.99 N ATOM 0 H LYS A 35 -8.836 -5.220 -9.044 1.00 1.56 H new ATOM 0 HA LYS A 35 -7.731 -3.773 -6.806 1.00 1.22 H new ATOM 0 HB2 LYS A 35 -7.971 -6.629 -7.726 1.00 1.16 H new ATOM 0 HB3 LYS A 35 -6.755 -6.287 -6.511 1.00 1.16 H new ATOM 0 HG2 LYS A 35 -8.751 -4.889 -5.372 1.00 2.16 H new ATOM 0 HG3 LYS A 35 -9.761 -5.952 -6.333 1.00 2.16 H new ATOM 0 HD2 LYS A 35 -7.986 -7.790 -5.307 1.00 2.33 H new ATOM 0 HD3 LYS A 35 -7.982 -6.614 -4.008 1.00 2.33 H new ATOM 0 HE2 LYS A 35 -10.427 -8.020 -5.190 1.00 3.08 H new ATOM 0 HE3 LYS A 35 -9.772 -8.237 -3.579 1.00 3.08 H new ATOM 0 HZ1 LYS A 35 -11.374 -6.700 -3.125 1.00 3.99 H new ATOM 0 HZ2 LYS A 35 -10.126 -5.619 -3.519 1.00 3.99 H new ATOM 0 HZ3 LYS A 35 -11.318 -5.994 -4.668 1.00 3.99 H new ATOM 554 N TYR A 36 -5.720 -4.586 -9.229 1.00 0.88 N ATOM 555 CA TYR A 36 -4.330 -4.450 -9.739 1.00 0.76 C ATOM 556 C TYR A 36 -3.886 -2.983 -9.609 1.00 0.64 C ATOM 557 O TYR A 36 -2.772 -2.699 -9.214 1.00 0.72 O ATOM 558 CB TYR A 36 -4.334 -4.913 -11.211 1.00 1.06 C ATOM 559 CG TYR A 36 -3.084 -4.494 -11.953 1.00 1.24 C ATOM 560 CD1 TYR A 36 -1.827 -4.588 -11.346 1.00 1.63 C ATOM 561 CD2 TYR A 36 -3.196 -4.019 -13.264 1.00 2.56 C ATOM 562 CE1 TYR A 36 -0.684 -4.206 -12.050 1.00 1.73 C ATOM 563 CE2 TYR A 36 -2.054 -3.638 -13.969 1.00 2.87 C ATOM 564 CZ TYR A 36 -0.794 -3.731 -13.364 1.00 1.89 C ATOM 565 OH TYR A 36 0.336 -3.355 -14.060 1.00 2.27 O ATOM 0 H TYR A 36 -6.406 -4.856 -9.934 1.00 0.88 H new ATOM 0 HA TYR A 36 -3.628 -5.059 -9.169 1.00 0.76 H new ATOM 0 HB2 TYR A 36 -4.427 -5.998 -11.247 1.00 1.06 H new ATOM 0 HB3 TYR A 36 -5.208 -4.501 -11.716 1.00 1.06 H new ATOM 0 HD1 TYR A 36 -1.741 -4.956 -10.334 1.00 1.63 H new ATOM 0 HD2 TYR A 36 -4.167 -3.947 -13.731 1.00 2.56 H new ATOM 0 HE1 TYR A 36 0.287 -4.277 -11.582 1.00 1.73 H new ATOM 0 HE2 TYR A 36 -2.141 -3.271 -14.981 1.00 2.87 H new ATOM 0 HH TYR A 36 0.082 -3.051 -14.956 1.00 2.27 H new ATOM 575 N ASN A 37 -4.753 -2.057 -9.934 1.00 0.62 N ATOM 576 CA ASN A 37 -4.388 -0.611 -9.824 1.00 0.59 C ATOM 577 C ASN A 37 -4.558 -0.122 -8.375 1.00 0.52 C ATOM 578 O ASN A 37 -4.346 1.041 -8.084 1.00 0.60 O ATOM 579 CB ASN A 37 -5.295 0.208 -10.745 1.00 0.69 C ATOM 580 CG ASN A 37 -4.610 1.530 -11.095 1.00 2.00 C ATOM 581 OD1 ASN A 37 -4.912 2.557 -10.520 1.00 3.30 O ATOM 582 ND2 ASN A 37 -3.691 1.549 -12.022 1.00 3.02 N ATOM 0 H ASN A 37 -5.698 -2.240 -10.271 1.00 0.62 H new ATOM 0 HA ASN A 37 -3.346 -0.486 -10.117 1.00 0.59 H new ATOM 0 HB2 ASN A 37 -5.510 -0.354 -11.654 1.00 0.69 H new ATOM 0 HB3 ASN A 37 -6.250 0.400 -10.255 1.00 0.69 H new ATOM 0 HD21 ASN A 37 -3.227 2.425 -12.263 1.00 3.02 H new ATOM 0 HD22 ASN A 37 -3.436 0.688 -12.505 1.00 3.02 H new ATOM 589 N ALA A 38 -4.941 -0.991 -7.467 1.00 0.54 N ATOM 590 CA ALA A 38 -5.125 -0.575 -6.046 1.00 0.55 C ATOM 591 C ALA A 38 -3.773 -0.564 -5.330 1.00 0.48 C ATOM 592 O ALA A 38 -3.539 0.226 -4.437 1.00 0.52 O ATOM 593 CB ALA A 38 -6.053 -1.572 -5.349 1.00 0.68 C ATOM 0 H ALA A 38 -5.134 -1.975 -7.655 1.00 0.54 H new ATOM 0 HA ALA A 38 -5.559 0.425 -6.015 1.00 0.55 H new ATOM 0 HB1 ALA A 38 -6.192 -1.274 -4.310 1.00 0.68 H new ATOM 0 HB2 ALA A 38 -7.018 -1.586 -5.855 1.00 0.68 H new ATOM 0 HB3 ALA A 38 -5.611 -2.567 -5.385 1.00 0.68 H new ATOM 599 N TYR A 39 -2.889 -1.449 -5.708 1.00 0.48 N ATOM 600 CA TYR A 39 -1.545 -1.515 -5.048 1.00 0.53 C ATOM 601 C TYR A 39 -0.609 -0.510 -5.713 1.00 0.54 C ATOM 602 O TYR A 39 0.292 0.017 -5.092 1.00 0.57 O ATOM 603 CB TYR A 39 -0.944 -2.926 -5.185 1.00 0.61 C ATOM 604 CG TYR A 39 -2.040 -3.966 -5.152 1.00 0.63 C ATOM 605 CD1 TYR A 39 -2.905 -4.031 -4.056 1.00 1.66 C ATOM 606 CD2 TYR A 39 -2.201 -4.845 -6.226 1.00 1.56 C ATOM 607 CE1 TYR A 39 -3.934 -4.977 -4.033 1.00 1.72 C ATOM 608 CE2 TYR A 39 -3.227 -5.793 -6.204 1.00 1.54 C ATOM 609 CZ TYR A 39 -4.096 -5.861 -5.107 1.00 0.73 C ATOM 610 OH TYR A 39 -5.110 -6.795 -5.085 1.00 0.81 O ATOM 0 H TYR A 39 -3.038 -2.134 -6.449 1.00 0.48 H new ATOM 0 HA TYR A 39 -1.662 -1.281 -3.990 1.00 0.53 H new ATOM 0 HB2 TYR A 39 -0.388 -3.003 -6.119 1.00 0.61 H new ATOM 0 HB3 TYR A 39 -0.236 -3.108 -4.376 1.00 0.61 H new ATOM 0 HD1 TYR A 39 -2.778 -3.350 -3.227 1.00 1.66 H new ATOM 0 HD2 TYR A 39 -1.533 -4.792 -7.073 1.00 1.56 H new ATOM 0 HE1 TYR A 39 -4.604 -5.026 -3.187 1.00 1.72 H new ATOM 0 HE2 TYR A 39 -3.350 -6.474 -7.033 1.00 1.54 H new ATOM 0 HH TYR A 39 -5.884 -6.427 -4.610 1.00 0.81 H new ATOM 620 N ARG A 40 -0.817 -0.248 -6.975 1.00 0.58 N ATOM 621 CA ARG A 40 0.052 0.720 -7.698 1.00 0.63 C ATOM 622 C ARG A 40 -0.312 2.145 -7.270 1.00 0.55 C ATOM 623 O ARG A 40 0.541 3.006 -7.155 1.00 0.54 O ATOM 624 CB ARG A 40 -0.172 0.553 -9.201 1.00 0.78 C ATOM 625 CG ARG A 40 0.840 1.407 -9.972 1.00 0.91 C ATOM 626 CD ARG A 40 2.217 0.730 -9.957 1.00 1.17 C ATOM 627 NE ARG A 40 3.221 1.633 -9.294 1.00 2.45 N ATOM 628 CZ ARG A 40 3.404 2.881 -9.674 1.00 2.87 C ATOM 629 NH1 ARG A 40 2.872 3.346 -10.780 1.00 2.91 N ATOM 630 NH2 ARG A 40 4.181 3.656 -8.968 1.00 4.44 N ATOM 0 H ARG A 40 -1.557 -0.667 -7.539 1.00 0.58 H new ATOM 0 HA ARG A 40 1.100 0.535 -7.462 1.00 0.63 H new ATOM 0 HB2 ARG A 40 -0.065 -0.495 -9.480 1.00 0.78 H new ATOM 0 HB3 ARG A 40 -1.187 0.851 -9.462 1.00 0.78 H new ATOM 0 HG2 ARG A 40 0.504 1.544 -11.000 1.00 0.91 H new ATOM 0 HG3 ARG A 40 0.908 2.398 -9.524 1.00 0.91 H new ATOM 0 HD2 ARG A 40 2.160 -0.219 -9.424 1.00 1.17 H new ATOM 0 HD3 ARG A 40 2.533 0.505 -10.976 1.00 1.17 H new ATOM 0 HE ARG A 40 3.780 1.266 -8.523 1.00 2.45 H new ATOM 0 HH11 ARG A 40 2.302 2.737 -11.367 1.00 2.91 H new ATOM 0 HH12 ARG A 40 3.029 4.316 -11.053 1.00 2.91 H new ATOM 0 HH21 ARG A 40 4.639 3.294 -8.132 1.00 4.44 H new ATOM 0 HH22 ARG A 40 4.330 4.624 -9.252 1.00 4.44 H new ATOM 644 N LYS A 41 -1.575 2.395 -7.034 1.00 0.58 N ATOM 645 CA LYS A 41 -2.012 3.759 -6.614 1.00 0.58 C ATOM 646 C LYS A 41 -1.729 3.959 -5.121 1.00 0.50 C ATOM 647 O LYS A 41 -1.198 4.976 -4.715 1.00 0.48 O ATOM 648 CB LYS A 41 -3.512 3.914 -6.874 1.00 0.72 C ATOM 649 CG LYS A 41 -3.922 5.371 -6.657 1.00 1.58 C ATOM 650 CD LYS A 41 -5.141 5.693 -7.524 1.00 1.68 C ATOM 651 CE LYS A 41 -5.532 7.160 -7.335 1.00 2.86 C ATOM 652 NZ LYS A 41 -6.613 7.514 -8.297 1.00 3.19 N ATOM 0 H LYS A 41 -2.325 1.709 -7.115 1.00 0.58 H new ATOM 0 HA LYS A 41 -1.462 4.506 -7.186 1.00 0.58 H new ATOM 0 HB2 LYS A 41 -3.748 3.607 -7.893 1.00 0.72 H new ATOM 0 HB3 LYS A 41 -4.076 3.263 -6.206 1.00 0.72 H new ATOM 0 HG2 LYS A 41 -4.155 5.542 -5.606 1.00 1.58 H new ATOM 0 HG3 LYS A 41 -3.096 6.034 -6.912 1.00 1.58 H new ATOM 0 HD2 LYS A 41 -4.916 5.498 -8.573 1.00 1.68 H new ATOM 0 HD3 LYS A 41 -5.975 5.046 -7.252 1.00 1.68 H new ATOM 0 HE2 LYS A 41 -5.871 7.328 -6.313 1.00 2.86 H new ATOM 0 HE3 LYS A 41 -4.665 7.802 -7.493 1.00 2.86 H new ATOM 0 HZ1 LYS A 41 -6.879 8.511 -8.169 1.00 3.19 H new ATOM 0 HZ2 LYS A 41 -6.274 7.368 -9.269 1.00 3.19 H new ATOM 0 HZ3 LYS A 41 -7.442 6.910 -8.125 1.00 3.19 H new ATOM 666 N ALA A 42 -2.083 2.997 -4.303 1.00 0.50 N ATOM 667 CA ALA A 42 -1.840 3.130 -2.833 1.00 0.51 C ATOM 668 C ALA A 42 -0.342 3.297 -2.570 1.00 0.52 C ATOM 669 O ALA A 42 0.077 4.209 -1.891 1.00 0.70 O ATOM 670 CB ALA A 42 -2.338 1.882 -2.102 1.00 0.57 C ATOM 0 H ALA A 42 -2.529 2.126 -4.590 1.00 0.50 H new ATOM 0 HA ALA A 42 -2.379 4.004 -2.467 1.00 0.51 H new ATOM 0 HB1 ALA A 42 -2.156 1.990 -1.033 1.00 0.57 H new ATOM 0 HB2 ALA A 42 -3.407 1.760 -2.278 1.00 0.57 H new ATOM 0 HB3 ALA A 42 -1.807 1.006 -2.474 1.00 0.57 H new ATOM 676 N ALA A 43 0.463 2.417 -3.103 1.00 0.65 N ATOM 677 CA ALA A 43 1.937 2.508 -2.886 1.00 0.71 C ATOM 678 C ALA A 43 2.469 3.819 -3.468 1.00 0.61 C ATOM 679 O ALA A 43 3.465 4.347 -3.012 1.00 0.63 O ATOM 680 CB ALA A 43 2.622 1.331 -3.578 1.00 0.90 C ATOM 0 H ALA A 43 0.161 1.634 -3.683 1.00 0.65 H new ATOM 0 HA ALA A 43 2.146 2.480 -1.817 1.00 0.71 H new ATOM 0 HB1 ALA A 43 3.699 1.394 -3.422 1.00 0.90 H new ATOM 0 HB2 ALA A 43 2.249 0.396 -3.160 1.00 0.90 H new ATOM 0 HB3 ALA A 43 2.408 1.362 -4.646 1.00 0.90 H new ATOM 686 N SER A 44 1.820 4.344 -4.475 1.00 0.60 N ATOM 687 CA SER A 44 2.291 5.617 -5.092 1.00 0.61 C ATOM 688 C SER A 44 2.184 6.758 -4.076 1.00 0.46 C ATOM 689 O SER A 44 2.966 7.689 -4.097 1.00 0.47 O ATOM 690 CB SER A 44 1.428 5.942 -6.310 1.00 0.78 C ATOM 691 OG SER A 44 1.847 7.183 -6.864 1.00 1.44 O ATOM 0 H SER A 44 0.982 3.944 -4.897 1.00 0.60 H new ATOM 0 HA SER A 44 3.331 5.503 -5.398 1.00 0.61 H new ATOM 0 HB2 SER A 44 1.516 5.150 -7.054 1.00 0.78 H new ATOM 0 HB3 SER A 44 0.378 5.995 -6.023 1.00 0.78 H new ATOM 0 HG SER A 44 1.297 7.394 -7.647 1.00 1.44 H new ATOM 697 N VAL A 45 1.210 6.701 -3.199 1.00 0.42 N ATOM 698 CA VAL A 45 1.039 7.794 -2.193 1.00 0.36 C ATOM 699 C VAL A 45 1.823 7.484 -0.911 1.00 0.37 C ATOM 700 O VAL A 45 2.216 8.387 -0.196 1.00 0.63 O ATOM 701 CB VAL A 45 -0.457 7.961 -1.879 1.00 0.44 C ATOM 702 CG1 VAL A 45 -1.022 6.646 -1.345 1.00 0.51 C ATOM 703 CG2 VAL A 45 -0.663 9.058 -0.826 1.00 0.49 C ATOM 0 H VAL A 45 0.528 5.945 -3.137 1.00 0.42 H new ATOM 0 HA VAL A 45 1.431 8.723 -2.607 1.00 0.36 H new ATOM 0 HB VAL A 45 -0.974 8.242 -2.796 1.00 0.44 H new ATOM 0 HG11 VAL A 45 -2.082 6.769 -1.124 1.00 0.51 H new ATOM 0 HG12 VAL A 45 -0.896 5.865 -2.095 1.00 0.51 H new ATOM 0 HG13 VAL A 45 -0.492 6.365 -0.435 1.00 0.51 H new ATOM 0 HG21 VAL A 45 -1.727 9.164 -0.615 1.00 0.49 H new ATOM 0 HG22 VAL A 45 -0.136 8.787 0.089 1.00 0.49 H new ATOM 0 HG23 VAL A 45 -0.272 10.003 -1.204 1.00 0.49 H new ATOM 713 N ILE A 46 2.049 6.232 -0.609 1.00 0.41 N ATOM 714 CA ILE A 46 2.803 5.897 0.634 1.00 0.57 C ATOM 715 C ILE A 46 4.289 6.160 0.426 1.00 0.56 C ATOM 716 O ILE A 46 4.897 6.942 1.120 1.00 0.91 O ATOM 717 CB ILE A 46 2.640 4.412 0.983 1.00 0.83 C ATOM 718 CG1 ILE A 46 1.157 4.059 1.161 1.00 0.79 C ATOM 719 CG2 ILE A 46 3.412 4.098 2.279 1.00 1.83 C ATOM 720 CD1 ILE A 46 0.551 4.868 2.308 1.00 1.74 C ATOM 0 H ILE A 46 1.746 5.432 -1.165 1.00 0.41 H new ATOM 0 HA ILE A 46 2.408 6.516 1.439 1.00 0.57 H new ATOM 0 HB ILE A 46 3.042 3.814 0.166 1.00 0.83 H new ATOM 0 HG12 ILE A 46 0.615 4.263 0.238 1.00 0.79 H new ATOM 0 HG13 ILE A 46 1.052 2.993 1.364 1.00 0.79 H new ATOM 0 HG21 ILE A 46 3.295 3.043 2.526 1.00 1.83 H new ATOM 0 HG22 ILE A 46 4.469 4.322 2.136 1.00 1.83 H new ATOM 0 HG23 ILE A 46 3.019 4.706 3.093 1.00 1.83 H new ATOM 0 HD11 ILE A 46 -0.501 4.606 2.422 1.00 1.74 H new ATOM 0 HD12 ILE A 46 1.083 4.643 3.233 1.00 1.74 H new ATOM 0 HD13 ILE A 46 0.639 5.932 2.089 1.00 1.74 H new ATOM 732 N ALA A 47 4.882 5.468 -0.505 1.00 0.48 N ATOM 733 CA ALA A 47 6.347 5.617 -0.747 1.00 0.47 C ATOM 734 C ALA A 47 6.730 7.096 -0.896 1.00 0.48 C ATOM 735 O ALA A 47 7.847 7.485 -0.608 1.00 0.76 O ATOM 736 CB ALA A 47 6.721 4.834 -1.998 1.00 0.66 C ATOM 0 H ALA A 47 4.412 4.799 -1.115 1.00 0.48 H new ATOM 0 HA ALA A 47 6.897 5.222 0.108 1.00 0.47 H new ATOM 0 HB1 ALA A 47 7.790 4.936 -2.185 1.00 0.66 H new ATOM 0 HB2 ALA A 47 6.476 3.782 -1.855 1.00 0.66 H new ATOM 0 HB3 ALA A 47 6.165 5.223 -2.851 1.00 0.66 H new ATOM 742 N LYS A 48 5.802 7.926 -1.308 1.00 0.48 N ATOM 743 CA LYS A 48 6.100 9.382 -1.433 1.00 0.70 C ATOM 744 C LYS A 48 6.122 9.979 -0.022 1.00 0.77 C ATOM 745 O LYS A 48 7.022 10.710 0.345 1.00 1.04 O ATOM 746 CB LYS A 48 5.011 10.062 -2.270 1.00 0.85 C ATOM 747 CG LYS A 48 5.641 11.146 -3.147 1.00 1.44 C ATOM 748 CD LYS A 48 6.137 10.524 -4.455 1.00 2.24 C ATOM 749 CE LYS A 48 7.310 11.344 -4.996 1.00 2.92 C ATOM 750 NZ LYS A 48 7.953 10.610 -6.125 1.00 4.38 N ATOM 0 H LYS A 48 4.852 7.655 -1.562 1.00 0.48 H new ATOM 0 HA LYS A 48 7.061 9.535 -1.925 1.00 0.70 H new ATOM 0 HB2 LYS A 48 4.504 9.325 -2.893 1.00 0.85 H new ATOM 0 HB3 LYS A 48 4.257 10.501 -1.617 1.00 0.85 H new ATOM 0 HG2 LYS A 48 4.911 11.927 -3.358 1.00 1.44 H new ATOM 0 HG3 LYS A 48 6.470 11.618 -2.620 1.00 1.44 H new ATOM 0 HD2 LYS A 48 6.448 9.493 -4.285 1.00 2.24 H new ATOM 0 HD3 LYS A 48 5.330 10.497 -5.187 1.00 2.24 H new ATOM 0 HE2 LYS A 48 6.960 12.319 -5.335 1.00 2.92 H new ATOM 0 HE3 LYS A 48 8.037 11.524 -4.204 1.00 2.92 H new ATOM 0 HZ1 LYS A 48 8.750 11.168 -6.492 1.00 4.38 H new ATOM 0 HZ2 LYS A 48 8.301 9.690 -5.788 1.00 4.38 H new ATOM 0 HZ3 LYS A 48 7.257 10.460 -6.883 1.00 4.38 H new ATOM 764 N TYR A 49 5.140 9.640 0.775 1.00 0.81 N ATOM 765 CA TYR A 49 5.083 10.140 2.178 1.00 1.14 C ATOM 766 C TYR A 49 5.975 9.201 3.037 1.00 0.79 C ATOM 767 O TYR A 49 6.429 8.199 2.528 1.00 0.82 O ATOM 768 CB TYR A 49 3.574 10.231 2.578 1.00 1.99 C ATOM 769 CG TYR A 49 3.138 9.357 3.747 1.00 1.02 C ATOM 770 CD1 TYR A 49 3.208 7.967 3.661 1.00 1.93 C ATOM 771 CD2 TYR A 49 2.601 9.955 4.898 1.00 2.02 C ATOM 772 CE1 TYR A 49 2.752 7.175 4.722 1.00 2.72 C ATOM 773 CE2 TYR A 49 2.156 9.165 5.961 1.00 2.27 C ATOM 774 CZ TYR A 49 2.230 7.774 5.873 1.00 2.41 C ATOM 775 OH TYR A 49 1.783 6.991 6.918 1.00 3.59 O ATOM 0 H TYR A 49 4.367 9.030 0.508 1.00 0.81 H new ATOM 0 HA TYR A 49 5.484 11.142 2.329 1.00 1.14 H new ATOM 0 HB2 TYR A 49 3.345 11.269 2.821 1.00 1.99 H new ATOM 0 HB3 TYR A 49 2.972 9.967 1.709 1.00 1.99 H new ATOM 0 HD1 TYR A 49 3.614 7.501 2.775 1.00 1.93 H new ATOM 0 HD2 TYR A 49 2.532 11.031 4.962 1.00 2.02 H new ATOM 0 HE1 TYR A 49 2.804 6.099 4.651 1.00 2.72 H new ATOM 0 HE2 TYR A 49 1.755 9.630 6.850 1.00 2.27 H new ATOM 0 HH TYR A 49 2.544 6.534 7.334 1.00 3.59 H new ATOM 785 N PRO A 50 6.284 9.570 4.272 1.00 0.84 N ATOM 786 CA PRO A 50 7.189 8.759 5.146 1.00 0.83 C ATOM 787 C PRO A 50 6.705 7.322 5.514 1.00 0.96 C ATOM 788 O PRO A 50 7.175 6.791 6.500 1.00 1.39 O ATOM 789 CB PRO A 50 7.338 9.596 6.429 1.00 1.02 C ATOM 790 CG PRO A 50 6.488 10.880 6.269 1.00 1.21 C ATOM 791 CD PRO A 50 5.812 10.829 4.893 1.00 1.22 C ATOM 0 HA PRO A 50 8.113 8.573 4.598 1.00 0.83 H new ATOM 0 HB2 PRO A 50 7.005 9.025 7.296 1.00 1.02 H new ATOM 0 HB3 PRO A 50 8.384 9.851 6.597 1.00 1.02 H new ATOM 0 HG2 PRO A 50 5.740 10.944 7.059 1.00 1.21 H new ATOM 0 HG3 PRO A 50 7.116 11.767 6.353 1.00 1.21 H new ATOM 0 HD2 PRO A 50 4.726 10.838 4.988 1.00 1.22 H new ATOM 0 HD3 PRO A 50 6.086 11.693 4.288 1.00 1.22 H new ATOM 799 N HIS A 51 5.827 6.674 4.755 1.00 0.97 N ATOM 800 CA HIS A 51 5.381 5.270 5.076 1.00 1.17 C ATOM 801 C HIS A 51 5.132 5.069 6.582 1.00 1.23 C ATOM 802 O HIS A 51 4.977 6.020 7.323 1.00 1.88 O ATOM 803 CB HIS A 51 6.432 4.274 4.551 1.00 1.54 C ATOM 804 CG HIS A 51 7.763 4.512 5.209 1.00 1.69 C ATOM 805 ND1 HIS A 51 8.797 5.172 4.562 1.00 1.93 N ATOM 806 CD2 HIS A 51 8.246 4.187 6.451 1.00 3.46 C ATOM 807 CE1 HIS A 51 9.840 5.222 5.411 1.00 3.09 C ATOM 808 NE2 HIS A 51 9.558 4.635 6.577 1.00 4.19 N ATOM 0 H HIS A 51 5.399 7.069 3.918 1.00 0.97 H new ATOM 0 HA HIS A 51 4.427 5.090 4.580 1.00 1.17 H new ATOM 0 HB2 HIS A 51 6.102 3.253 4.745 1.00 1.54 H new ATOM 0 HB3 HIS A 51 6.531 4.377 3.470 1.00 1.54 H new ATOM 0 HD2 HIS A 51 7.692 3.663 7.216 1.00 3.46 H new ATOM 0 HE1 HIS A 51 10.789 5.681 5.178 1.00 3.09 H new ATOM 0 HE2 HIS A 51 10.172 4.536 7.386 1.00 4.19 H new ATOM 816 N LYS A 52 5.082 3.836 7.031 1.00 1.09 N ATOM 817 CA LYS A 52 4.832 3.552 8.476 1.00 1.27 C ATOM 818 C LYS A 52 3.446 4.069 8.877 1.00 1.54 C ATOM 819 O LYS A 52 3.164 5.249 8.796 1.00 2.38 O ATOM 820 CB LYS A 52 5.902 4.229 9.340 1.00 1.76 C ATOM 821 CG LYS A 52 5.734 3.796 10.798 1.00 2.42 C ATOM 822 CD LYS A 52 6.285 4.886 11.719 1.00 2.99 C ATOM 823 CE LYS A 52 7.799 5.000 11.528 1.00 3.20 C ATOM 824 NZ LYS A 52 8.235 6.391 11.836 1.00 4.32 N ATOM 0 H LYS A 52 5.205 3.008 6.449 1.00 1.09 H new ATOM 0 HA LYS A 52 4.875 2.474 8.634 1.00 1.27 H new ATOM 0 HB2 LYS A 52 6.896 3.960 8.983 1.00 1.76 H new ATOM 0 HB3 LYS A 52 5.817 5.313 9.260 1.00 1.76 H new ATOM 0 HG2 LYS A 52 4.681 3.618 11.017 1.00 2.42 H new ATOM 0 HG3 LYS A 52 6.259 2.857 10.973 1.00 2.42 H new ATOM 0 HD2 LYS A 52 5.807 5.840 11.497 1.00 2.99 H new ATOM 0 HD3 LYS A 52 6.056 4.649 12.758 1.00 2.99 H new ATOM 0 HE2 LYS A 52 8.313 4.294 12.180 1.00 3.20 H new ATOM 0 HE3 LYS A 52 8.068 4.742 10.504 1.00 3.20 H new ATOM 0 HZ1 LYS A 52 9.264 6.469 11.706 1.00 4.32 H new ATOM 0 HZ2 LYS A 52 7.754 7.055 11.196 1.00 4.32 H new ATOM 0 HZ3 LYS A 52 7.992 6.621 12.821 1.00 4.32 H new ATOM 838 N ILE A 53 2.581 3.188 9.313 1.00 1.75 N ATOM 839 CA ILE A 53 1.210 3.617 9.724 1.00 2.18 C ATOM 840 C ILE A 53 1.024 3.371 11.224 1.00 1.89 C ATOM 841 O ILE A 53 1.667 2.517 11.805 1.00 1.68 O ATOM 842 CB ILE A 53 0.163 2.821 8.939 1.00 2.66 C ATOM 843 CG1 ILE A 53 0.456 1.323 9.063 1.00 3.12 C ATOM 844 CG2 ILE A 53 0.211 3.228 7.466 1.00 3.15 C ATOM 845 CD1 ILE A 53 -0.856 0.540 9.007 1.00 4.15 C ATOM 0 H ILE A 53 2.766 2.189 9.402 1.00 1.75 H new ATOM 0 HA ILE A 53 1.086 4.679 9.513 1.00 2.18 H new ATOM 0 HB ILE A 53 -0.827 3.031 9.343 1.00 2.66 H new ATOM 0 HG12 ILE A 53 1.117 1.003 8.258 1.00 3.12 H new ATOM 0 HG13 ILE A 53 0.974 1.119 10.000 1.00 3.12 H new ATOM 0 HG21 ILE A 53 -0.534 2.661 6.908 1.00 3.15 H new ATOM 0 HG22 ILE A 53 -0.001 4.293 7.376 1.00 3.15 H new ATOM 0 HG23 ILE A 53 1.202 3.020 7.063 1.00 3.15 H new ATOM 0 HD11 ILE A 53 -0.647 -0.526 9.095 1.00 4.15 H new ATOM 0 HD12 ILE A 53 -1.502 0.853 9.828 1.00 4.15 H new ATOM 0 HD13 ILE A 53 -1.356 0.735 8.058 1.00 4.15 H new ATOM 857 N LYS A 54 0.151 4.118 11.852 1.00 2.44 N ATOM 858 CA LYS A 54 -0.083 3.940 13.315 1.00 2.43 C ATOM 859 C LYS A 54 -1.193 2.909 13.536 1.00 2.19 C ATOM 860 O LYS A 54 -0.974 1.868 14.126 1.00 2.27 O ATOM 861 CB LYS A 54 -0.499 5.279 13.932 1.00 3.40 C ATOM 862 CG LYS A 54 0.724 5.964 14.551 1.00 3.50 C ATOM 863 CD LYS A 54 0.777 5.664 16.052 1.00 3.59 C ATOM 864 CE LYS A 54 0.101 6.798 16.825 1.00 4.88 C ATOM 865 NZ LYS A 54 -0.285 6.314 18.180 1.00 5.36 N ATOM 0 H LYS A 54 -0.411 4.846 11.411 1.00 2.44 H new ATOM 0 HA LYS A 54 0.835 3.590 13.788 1.00 2.43 H new ATOM 0 HB2 LYS A 54 -0.940 5.921 13.169 1.00 3.40 H new ATOM 0 HB3 LYS A 54 -1.262 5.118 14.693 1.00 3.40 H new ATOM 0 HG2 LYS A 54 1.635 5.611 14.067 1.00 3.50 H new ATOM 0 HG3 LYS A 54 0.672 7.040 14.387 1.00 3.50 H new ATOM 0 HD2 LYS A 54 0.277 4.718 16.262 1.00 3.59 H new ATOM 0 HD3 LYS A 54 1.812 5.556 16.375 1.00 3.59 H new ATOM 0 HE2 LYS A 54 0.778 7.648 16.910 1.00 4.88 H new ATOM 0 HE3 LYS A 54 -0.781 7.145 16.286 1.00 4.88 H new ATOM 0 HZ1 LYS A 54 -0.745 7.085 18.706 1.00 5.36 H new ATOM 0 HZ2 LYS A 54 -0.945 5.515 18.088 1.00 5.36 H new ATOM 0 HZ3 LYS A 54 0.565 6.004 18.693 1.00 5.36 H new ATOM 879 N SER A 55 -2.384 3.195 13.071 1.00 2.44 N ATOM 880 CA SER A 55 -3.514 2.239 13.255 1.00 2.63 C ATOM 881 C SER A 55 -4.128 1.895 11.895 1.00 2.48 C ATOM 882 O SER A 55 -4.430 0.750 11.617 1.00 3.65 O ATOM 883 CB SER A 55 -4.580 2.876 14.147 1.00 3.36 C ATOM 884 OG SER A 55 -5.022 4.092 13.556 1.00 3.57 O ATOM 0 H SER A 55 -2.621 4.052 12.571 1.00 2.44 H new ATOM 0 HA SER A 55 -3.141 1.328 13.723 1.00 2.63 H new ATOM 0 HB2 SER A 55 -5.420 2.193 14.273 1.00 3.36 H new ATOM 0 HB3 SER A 55 -4.173 3.068 15.140 1.00 3.36 H new ATOM 0 HG SER A 55 -5.707 4.502 14.125 1.00 3.57 H new ATOM 890 N GLY A 56 -4.316 2.877 11.051 1.00 1.68 N ATOM 891 CA GLY A 56 -4.915 2.610 9.708 1.00 1.70 C ATOM 892 C GLY A 56 -5.530 3.895 9.145 1.00 1.42 C ATOM 893 O GLY A 56 -5.648 4.057 7.946 1.00 1.47 O ATOM 0 H GLY A 56 -4.081 3.853 11.234 1.00 1.68 H new ATOM 0 HA2 GLY A 56 -4.151 2.234 9.028 1.00 1.70 H new ATOM 0 HA3 GLY A 56 -5.679 1.836 9.788 1.00 1.70 H new ATOM 897 N ALA A 57 -5.925 4.807 9.999 1.00 1.37 N ATOM 898 CA ALA A 57 -6.535 6.084 9.516 1.00 1.26 C ATOM 899 C ALA A 57 -5.538 6.839 8.626 1.00 1.00 C ATOM 900 O ALA A 57 -5.924 7.641 7.797 1.00 0.99 O ATOM 901 CB ALA A 57 -6.902 6.956 10.717 1.00 1.34 C ATOM 0 H ALA A 57 -5.851 4.721 11.013 1.00 1.37 H new ATOM 0 HA ALA A 57 -7.430 5.856 8.937 1.00 1.26 H new ATOM 0 HB1 ALA A 57 -7.347 7.888 10.368 1.00 1.34 H new ATOM 0 HB2 ALA A 57 -7.617 6.426 11.346 1.00 1.34 H new ATOM 0 HB3 ALA A 57 -6.004 7.177 11.294 1.00 1.34 H new ATOM 907 N GLU A 58 -4.261 6.591 8.796 1.00 0.91 N ATOM 908 CA GLU A 58 -3.239 7.297 7.966 1.00 0.76 C ATOM 909 C GLU A 58 -3.451 6.969 6.485 1.00 0.66 C ATOM 910 O GLU A 58 -3.262 7.806 5.625 1.00 0.59 O ATOM 911 CB GLU A 58 -1.841 6.845 8.395 1.00 0.97 C ATOM 912 CG GLU A 58 -1.494 7.471 9.746 1.00 1.59 C ATOM 913 CD GLU A 58 -0.903 8.865 9.526 1.00 2.10 C ATOM 914 OE1 GLU A 58 0.269 8.943 9.196 1.00 2.73 O ATOM 915 OE2 GLU A 58 -1.630 9.830 9.691 1.00 3.30 O ATOM 0 H GLU A 58 -3.884 5.929 9.475 1.00 0.91 H new ATOM 0 HA GLU A 58 -3.339 8.373 8.110 1.00 0.76 H new ATOM 0 HB2 GLU A 58 -1.805 5.758 8.466 1.00 0.97 H new ATOM 0 HB3 GLU A 58 -1.106 7.140 7.646 1.00 0.97 H new ATOM 0 HG2 GLU A 58 -2.387 7.537 10.368 1.00 1.59 H new ATOM 0 HG3 GLU A 58 -0.780 6.842 10.278 1.00 1.59 H new ATOM 922 N ALA A 59 -3.838 5.755 6.185 1.00 0.85 N ATOM 923 CA ALA A 59 -4.063 5.363 4.761 1.00 0.88 C ATOM 924 C ALA A 59 -5.276 6.110 4.196 1.00 0.93 C ATOM 925 O ALA A 59 -5.377 6.324 3.003 1.00 0.99 O ATOM 926 CB ALA A 59 -4.313 3.855 4.684 1.00 1.18 C ATOM 0 H ALA A 59 -4.008 5.016 6.867 1.00 0.85 H new ATOM 0 HA ALA A 59 -3.181 5.621 4.175 1.00 0.88 H new ATOM 0 HB1 ALA A 59 -4.478 3.566 3.646 1.00 1.18 H new ATOM 0 HB2 ALA A 59 -3.447 3.322 5.076 1.00 1.18 H new ATOM 0 HB3 ALA A 59 -5.193 3.601 5.275 1.00 1.18 H new ATOM 932 N LYS A 60 -6.196 6.500 5.042 1.00 1.04 N ATOM 933 CA LYS A 60 -7.406 7.227 4.556 1.00 1.26 C ATOM 934 C LYS A 60 -7.021 8.635 4.097 1.00 1.17 C ATOM 935 O LYS A 60 -7.517 9.126 3.099 1.00 1.35 O ATOM 936 CB LYS A 60 -8.428 7.326 5.691 1.00 1.52 C ATOM 937 CG LYS A 60 -9.356 6.110 5.652 1.00 1.54 C ATOM 938 CD LYS A 60 -9.994 5.912 7.029 1.00 1.78 C ATOM 939 CE LYS A 60 -10.587 4.504 7.120 1.00 2.27 C ATOM 940 NZ LYS A 60 -10.630 4.076 8.547 1.00 3.14 N ATOM 0 H LYS A 60 -6.160 6.346 6.050 1.00 1.04 H new ATOM 0 HA LYS A 60 -7.838 6.682 3.716 1.00 1.26 H new ATOM 0 HB2 LYS A 60 -7.916 7.375 6.652 1.00 1.52 H new ATOM 0 HB3 LYS A 60 -9.009 8.243 5.592 1.00 1.52 H new ATOM 0 HG2 LYS A 60 -10.130 6.254 4.898 1.00 1.54 H new ATOM 0 HG3 LYS A 60 -8.795 5.220 5.368 1.00 1.54 H new ATOM 0 HD2 LYS A 60 -9.248 6.055 7.811 1.00 1.78 H new ATOM 0 HD3 LYS A 60 -10.773 6.657 7.191 1.00 1.78 H new ATOM 0 HE2 LYS A 60 -11.591 4.492 6.695 1.00 2.27 H new ATOM 0 HE3 LYS A 60 -9.986 3.806 6.537 1.00 2.27 H new ATOM 0 HZ1 LYS A 60 -11.033 3.119 8.610 1.00 3.14 H new ATOM 0 HZ2 LYS A 60 -9.666 4.073 8.938 1.00 3.14 H new ATOM 0 HZ3 LYS A 60 -11.221 4.737 9.090 1.00 3.14 H new ATOM 954 N LYS A 61 -6.148 9.292 4.820 1.00 1.03 N ATOM 955 CA LYS A 61 -5.736 10.674 4.431 1.00 1.14 C ATOM 956 C LYS A 61 -4.770 10.614 3.243 1.00 1.11 C ATOM 957 O LYS A 61 -4.730 11.512 2.426 1.00 1.39 O ATOM 958 CB LYS A 61 -5.054 11.363 5.620 1.00 1.11 C ATOM 959 CG LYS A 61 -3.834 10.552 6.068 1.00 1.33 C ATOM 960 CD LYS A 61 -3.021 11.366 7.077 1.00 1.73 C ATOM 961 CE LYS A 61 -1.531 11.065 6.898 1.00 2.64 C ATOM 962 NZ LYS A 61 -0.726 12.182 7.464 1.00 3.29 N ATOM 0 H LYS A 61 -5.703 8.930 5.663 1.00 1.03 H new ATOM 0 HA LYS A 61 -6.620 11.244 4.143 1.00 1.14 H new ATOM 0 HB2 LYS A 61 -4.748 12.371 5.340 1.00 1.11 H new ATOM 0 HB3 LYS A 61 -5.758 11.462 6.446 1.00 1.11 H new ATOM 0 HG2 LYS A 61 -4.154 9.612 6.517 1.00 1.33 H new ATOM 0 HG3 LYS A 61 -3.216 10.299 5.206 1.00 1.33 H new ATOM 0 HD2 LYS A 61 -3.207 12.431 6.935 1.00 1.73 H new ATOM 0 HD3 LYS A 61 -3.332 11.121 8.092 1.00 1.73 H new ATOM 0 HE2 LYS A 61 -1.276 10.130 7.397 1.00 2.64 H new ATOM 0 HE3 LYS A 61 -1.300 10.936 5.841 1.00 2.64 H new ATOM 0 HZ1 LYS A 61 0.286 11.977 7.342 1.00 3.29 H new ATOM 0 HZ2 LYS A 61 -0.962 13.066 6.969 1.00 3.29 H new ATOM 0 HZ3 LYS A 61 -0.939 12.285 8.477 1.00 3.29 H new ATOM 976 N LEU A 62 -3.994 9.563 3.147 1.00 0.93 N ATOM 977 CA LEU A 62 -3.024 9.439 2.017 1.00 1.14 C ATOM 978 C LEU A 62 -3.799 9.409 0.681 1.00 1.42 C ATOM 979 O LEU A 62 -4.511 8.458 0.427 1.00 1.57 O ATOM 980 CB LEU A 62 -2.233 8.135 2.173 1.00 1.13 C ATOM 981 CG LEU A 62 -1.328 8.225 3.407 1.00 1.16 C ATOM 982 CD1 LEU A 62 -1.029 6.814 3.941 1.00 1.40 C ATOM 983 CD2 LEU A 62 -0.015 8.917 3.028 1.00 1.39 C ATOM 0 H LEU A 62 -3.991 8.784 3.805 1.00 0.93 H new ATOM 0 HA LEU A 62 -2.340 10.287 2.024 1.00 1.14 H new ATOM 0 HB2 LEU A 62 -2.918 7.293 2.273 1.00 1.13 H new ATOM 0 HB3 LEU A 62 -1.632 7.954 1.282 1.00 1.13 H new ATOM 0 HG LEU A 62 -1.835 8.801 4.182 1.00 1.16 H new ATOM 0 HD11 LEU A 62 -0.385 6.886 4.818 1.00 1.40 H new ATOM 0 HD12 LEU A 62 -1.963 6.323 4.215 1.00 1.40 H new ATOM 0 HD13 LEU A 62 -0.526 6.232 3.169 1.00 1.40 H new ATOM 0 HD21 LEU A 62 0.629 8.981 3.905 1.00 1.39 H new ATOM 0 HD22 LEU A 62 0.488 8.342 2.250 1.00 1.39 H new ATOM 0 HD23 LEU A 62 -0.226 9.921 2.659 1.00 1.39 H new ATOM 995 N PRO A 63 -3.660 10.438 -0.146 1.00 1.67 N ATOM 996 CA PRO A 63 -4.376 10.480 -1.437 1.00 2.01 C ATOM 997 C PRO A 63 -3.884 9.355 -2.353 1.00 2.30 C ATOM 998 O PRO A 63 -2.849 9.469 -2.983 1.00 3.38 O ATOM 999 CB PRO A 63 -4.034 11.852 -2.040 1.00 2.29 C ATOM 1000 CG PRO A 63 -3.034 12.551 -1.087 1.00 2.23 C ATOM 1001 CD PRO A 63 -2.807 11.623 0.115 1.00 1.82 C ATOM 0 HA PRO A 63 -5.451 10.344 -1.316 1.00 2.01 H new ATOM 0 HB2 PRO A 63 -3.598 11.735 -3.032 1.00 2.29 H new ATOM 0 HB3 PRO A 63 -4.935 12.454 -2.156 1.00 2.29 H new ATOM 0 HG2 PRO A 63 -2.093 12.750 -1.599 1.00 2.23 H new ATOM 0 HG3 PRO A 63 -3.428 13.513 -0.758 1.00 2.23 H new ATOM 0 HD2 PRO A 63 -1.758 11.342 0.203 1.00 1.82 H new ATOM 0 HD3 PRO A 63 -3.086 12.112 1.049 1.00 1.82 H new ATOM 1009 N GLY A 64 -4.618 8.274 -2.433 1.00 1.82 N ATOM 1010 CA GLY A 64 -4.195 7.144 -3.311 1.00 2.17 C ATOM 1011 C GLY A 64 -4.648 5.815 -2.707 1.00 1.70 C ATOM 1012 O GLY A 64 -5.073 4.919 -3.412 1.00 1.74 O ATOM 0 H GLY A 64 -5.492 8.126 -1.928 1.00 1.82 H new ATOM 0 HA2 GLY A 64 -4.623 7.266 -4.306 1.00 2.17 H new ATOM 0 HA3 GLY A 64 -3.111 7.149 -3.428 1.00 2.17 H new ATOM 1016 N VAL A 65 -4.557 5.678 -1.407 1.00 1.53 N ATOM 1017 CA VAL A 65 -4.979 4.397 -0.756 1.00 1.38 C ATOM 1018 C VAL A 65 -6.446 4.514 -0.336 1.00 1.51 C ATOM 1019 O VAL A 65 -6.801 5.340 0.485 1.00 2.13 O ATOM 1020 CB VAL A 65 -4.118 4.084 0.490 1.00 1.55 C ATOM 1021 CG1 VAL A 65 -3.921 2.567 0.596 1.00 1.70 C ATOM 1022 CG2 VAL A 65 -2.739 4.761 0.401 1.00 1.96 C ATOM 0 H VAL A 65 -4.210 6.395 -0.770 1.00 1.53 H new ATOM 0 HA VAL A 65 -4.846 3.587 -1.473 1.00 1.38 H new ATOM 0 HB VAL A 65 -4.636 4.468 1.369 1.00 1.55 H new ATOM 0 HG11 VAL A 65 -3.315 2.339 1.473 1.00 1.70 H new ATOM 0 HG12 VAL A 65 -4.892 2.080 0.690 1.00 1.70 H new ATOM 0 HG13 VAL A 65 -3.417 2.202 -0.299 1.00 1.70 H new ATOM 0 HG21 VAL A 65 -2.158 4.522 1.292 1.00 1.96 H new ATOM 0 HG22 VAL A 65 -2.213 4.401 -0.483 1.00 1.96 H new ATOM 0 HG23 VAL A 65 -2.868 5.841 0.331 1.00 1.96 H new ATOM 1032 N GLY A 66 -7.300 3.693 -0.895 1.00 1.63 N ATOM 1033 CA GLY A 66 -8.748 3.751 -0.536 1.00 2.22 C ATOM 1034 C GLY A 66 -9.034 2.778 0.609 1.00 1.50 C ATOM 1035 O GLY A 66 -8.129 2.303 1.270 1.00 2.40 O ATOM 0 H GLY A 66 -7.055 2.984 -1.586 1.00 1.63 H new ATOM 0 HA2 GLY A 66 -9.019 4.765 -0.241 1.00 2.22 H new ATOM 0 HA3 GLY A 66 -9.358 3.497 -1.403 1.00 2.22 H new ATOM 1039 N THR A 67 -10.287 2.482 0.848 1.00 1.57 N ATOM 1040 CA THR A 67 -10.643 1.542 1.951 1.00 1.78 C ATOM 1041 C THR A 67 -10.557 0.100 1.442 1.00 1.56 C ATOM 1042 O THR A 67 -11.561 -0.535 1.172 1.00 2.64 O ATOM 1043 CB THR A 67 -12.066 1.836 2.433 1.00 3.04 C ATOM 1044 OG1 THR A 67 -12.282 3.240 2.433 1.00 3.98 O ATOM 1045 CG2 THR A 67 -12.250 1.290 3.849 1.00 4.23 C ATOM 0 H THR A 67 -11.080 2.853 0.324 1.00 1.57 H new ATOM 0 HA THR A 67 -9.947 1.673 2.780 1.00 1.78 H new ATOM 0 HB THR A 67 -12.783 1.357 1.766 1.00 3.04 H new ATOM 0 HG1 THR A 67 -13.193 3.431 2.740 1.00 3.98 H new ATOM 0 HG21 THR A 67 -13.263 1.500 4.191 1.00 4.23 H new ATOM 0 HG22 THR A 67 -12.083 0.213 3.848 1.00 4.23 H new ATOM 0 HG23 THR A 67 -11.535 1.767 4.519 1.00 4.23 H new ATOM 1053 N LYS A 68 -9.364 -0.419 1.311 1.00 1.41 N ATOM 1054 CA LYS A 68 -9.195 -1.819 0.824 1.00 1.17 C ATOM 1055 C LYS A 68 -7.719 -2.210 0.912 1.00 0.88 C ATOM 1056 O LYS A 68 -7.372 -3.231 1.474 1.00 0.88 O ATOM 1057 CB LYS A 68 -9.667 -1.916 -0.630 1.00 1.62 C ATOM 1058 CG LYS A 68 -10.355 -3.264 -0.859 1.00 1.81 C ATOM 1059 CD LYS A 68 -9.297 -4.350 -1.074 1.00 2.59 C ATOM 1060 CE LYS A 68 -9.919 -5.726 -0.828 1.00 3.28 C ATOM 1061 NZ LYS A 68 -9.666 -6.142 0.580 1.00 4.52 N ATOM 0 H LYS A 68 -8.494 0.071 1.522 1.00 1.41 H new ATOM 0 HA LYS A 68 -9.788 -2.495 1.441 1.00 1.17 H new ATOM 0 HB2 LYS A 68 -10.356 -1.102 -0.854 1.00 1.62 H new ATOM 0 HB3 LYS A 68 -8.819 -1.810 -1.306 1.00 1.62 H new ATOM 0 HG2 LYS A 68 -10.980 -3.515 -0.002 1.00 1.81 H new ATOM 0 HG3 LYS A 68 -11.012 -3.206 -1.726 1.00 1.81 H new ATOM 0 HD2 LYS A 68 -8.904 -4.293 -2.089 1.00 2.59 H new ATOM 0 HD3 LYS A 68 -8.457 -4.193 -0.397 1.00 2.59 H new ATOM 0 HE2 LYS A 68 -10.991 -5.692 -1.021 1.00 3.28 H new ATOM 0 HE3 LYS A 68 -9.494 -6.457 -1.516 1.00 3.28 H new ATOM 0 HZ1 LYS A 68 -10.089 -7.077 0.747 1.00 4.52 H new ATOM 0 HZ2 LYS A 68 -8.641 -6.190 0.749 1.00 4.52 H new ATOM 0 HZ3 LYS A 68 -10.091 -5.449 1.228 1.00 4.52 H new ATOM 1075 N ILE A 69 -6.850 -1.399 0.362 1.00 0.81 N ATOM 1076 CA ILE A 69 -5.392 -1.710 0.414 1.00 0.60 C ATOM 1077 C ILE A 69 -4.831 -1.341 1.791 1.00 0.55 C ATOM 1078 O ILE A 69 -3.814 -1.861 2.210 1.00 0.54 O ATOM 1079 CB ILE A 69 -4.658 -0.910 -0.665 1.00 0.57 C ATOM 1080 CG1 ILE A 69 -5.323 -1.147 -2.031 1.00 0.69 C ATOM 1081 CG2 ILE A 69 -3.190 -1.343 -0.719 1.00 0.72 C ATOM 1082 CD1 ILE A 69 -5.261 -2.632 -2.408 1.00 2.03 C ATOM 0 H ILE A 69 -7.090 -0.533 -0.121 1.00 0.81 H new ATOM 0 HA ILE A 69 -5.248 -2.776 0.240 1.00 0.60 H new ATOM 0 HB ILE A 69 -4.709 0.152 -0.423 1.00 0.57 H new ATOM 0 HG12 ILE A 69 -6.361 -0.817 -1.999 1.00 0.69 H new ATOM 0 HG13 ILE A 69 -4.823 -0.551 -2.794 1.00 0.69 H new ATOM 0 HG21 ILE A 69 -2.670 -0.772 -1.488 1.00 0.72 H new ATOM 0 HG22 ILE A 69 -2.721 -1.160 0.248 1.00 0.72 H new ATOM 0 HG23 ILE A 69 -3.133 -2.406 -0.955 1.00 0.72 H new ATOM 0 HD11 ILE A 69 -5.736 -2.781 -3.377 1.00 2.03 H new ATOM 0 HD12 ILE A 69 -4.220 -2.951 -2.461 1.00 2.03 H new ATOM 0 HD13 ILE A 69 -5.783 -3.221 -1.654 1.00 2.03 H new ATOM 1094 N ALA A 70 -5.485 -0.449 2.501 1.00 0.65 N ATOM 1095 CA ALA A 70 -4.989 -0.049 3.854 1.00 0.73 C ATOM 1096 C ALA A 70 -4.900 -1.284 4.756 1.00 0.69 C ATOM 1097 O ALA A 70 -4.080 -1.350 5.653 1.00 0.74 O ATOM 1098 CB ALA A 70 -5.954 0.965 4.472 1.00 0.91 C ATOM 0 H ALA A 70 -6.340 0.018 2.200 1.00 0.65 H new ATOM 0 HA ALA A 70 -4.001 0.400 3.758 1.00 0.73 H new ATOM 0 HB1 ALA A 70 -5.593 1.257 5.458 1.00 0.91 H new ATOM 0 HB2 ALA A 70 -6.015 1.846 3.833 1.00 0.91 H new ATOM 0 HB3 ALA A 70 -6.943 0.516 4.566 1.00 0.91 H new ATOM 1104 N GLU A 71 -5.733 -2.266 4.515 1.00 0.69 N ATOM 1105 CA GLU A 71 -5.700 -3.506 5.344 1.00 0.74 C ATOM 1106 C GLU A 71 -4.349 -4.197 5.154 1.00 0.67 C ATOM 1107 O GLU A 71 -3.761 -4.700 6.093 1.00 0.70 O ATOM 1108 CB GLU A 71 -6.822 -4.446 4.900 1.00 0.86 C ATOM 1109 CG GLU A 71 -7.318 -5.255 6.100 1.00 1.49 C ATOM 1110 CD GLU A 71 -8.207 -6.400 5.610 1.00 2.14 C ATOM 1111 OE1 GLU A 71 -7.817 -7.064 4.664 1.00 3.20 O ATOM 1112 OE2 GLU A 71 -9.264 -6.592 6.189 1.00 2.78 O ATOM 0 H GLU A 71 -6.436 -2.260 3.776 1.00 0.69 H new ATOM 0 HA GLU A 71 -5.838 -3.251 6.395 1.00 0.74 H new ATOM 0 HB2 GLU A 71 -7.643 -3.872 4.471 1.00 0.86 H new ATOM 0 HB3 GLU A 71 -6.461 -5.117 4.120 1.00 0.86 H new ATOM 0 HG2 GLU A 71 -6.471 -5.652 6.660 1.00 1.49 H new ATOM 0 HG3 GLU A 71 -7.877 -4.612 6.780 1.00 1.49 H new ATOM 1119 N LYS A 72 -3.853 -4.215 3.943 1.00 0.66 N ATOM 1120 CA LYS A 72 -2.536 -4.860 3.674 1.00 0.69 C ATOM 1121 C LYS A 72 -1.433 -4.039 4.343 1.00 0.65 C ATOM 1122 O LYS A 72 -0.474 -4.578 4.869 1.00 0.71 O ATOM 1123 CB LYS A 72 -2.291 -4.915 2.164 1.00 0.76 C ATOM 1124 CG LYS A 72 -1.575 -6.220 1.806 1.00 1.45 C ATOM 1125 CD LYS A 72 -2.605 -7.267 1.376 1.00 1.53 C ATOM 1126 CE LYS A 72 -2.804 -7.193 -0.140 1.00 1.97 C ATOM 1127 NZ LYS A 72 -3.955 -6.299 -0.446 1.00 3.25 N ATOM 0 H LYS A 72 -4.308 -3.808 3.126 1.00 0.66 H new ATOM 0 HA LYS A 72 -2.534 -5.874 4.074 1.00 0.69 H new ATOM 0 HB2 LYS A 72 -3.239 -4.850 1.629 1.00 0.76 H new ATOM 0 HB3 LYS A 72 -1.690 -4.061 1.852 1.00 0.76 H new ATOM 0 HG2 LYS A 72 -0.860 -6.046 1.002 1.00 1.45 H new ATOM 0 HG3 LYS A 72 -1.008 -6.583 2.663 1.00 1.45 H new ATOM 0 HD2 LYS A 72 -2.268 -8.263 1.661 1.00 1.53 H new ATOM 0 HD3 LYS A 72 -3.552 -7.093 1.887 1.00 1.53 H new ATOM 0 HE2 LYS A 72 -1.900 -6.816 -0.618 1.00 1.97 H new ATOM 0 HE3 LYS A 72 -2.986 -8.189 -0.543 1.00 1.97 H new ATOM 0 HZ1 LYS A 72 -4.350 -6.547 -1.376 1.00 3.25 H new ATOM 0 HZ2 LYS A 72 -4.688 -6.414 0.283 1.00 3.25 H new ATOM 0 HZ3 LYS A 72 -3.633 -5.310 -0.459 1.00 3.25 H new ATOM 1141 N ILE A 73 -1.566 -2.735 4.333 1.00 0.61 N ATOM 1142 CA ILE A 73 -0.534 -1.866 4.972 1.00 0.63 C ATOM 1143 C ILE A 73 -0.432 -2.211 6.464 1.00 0.66 C ATOM 1144 O ILE A 73 0.601 -2.030 7.077 1.00 0.67 O ATOM 1145 CB ILE A 73 -0.914 -0.390 4.783 1.00 0.67 C ATOM 1146 CG1 ILE A 73 -1.004 -0.097 3.274 1.00 0.84 C ATOM 1147 CG2 ILE A 73 0.153 0.512 5.431 1.00 0.73 C ATOM 1148 CD1 ILE A 73 -1.260 1.396 3.023 1.00 1.43 C ATOM 0 H ILE A 73 -2.347 -2.236 3.908 1.00 0.61 H new ATOM 0 HA ILE A 73 0.435 -2.037 4.504 1.00 0.63 H new ATOM 0 HB ILE A 73 -1.874 -0.188 5.258 1.00 0.67 H new ATOM 0 HG12 ILE A 73 -0.078 -0.399 2.784 1.00 0.84 H new ATOM 0 HG13 ILE A 73 -1.806 -0.688 2.831 1.00 0.84 H new ATOM 0 HG21 ILE A 73 -0.122 1.558 5.294 1.00 0.73 H new ATOM 0 HG22 ILE A 73 0.218 0.291 6.496 1.00 0.73 H new ATOM 0 HG23 ILE A 73 1.119 0.327 4.962 1.00 0.73 H new ATOM 0 HD11 ILE A 73 -1.320 1.580 1.950 1.00 1.43 H new ATOM 0 HD12 ILE A 73 -2.198 1.688 3.494 1.00 1.43 H new ATOM 0 HD13 ILE A 73 -0.444 1.981 3.446 1.00 1.43 H new ATOM 1160 N ASP A 74 -1.487 -2.725 7.043 1.00 0.84 N ATOM 1161 CA ASP A 74 -1.442 -3.102 8.485 1.00 0.96 C ATOM 1162 C ASP A 74 -0.843 -4.508 8.620 1.00 1.01 C ATOM 1163 O ASP A 74 -0.261 -4.848 9.631 1.00 1.13 O ATOM 1164 CB ASP A 74 -2.860 -3.093 9.060 1.00 1.01 C ATOM 1165 CG ASP A 74 -2.804 -2.777 10.556 1.00 1.85 C ATOM 1166 OD1 ASP A 74 -1.932 -3.313 11.221 1.00 3.29 O ATOM 1167 OD2 ASP A 74 -3.632 -2.006 11.011 1.00 2.13 O ATOM 0 H ASP A 74 -2.378 -2.899 6.578 1.00 0.84 H new ATOM 0 HA ASP A 74 -0.827 -2.387 9.032 1.00 0.96 H new ATOM 0 HB2 ASP A 74 -3.468 -2.350 8.543 1.00 1.01 H new ATOM 0 HB3 ASP A 74 -3.335 -4.061 8.900 1.00 1.01 H new ATOM 1172 N GLU A 75 -0.990 -5.325 7.606 1.00 0.97 N ATOM 1173 CA GLU A 75 -0.441 -6.714 7.659 1.00 1.07 C ATOM 1174 C GLU A 75 1.077 -6.682 7.871 1.00 1.15 C ATOM 1175 O GLU A 75 1.612 -7.454 8.645 1.00 1.24 O ATOM 1176 CB GLU A 75 -0.754 -7.432 6.344 1.00 1.09 C ATOM 1177 CG GLU A 75 -2.119 -8.113 6.448 1.00 1.39 C ATOM 1178 CD GLU A 75 -2.438 -8.820 5.129 1.00 2.32 C ATOM 1179 OE1 GLU A 75 -2.429 -8.155 4.106 1.00 3.67 O ATOM 1180 OE2 GLU A 75 -2.686 -10.014 5.164 1.00 2.77 O ATOM 0 H GLU A 75 -1.470 -5.087 6.738 1.00 0.97 H new ATOM 0 HA GLU A 75 -0.902 -7.244 8.492 1.00 1.07 H new ATOM 0 HB2 GLU A 75 -0.753 -6.720 5.519 1.00 1.09 H new ATOM 0 HB3 GLU A 75 0.018 -8.171 6.128 1.00 1.09 H new ATOM 0 HG2 GLU A 75 -2.117 -8.832 7.267 1.00 1.39 H new ATOM 0 HG3 GLU A 75 -2.889 -7.375 6.673 1.00 1.39 H new ATOM 1187 N PHE A 76 1.779 -5.799 7.196 1.00 1.17 N ATOM 1188 CA PHE A 76 3.274 -5.740 7.382 1.00 1.31 C ATOM 1189 C PHE A 76 3.565 -4.880 8.609 1.00 1.22 C ATOM 1190 O PHE A 76 4.521 -5.103 9.328 1.00 1.27 O ATOM 1191 CB PHE A 76 4.027 -5.111 6.170 1.00 1.68 C ATOM 1192 CG PHE A 76 3.124 -4.843 4.987 1.00 1.26 C ATOM 1193 CD1 PHE A 76 2.366 -5.873 4.423 1.00 2.53 C ATOM 1194 CD2 PHE A 76 3.051 -3.549 4.458 1.00 1.64 C ATOM 1195 CE1 PHE A 76 1.534 -5.608 3.330 1.00 2.55 C ATOM 1196 CE2 PHE A 76 2.221 -3.282 3.368 1.00 1.98 C ATOM 1197 CZ PHE A 76 1.460 -4.312 2.803 1.00 1.71 C ATOM 0 H PHE A 76 1.393 -5.126 6.534 1.00 1.17 H new ATOM 0 HA PHE A 76 3.626 -6.766 7.489 1.00 1.31 H new ATOM 0 HB2 PHE A 76 4.492 -4.177 6.484 1.00 1.68 H new ATOM 0 HB3 PHE A 76 4.831 -5.780 5.862 1.00 1.68 H new ATOM 0 HD1 PHE A 76 2.422 -6.872 4.830 1.00 2.53 H new ATOM 0 HD2 PHE A 76 3.639 -2.755 4.895 1.00 1.64 H new ATOM 0 HE1 PHE A 76 0.948 -6.403 2.892 1.00 2.55 H new ATOM 0 HE2 PHE A 76 2.166 -2.283 2.961 1.00 1.98 H new ATOM 0 HZ PHE A 76 0.816 -4.108 1.961 1.00 1.71 H new ATOM 1207 N LEU A 77 2.758 -3.881 8.822 1.00 1.23 N ATOM 1208 CA LEU A 77 2.973 -2.960 9.968 1.00 1.35 C ATOM 1209 C LEU A 77 2.216 -3.459 11.209 1.00 1.33 C ATOM 1210 O LEU A 77 2.028 -2.721 12.159 1.00 1.60 O ATOM 1211 CB LEU A 77 2.466 -1.568 9.569 1.00 1.53 C ATOM 1212 CG LEU A 77 3.467 -0.877 8.623 1.00 1.43 C ATOM 1213 CD1 LEU A 77 4.800 -0.683 9.343 1.00 2.48 C ATOM 1214 CD2 LEU A 77 3.702 -1.717 7.360 1.00 2.97 C ATOM 0 H LEU A 77 1.948 -3.661 8.242 1.00 1.23 H new ATOM 0 HA LEU A 77 4.034 -2.919 10.214 1.00 1.35 H new ATOM 0 HB2 LEU A 77 1.496 -1.655 9.080 1.00 1.53 H new ATOM 0 HB3 LEU A 77 2.320 -0.959 10.461 1.00 1.53 H new ATOM 0 HG LEU A 77 3.050 0.087 8.332 1.00 1.43 H new ATOM 0 HD11 LEU A 77 5.508 -0.194 8.673 1.00 2.48 H new ATOM 0 HD12 LEU A 77 4.649 -0.063 10.227 1.00 2.48 H new ATOM 0 HD13 LEU A 77 5.196 -1.653 9.644 1.00 2.48 H new ATOM 0 HD21 LEU A 77 4.412 -1.206 6.710 1.00 2.97 H new ATOM 0 HD22 LEU A 77 4.102 -2.691 7.640 1.00 2.97 H new ATOM 0 HD23 LEU A 77 2.758 -1.851 6.831 1.00 2.97 H new ATOM 1226 N ALA A 78 1.783 -4.699 11.216 1.00 1.23 N ATOM 1227 CA ALA A 78 1.047 -5.234 12.399 1.00 1.33 C ATOM 1228 C ALA A 78 2.045 -5.858 13.376 1.00 1.68 C ATOM 1229 O ALA A 78 2.250 -5.362 14.468 1.00 2.38 O ATOM 1230 CB ALA A 78 0.049 -6.299 11.940 1.00 1.33 C ATOM 0 H ALA A 78 1.910 -5.361 10.451 1.00 1.23 H new ATOM 0 HA ALA A 78 0.511 -4.423 12.893 1.00 1.33 H new ATOM 0 HB1 ALA A 78 -0.489 -6.690 12.804 1.00 1.33 H new ATOM 0 HB2 ALA A 78 -0.660 -5.856 11.241 1.00 1.33 H new ATOM 0 HB3 ALA A 78 0.584 -7.111 11.448 1.00 1.33 H new