USER MOD reduce.3.24.130724 H: found=0, std=0, add=511, rem=0, adj=12 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 -144:sc= -3.98! USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN :FLIP amide:sc= -0.0447 F(o=-0.55,f=-0.045) 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) USER MOD Single : A 34 HIS : no HD1:sc= -3 K(o=-3,f=-3.8!) USER MOD Single : A 35 LYS NZ :NH3+ 165:sc= -0.0138 (180deg=-0.292) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -0.262 K(o=-0.26,f=-2.2!) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ -119:sc=-0.00183 (180deg=-0.628) 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 61:sc= -0.177 USER MOD Single : A 51 HIS :FLIP no HD1:sc= -5.84! C(o=-6.5!,f=-5.8!) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 LYS NZ :NH3+ 153:sc= 0.0024 (180deg=0) USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 72 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 202 N GLY A 13 8.431 0.751 7.401 1.00 1.73 N ATOM 203 CA GLY A 13 7.157 0.076 7.773 1.00 2.26 C ATOM 204 C GLY A 13 6.949 -1.162 6.900 1.00 2.22 C ATOM 205 O GLY A 13 6.310 -2.116 7.304 1.00 3.19 O ATOM 0 HA2 GLY A 13 7.180 -0.210 8.825 1.00 2.26 H new ATOM 0 HA3 GLY A 13 6.321 0.764 7.648 1.00 2.26 H new ATOM 209 N GLY A 14 7.465 -1.145 5.700 1.00 1.56 N ATOM 210 CA GLY A 14 7.282 -2.307 4.782 1.00 1.50 C ATOM 211 C GLY A 14 5.970 -2.118 4.019 1.00 1.31 C ATOM 212 O GLY A 14 5.307 -3.068 3.652 1.00 1.39 O ATOM 0 H GLY A 14 8.008 -0.372 5.314 1.00 1.56 H new ATOM 0 HA2 GLY A 14 8.118 -2.376 4.087 1.00 1.50 H new ATOM 0 HA3 GLY A 14 7.261 -3.238 5.348 1.00 1.50 H new ATOM 216 N ILE A 15 5.594 -0.886 3.792 1.00 1.12 N ATOM 217 CA ILE A 15 4.330 -0.591 3.072 1.00 0.95 C ATOM 218 C ILE A 15 4.604 -0.503 1.580 1.00 0.75 C ATOM 219 O ILE A 15 4.100 -1.279 0.793 1.00 0.75 O ATOM 220 CB ILE A 15 3.808 0.766 3.532 1.00 0.87 C ATOM 221 CG1 ILE A 15 3.708 0.808 5.053 1.00 1.12 C ATOM 222 CG2 ILE A 15 2.438 1.025 2.925 1.00 0.77 C ATOM 223 CD1 ILE A 15 3.346 2.228 5.473 1.00 1.24 C ATOM 0 H ILE A 15 6.121 -0.062 4.082 1.00 1.12 H new ATOM 0 HA ILE A 15 3.605 -1.379 3.277 1.00 0.95 H new ATOM 0 HB ILE A 15 4.504 1.537 3.201 1.00 0.87 H new ATOM 0 HG12 ILE A 15 2.952 0.105 5.403 1.00 1.12 H new ATOM 0 HG13 ILE A 15 4.654 0.509 5.504 1.00 1.12 H new ATOM 0 HG21 ILE A 15 2.070 1.996 3.257 1.00 0.77 H new ATOM 0 HG22 ILE A 15 2.515 1.019 1.838 1.00 0.77 H new ATOM 0 HG23 ILE A 15 1.745 0.246 3.244 1.00 0.77 H new ATOM 0 HD11 ILE A 15 3.270 2.278 6.559 1.00 1.24 H new ATOM 0 HD12 ILE A 15 4.119 2.917 5.131 1.00 1.24 H new ATOM 0 HD13 ILE A 15 2.390 2.506 5.029 1.00 1.24 H new ATOM 235 N THR A 16 5.380 0.468 1.193 1.00 0.68 N ATOM 236 CA THR A 16 5.687 0.666 -0.245 1.00 0.56 C ATOM 237 C THR A 16 6.430 -0.559 -0.801 1.00 0.56 C ATOM 238 O THR A 16 6.462 -0.776 -1.998 1.00 0.51 O ATOM 239 CB THR A 16 6.546 1.931 -0.438 1.00 0.66 C ATOM 240 OG1 THR A 16 7.167 1.893 -1.716 1.00 0.78 O ATOM 241 CG2 THR A 16 7.626 2.022 0.646 1.00 0.93 C ATOM 0 H THR A 16 5.819 1.141 1.822 1.00 0.68 H new ATOM 0 HA THR A 16 4.749 0.789 -0.787 1.00 0.56 H new ATOM 0 HB THR A 16 5.898 2.805 -0.364 1.00 0.66 H new ATOM 0 HG1 THR A 16 8.063 2.286 -1.656 1.00 0.78 H new ATOM 0 HG21 THR A 16 8.221 2.922 0.492 1.00 0.93 H new ATOM 0 HG22 THR A 16 7.154 2.063 1.628 1.00 0.93 H new ATOM 0 HG23 THR A 16 8.272 1.146 0.591 1.00 0.93 H new ATOM 249 N ASP A 17 7.032 -1.352 0.053 1.00 0.69 N ATOM 250 CA ASP A 17 7.777 -2.553 -0.431 1.00 0.72 C ATOM 251 C ASP A 17 6.796 -3.682 -0.764 1.00 0.63 C ATOM 252 O ASP A 17 6.844 -4.256 -1.835 1.00 0.63 O ATOM 253 CB ASP A 17 8.742 -3.023 0.659 1.00 0.91 C ATOM 254 CG ASP A 17 9.989 -2.138 0.652 1.00 1.52 C ATOM 255 OD1 ASP A 17 10.464 -1.824 -0.426 1.00 2.08 O ATOM 256 OD2 ASP A 17 10.448 -1.788 1.727 1.00 2.85 O ATOM 0 H ASP A 17 7.039 -1.218 1.064 1.00 0.69 H new ATOM 0 HA ASP A 17 8.335 -2.290 -1.330 1.00 0.72 H new ATOM 0 HB2 ASP A 17 8.256 -2.978 1.634 1.00 0.91 H new ATOM 0 HB3 ASP A 17 9.020 -4.063 0.489 1.00 0.91 H new ATOM 261 N MET A 18 5.912 -4.006 0.147 1.00 0.70 N ATOM 262 CA MET A 18 4.930 -5.103 -0.111 1.00 0.73 C ATOM 263 C MET A 18 3.790 -4.611 -1.016 1.00 0.64 C ATOM 264 O MET A 18 3.009 -5.400 -1.514 1.00 0.69 O ATOM 265 CB MET A 18 4.350 -5.585 1.221 1.00 0.91 C ATOM 266 CG MET A 18 5.326 -6.564 1.876 1.00 1.21 C ATOM 267 SD MET A 18 4.738 -6.984 3.536 1.00 1.97 S ATOM 268 CE MET A 18 4.021 -8.594 3.124 1.00 2.74 C ATOM 0 H MET A 18 5.828 -3.557 1.059 1.00 0.70 H new ATOM 0 HA MET A 18 5.444 -5.922 -0.614 1.00 0.73 H new ATOM 0 HB2 MET A 18 4.172 -4.736 1.881 1.00 0.91 H new ATOM 0 HB3 MET A 18 3.387 -6.069 1.057 1.00 0.91 H new ATOM 0 HG2 MET A 18 5.414 -7.466 1.271 1.00 1.21 H new ATOM 0 HG3 MET A 18 6.320 -6.120 1.932 1.00 1.21 H new ATOM 0 HE1 MET A 18 3.592 -9.042 4.021 1.00 2.74 H new ATOM 0 HE2 MET A 18 3.240 -8.464 2.375 1.00 2.74 H new ATOM 0 HE3 MET A 18 4.798 -9.248 2.728 1.00 2.74 H new ATOM 278 N LEU A 19 3.697 -3.323 -1.253 1.00 0.55 N ATOM 279 CA LEU A 19 2.620 -2.799 -2.138 1.00 0.51 C ATOM 280 C LEU A 19 3.145 -2.826 -3.565 1.00 0.48 C ATOM 281 O LEU A 19 2.498 -3.314 -4.474 1.00 0.53 O ATOM 282 CB LEU A 19 2.271 -1.364 -1.736 1.00 0.50 C ATOM 283 CG LEU A 19 1.016 -1.369 -0.862 1.00 0.72 C ATOM 284 CD1 LEU A 19 1.380 -1.830 0.551 1.00 2.32 C ATOM 285 CD2 LEU A 19 0.433 0.043 -0.803 1.00 1.85 C ATOM 0 H LEU A 19 4.323 -2.616 -0.869 1.00 0.55 H new ATOM 0 HA LEU A 19 1.720 -3.407 -2.051 1.00 0.51 H new ATOM 0 HB2 LEU A 19 3.103 -0.915 -1.194 1.00 0.50 H new ATOM 0 HB3 LEU A 19 2.105 -0.756 -2.625 1.00 0.50 H new ATOM 0 HG LEU A 19 0.279 -2.050 -1.287 1.00 0.72 H new ATOM 0 HD11 LEU A 19 0.486 -1.834 1.174 1.00 2.32 H new ATOM 0 HD12 LEU A 19 1.797 -2.836 0.509 1.00 2.32 H new ATOM 0 HD13 LEU A 19 2.117 -1.149 0.977 1.00 2.32 H new ATOM 0 HD21 LEU A 19 -0.462 0.041 -0.180 1.00 1.85 H new ATOM 0 HD22 LEU A 19 1.170 0.724 -0.377 1.00 1.85 H new ATOM 0 HD23 LEU A 19 0.174 0.372 -1.809 1.00 1.85 H new ATOM 297 N VAL A 20 4.337 -2.329 -3.756 1.00 0.51 N ATOM 298 CA VAL A 20 4.952 -2.342 -5.106 1.00 0.60 C ATOM 299 C VAL A 20 5.246 -3.798 -5.487 1.00 0.66 C ATOM 300 O VAL A 20 5.252 -4.146 -6.650 1.00 0.74 O ATOM 301 CB VAL A 20 6.247 -1.531 -5.080 1.00 0.66 C ATOM 302 CG1 VAL A 20 6.875 -1.517 -6.471 1.00 0.87 C ATOM 303 CG2 VAL A 20 5.935 -0.095 -4.654 1.00 0.68 C ATOM 0 H VAL A 20 4.913 -1.912 -3.025 1.00 0.51 H new ATOM 0 HA VAL A 20 4.277 -1.899 -5.839 1.00 0.60 H new ATOM 0 HB VAL A 20 6.942 -1.984 -4.374 1.00 0.66 H new ATOM 0 HG11 VAL A 20 7.798 -0.938 -6.448 1.00 0.87 H new ATOM 0 HG12 VAL A 20 7.095 -2.538 -6.781 1.00 0.87 H new ATOM 0 HG13 VAL A 20 6.181 -1.065 -7.179 1.00 0.87 H new ATOM 0 HG21 VAL A 20 6.856 0.487 -4.634 1.00 0.68 H new ATOM 0 HG22 VAL A 20 5.239 0.352 -5.364 1.00 0.68 H new ATOM 0 HG23 VAL A 20 5.487 -0.099 -3.660 1.00 0.68 H new ATOM 313 N GLU A 21 5.470 -4.651 -4.512 1.00 0.68 N ATOM 314 CA GLU A 21 5.735 -6.088 -4.809 1.00 0.78 C ATOM 315 C GLU A 21 4.433 -6.709 -5.308 1.00 0.74 C ATOM 316 O GLU A 21 4.419 -7.537 -6.206 1.00 0.71 O ATOM 317 CB GLU A 21 6.194 -6.805 -3.535 1.00 0.87 C ATOM 318 CG GLU A 21 6.786 -8.177 -3.892 1.00 1.22 C ATOM 319 CD GLU A 21 8.300 -8.165 -3.665 1.00 2.22 C ATOM 320 OE1 GLU A 21 8.713 -7.785 -2.581 1.00 3.00 O ATOM 321 OE2 GLU A 21 9.020 -8.536 -4.577 1.00 3.42 O ATOM 0 H GLU A 21 5.480 -4.408 -3.522 1.00 0.68 H new ATOM 0 HA GLU A 21 6.517 -6.183 -5.562 1.00 0.78 H new ATOM 0 HB2 GLU A 21 6.939 -6.202 -3.016 1.00 0.87 H new ATOM 0 HB3 GLU A 21 5.352 -6.928 -2.853 1.00 0.87 H new ATOM 0 HG2 GLU A 21 6.324 -8.953 -3.281 1.00 1.22 H new ATOM 0 HG3 GLU A 21 6.567 -8.418 -4.932 1.00 1.22 H new ATOM 328 N LEU A 22 3.323 -6.287 -4.743 1.00 0.82 N ATOM 329 CA LEU A 22 1.995 -6.812 -5.185 1.00 0.85 C ATOM 330 C LEU A 22 1.863 -6.595 -6.696 1.00 0.75 C ATOM 331 O LEU A 22 1.457 -7.474 -7.431 1.00 0.75 O ATOM 332 CB LEU A 22 0.881 -6.038 -4.466 1.00 1.19 C ATOM 333 CG LEU A 22 -0.379 -6.905 -4.316 1.00 0.93 C ATOM 334 CD1 LEU A 22 -0.832 -7.435 -5.673 1.00 2.13 C ATOM 335 CD2 LEU A 22 -0.091 -8.084 -3.404 1.00 2.24 C ATOM 0 H LEU A 22 3.284 -5.598 -3.992 1.00 0.82 H new ATOM 0 HA LEU A 22 1.913 -7.873 -4.949 1.00 0.85 H new ATOM 0 HB2 LEU A 22 1.229 -5.721 -3.483 1.00 1.19 H new ATOM 0 HB3 LEU A 22 0.641 -5.134 -5.026 1.00 1.19 H new ATOM 0 HG LEU A 22 -1.167 -6.286 -3.889 1.00 0.93 H new ATOM 0 HD11 LEU A 22 -1.725 -8.046 -5.545 1.00 2.13 H new ATOM 0 HD12 LEU A 22 -1.057 -6.598 -6.334 1.00 2.13 H new ATOM 0 HD13 LEU A 22 -0.038 -8.040 -6.111 1.00 2.13 H new ATOM 0 HD21 LEU A 22 -0.989 -8.694 -3.303 1.00 2.24 H new ATOM 0 HD22 LEU A 22 0.711 -8.687 -3.831 1.00 2.24 H new ATOM 0 HD23 LEU A 22 0.212 -7.719 -2.423 1.00 2.24 H new ATOM 347 N ALA A 23 2.230 -5.426 -7.154 1.00 0.78 N ATOM 348 CA ALA A 23 2.162 -5.128 -8.611 1.00 0.83 C ATOM 349 C ALA A 23 3.310 -5.851 -9.327 1.00 0.80 C ATOM 350 O ALA A 23 3.228 -6.159 -10.501 1.00 0.90 O ATOM 351 CB ALA A 23 2.293 -3.619 -8.824 1.00 0.99 C ATOM 0 H ALA A 23 2.576 -4.661 -6.575 1.00 0.78 H new ATOM 0 HA ALA A 23 1.209 -5.469 -9.015 1.00 0.83 H new ATOM 0 HB1 ALA A 23 2.244 -3.396 -9.890 1.00 0.99 H new ATOM 0 HB2 ALA A 23 1.481 -3.107 -8.308 1.00 0.99 H new ATOM 0 HB3 ALA A 23 3.248 -3.277 -8.426 1.00 0.99 H new ATOM 357 N ASN A 24 4.376 -6.135 -8.616 1.00 0.75 N ATOM 358 CA ASN A 24 5.533 -6.849 -9.221 1.00 0.85 C ATOM 359 C ASN A 24 5.087 -8.232 -9.708 1.00 0.93 C ATOM 360 O ASN A 24 5.762 -8.844 -10.510 1.00 1.12 O ATOM 361 CB ASN A 24 6.636 -7.012 -8.174 1.00 0.83 C ATOM 362 CG ASN A 24 7.934 -7.442 -8.860 1.00 1.45 C ATOM 363 OD1 ASN A 24 8.125 -8.703 -9.135 1.00 2.17 O flip ATOM 364 ND2 ASN A 24 8.783 -6.622 -9.149 1.00 2.44 N flip ATOM 0 H ASN A 24 4.489 -5.897 -7.631 1.00 0.75 H new ATOM 0 HA ASN A 24 5.912 -6.272 -10.064 1.00 0.85 H new ATOM 0 HB2 ASN A 24 6.788 -6.073 -7.642 1.00 0.83 H new ATOM 0 HB3 ASN A 24 6.341 -7.755 -7.433 1.00 0.83 H new ATOM 0 HD21 ASN A 24 8.634 -5.636 -8.934 1.00 2.44 H new ATOM 0 HD22 ASN A 24 9.645 -6.920 -9.606 1.00 2.44 H new ATOM 371 N PHE A 25 3.953 -8.722 -9.215 1.00 0.89 N ATOM 372 CA PHE A 25 3.402 -10.071 -9.619 1.00 1.06 C ATOM 373 C PHE A 25 3.757 -10.412 -11.077 1.00 1.28 C ATOM 374 O PHE A 25 4.310 -11.455 -11.364 1.00 1.59 O ATOM 375 CB PHE A 25 1.872 -10.030 -9.469 1.00 1.13 C ATOM 376 CG PHE A 25 1.429 -10.874 -8.296 1.00 1.23 C ATOM 377 CD1 PHE A 25 1.883 -12.190 -8.158 1.00 2.36 C ATOM 378 CD2 PHE A 25 0.551 -10.336 -7.354 1.00 1.80 C ATOM 379 CE1 PHE A 25 1.457 -12.965 -7.073 1.00 2.59 C ATOM 380 CE2 PHE A 25 0.123 -11.107 -6.271 1.00 1.92 C ATOM 381 CZ PHE A 25 0.576 -12.423 -6.129 1.00 1.76 C ATOM 0 H PHE A 25 3.377 -8.227 -8.534 1.00 0.89 H new ATOM 0 HA PHE A 25 3.841 -10.836 -8.979 1.00 1.06 H new ATOM 0 HB2 PHE A 25 1.543 -9.001 -9.328 1.00 1.13 H new ATOM 0 HB3 PHE A 25 1.402 -10.393 -10.383 1.00 1.13 H new ATOM 0 HD1 PHE A 25 2.561 -12.607 -8.888 1.00 2.36 H new ATOM 0 HD2 PHE A 25 0.201 -9.320 -7.463 1.00 1.80 H new ATOM 0 HE1 PHE A 25 1.808 -13.981 -6.964 1.00 2.59 H new ATOM 0 HE2 PHE A 25 -0.557 -10.688 -5.544 1.00 1.92 H new ATOM 0 HZ PHE A 25 0.246 -13.021 -5.292 1.00 1.76 H new ATOM 391 N GLU A 26 3.461 -9.516 -11.989 1.00 1.23 N ATOM 392 CA GLU A 26 3.789 -9.740 -13.439 1.00 1.50 C ATOM 393 C GLU A 26 3.388 -11.151 -13.895 1.00 1.67 C ATOM 394 O GLU A 26 3.974 -11.703 -14.809 1.00 2.09 O ATOM 395 CB GLU A 26 5.294 -9.556 -13.645 1.00 1.83 C ATOM 396 CG GLU A 26 5.601 -8.075 -13.879 1.00 2.66 C ATOM 397 CD GLU A 26 5.362 -7.732 -15.351 1.00 3.20 C ATOM 398 OE1 GLU A 26 4.210 -7.671 -15.747 1.00 4.24 O ATOM 399 OE2 GLU A 26 6.337 -7.535 -16.058 1.00 3.66 O ATOM 0 H GLU A 26 3.001 -8.628 -11.790 1.00 1.23 H new ATOM 0 HA GLU A 26 3.228 -9.018 -14.032 1.00 1.50 H new ATOM 0 HB2 GLU A 26 5.838 -9.917 -12.772 1.00 1.83 H new ATOM 0 HB3 GLU A 26 5.630 -10.147 -14.497 1.00 1.83 H new ATOM 0 HG2 GLU A 26 4.968 -7.456 -13.243 1.00 2.66 H new ATOM 0 HG3 GLU A 26 6.634 -7.859 -13.607 1.00 2.66 H new ATOM 406 N LYS A 27 2.400 -11.737 -13.269 1.00 1.54 N ATOM 407 CA LYS A 27 1.964 -13.108 -13.663 1.00 1.81 C ATOM 408 C LYS A 27 0.559 -13.364 -13.119 1.00 1.75 C ATOM 409 O LYS A 27 -0.398 -13.430 -13.865 1.00 1.80 O ATOM 410 CB LYS A 27 2.942 -14.141 -13.092 1.00 2.23 C ATOM 411 CG LYS A 27 3.156 -15.265 -14.110 1.00 2.60 C ATOM 412 CD LYS A 27 4.611 -15.737 -14.055 1.00 3.72 C ATOM 413 CE LYS A 27 4.700 -17.173 -14.574 1.00 3.96 C ATOM 414 NZ LYS A 27 4.524 -18.123 -13.440 1.00 3.97 N ATOM 0 H LYS A 27 1.875 -11.322 -12.499 1.00 1.54 H new ATOM 0 HA LYS A 27 1.952 -13.193 -14.750 1.00 1.81 H new ATOM 0 HB2 LYS A 27 3.893 -13.664 -12.856 1.00 2.23 H new ATOM 0 HB3 LYS A 27 2.551 -14.550 -12.160 1.00 2.23 H new ATOM 0 HG2 LYS A 27 2.485 -16.097 -13.895 1.00 2.60 H new ATOM 0 HG3 LYS A 27 2.915 -14.912 -15.113 1.00 2.60 H new ATOM 0 HD2 LYS A 27 5.240 -15.082 -14.657 1.00 3.72 H new ATOM 0 HD3 LYS A 27 4.983 -15.685 -13.032 1.00 3.72 H new ATOM 0 HE2 LYS A 27 3.934 -17.346 -15.330 1.00 3.96 H new ATOM 0 HE3 LYS A 27 5.664 -17.338 -15.054 1.00 3.96 H new ATOM 0 HZ1 LYS A 27 4.584 -19.100 -13.793 1.00 3.97 H new ATOM 0 HZ2 LYS A 27 5.271 -17.963 -12.734 1.00 3.97 H new ATOM 0 HZ3 LYS A 27 3.594 -17.971 -13.001 1.00 3.97 H new ATOM 428 N ASN A 28 0.427 -13.494 -11.822 1.00 1.82 N ATOM 429 CA ASN A 28 -0.920 -13.729 -11.226 1.00 2.00 C ATOM 430 C ASN A 28 -1.790 -12.497 -11.479 1.00 1.92 C ATOM 431 O ASN A 28 -2.995 -12.593 -11.618 1.00 2.38 O ATOM 432 CB ASN A 28 -0.787 -13.964 -9.720 1.00 2.14 C ATOM 433 CG ASN A 28 -0.705 -15.468 -9.443 1.00 3.45 C ATOM 434 OD1 ASN A 28 0.370 -16.033 -9.412 1.00 5.08 O ATOM 435 ND2 ASN A 28 -1.803 -16.142 -9.236 1.00 3.34 N ATOM 0 H ASN A 28 1.195 -13.447 -11.152 1.00 1.82 H new ATOM 0 HA ASN A 28 -1.377 -14.608 -11.681 1.00 2.00 H new ATOM 0 HB2 ASN A 28 0.104 -13.464 -9.341 1.00 2.14 H new ATOM 0 HB3 ASN A 28 -1.641 -13.533 -9.197 1.00 2.14 H new ATOM 0 HD21 ASN A 28 -1.759 -17.144 -9.048 1.00 3.34 H new ATOM 0 HD22 ASN A 28 -2.705 -15.667 -9.262 1.00 3.34 H new ATOM 442 N VAL A 29 -1.181 -11.337 -11.545 1.00 1.60 N ATOM 443 CA VAL A 29 -1.950 -10.092 -11.796 1.00 1.77 C ATOM 444 C VAL A 29 -1.841 -9.726 -13.281 1.00 2.24 C ATOM 445 O VAL A 29 -2.732 -9.125 -13.845 1.00 3.08 O ATOM 446 CB VAL A 29 -1.376 -8.970 -10.922 1.00 1.64 C ATOM 447 CG1 VAL A 29 -2.172 -7.685 -11.138 1.00 1.96 C ATOM 448 CG2 VAL A 29 -1.484 -9.380 -9.455 1.00 1.49 C ATOM 0 H VAL A 29 -0.176 -11.206 -11.434 1.00 1.60 H new ATOM 0 HA VAL A 29 -3.001 -10.236 -11.546 1.00 1.77 H new ATOM 0 HB VAL A 29 -0.334 -8.799 -11.191 1.00 1.64 H new ATOM 0 HG11 VAL A 29 -1.759 -6.892 -10.514 1.00 1.96 H new ATOM 0 HG12 VAL A 29 -2.111 -7.391 -12.186 1.00 1.96 H new ATOM 0 HG13 VAL A 29 -3.215 -7.853 -10.868 1.00 1.96 H new ATOM 0 HG21 VAL A 29 -1.078 -8.588 -8.825 1.00 1.49 H new ATOM 0 HG22 VAL A 29 -2.531 -9.546 -9.200 1.00 1.49 H new ATOM 0 HG23 VAL A 29 -0.920 -10.299 -9.291 1.00 1.49 H new ATOM 496 N ILE A 33 -6.269 -8.899 -14.793 1.00 3.08 N ATOM 497 CA ILE A 33 -6.285 -7.743 -13.850 1.00 1.89 C ATOM 498 C ILE A 33 -7.703 -7.513 -13.294 1.00 2.57 C ATOM 499 O ILE A 33 -8.700 -7.834 -13.909 1.00 4.13 O ATOM 500 CB ILE A 33 -5.765 -6.485 -14.583 1.00 1.99 C ATOM 501 CG1 ILE A 33 -4.255 -6.618 -14.816 1.00 2.08 C ATOM 502 CG2 ILE A 33 -6.007 -5.233 -13.734 1.00 2.86 C ATOM 503 CD1 ILE A 33 -3.986 -7.300 -16.158 1.00 2.69 C ATOM 0 HA ILE A 33 -5.633 -7.957 -13.003 1.00 1.89 H new ATOM 0 HB ILE A 33 -6.295 -6.395 -15.531 1.00 1.99 H new ATOM 0 HG12 ILE A 33 -3.789 -5.633 -14.801 1.00 2.08 H new ATOM 0 HG13 ILE A 33 -3.805 -7.196 -14.009 1.00 2.08 H new ATOM 0 HG21 ILE A 33 -5.635 -4.356 -14.264 1.00 2.86 H new ATOM 0 HG22 ILE A 33 -7.075 -5.119 -13.549 1.00 2.86 H new ATOM 0 HG23 ILE A 33 -5.483 -5.331 -12.783 1.00 2.86 H new ATOM 0 HD11 ILE A 33 -2.911 -7.389 -16.312 1.00 2.69 H new ATOM 0 HD12 ILE A 33 -4.436 -8.293 -16.158 1.00 2.69 H new ATOM 0 HD13 ILE A 33 -4.420 -6.705 -16.962 1.00 2.69 H new ATOM 515 N HIS A 34 -7.761 -6.946 -12.123 1.00 1.98 N ATOM 516 CA HIS A 34 -9.059 -6.653 -11.457 1.00 2.50 C ATOM 517 C HIS A 34 -8.775 -5.663 -10.324 1.00 1.91 C ATOM 518 O HIS A 34 -9.469 -4.680 -10.150 1.00 2.33 O ATOM 519 CB HIS A 34 -9.665 -7.946 -10.894 1.00 3.34 C ATOM 520 CG HIS A 34 -8.664 -8.640 -10.014 1.00 3.48 C ATOM 521 ND1 HIS A 34 -7.463 -9.126 -10.503 1.00 3.95 N ATOM 522 CD2 HIS A 34 -8.668 -8.932 -8.673 1.00 4.26 C ATOM 523 CE1 HIS A 34 -6.800 -9.675 -9.475 1.00 4.55 C ATOM 524 NE2 HIS A 34 -7.488 -9.586 -8.334 1.00 4.84 N ATOM 0 H HIS A 34 -6.940 -6.666 -11.586 1.00 1.98 H new ATOM 0 HA HIS A 34 -9.772 -6.231 -12.166 1.00 2.50 H new ATOM 0 HB2 HIS A 34 -10.566 -7.718 -10.325 1.00 3.34 H new ATOM 0 HB3 HIS A 34 -9.962 -8.604 -11.711 1.00 3.34 H new ATOM 0 HD2 HIS A 34 -9.466 -8.691 -7.986 1.00 4.26 H new ATOM 0 HE1 HIS A 34 -5.826 -10.134 -9.560 1.00 4.55 H new ATOM 0 HE2 HIS A 34 -7.209 -9.924 -7.413 1.00 4.84 H new ATOM 532 N LYS A 35 -7.725 -5.906 -9.581 1.00 1.38 N ATOM 533 CA LYS A 35 -7.330 -4.985 -8.481 1.00 0.97 C ATOM 534 C LYS A 35 -5.838 -4.655 -8.645 1.00 0.81 C ATOM 535 O LYS A 35 -5.144 -4.380 -7.687 1.00 0.84 O ATOM 536 CB LYS A 35 -7.560 -5.668 -7.131 1.00 1.11 C ATOM 537 CG LYS A 35 -9.057 -5.908 -6.925 1.00 1.90 C ATOM 538 CD LYS A 35 -9.329 -6.193 -5.447 1.00 2.33 C ATOM 539 CE LYS A 35 -10.837 -6.305 -5.216 1.00 3.43 C ATOM 540 NZ LYS A 35 -11.362 -7.505 -5.929 1.00 3.61 N ATOM 0 H LYS A 35 -7.118 -6.717 -9.695 1.00 1.38 H new ATOM 0 HA LYS A 35 -7.925 -4.073 -8.520 1.00 0.97 H new ATOM 0 HB2 LYS A 35 -7.021 -6.615 -7.095 1.00 1.11 H new ATOM 0 HB3 LYS A 35 -7.167 -5.047 -6.326 1.00 1.11 H new ATOM 0 HG2 LYS A 35 -9.624 -5.035 -7.248 1.00 1.90 H new ATOM 0 HG3 LYS A 35 -9.389 -6.748 -7.535 1.00 1.90 H new ATOM 0 HD2 LYS A 35 -8.835 -7.117 -5.147 1.00 2.33 H new ATOM 0 HD3 LYS A 35 -8.914 -5.396 -4.830 1.00 2.33 H new ATOM 0 HE2 LYS A 35 -11.047 -6.382 -4.149 1.00 3.43 H new ATOM 0 HE3 LYS A 35 -11.338 -5.407 -5.576 1.00 3.43 H new ATOM 0 HZ1 LYS A 35 -12.314 -7.729 -5.576 1.00 3.61 H new ATOM 0 HZ2 LYS A 35 -11.408 -7.310 -6.950 1.00 3.61 H new ATOM 0 HZ3 LYS A 35 -10.731 -8.314 -5.759 1.00 3.61 H new ATOM 554 N TYR A 36 -5.346 -4.696 -9.863 1.00 0.77 N ATOM 555 CA TYR A 36 -3.906 -4.403 -10.126 1.00 0.72 C ATOM 556 C TYR A 36 -3.632 -2.912 -9.885 1.00 0.65 C ATOM 557 O TYR A 36 -2.547 -2.531 -9.488 1.00 0.80 O ATOM 558 CB TYR A 36 -3.599 -4.788 -11.584 1.00 0.80 C ATOM 559 CG TYR A 36 -2.167 -4.463 -11.953 1.00 0.87 C ATOM 560 CD1 TYR A 36 -1.110 -4.820 -11.105 1.00 1.81 C ATOM 561 CD2 TYR A 36 -1.901 -3.806 -13.159 1.00 1.98 C ATOM 562 CE1 TYR A 36 0.209 -4.517 -11.468 1.00 1.98 C ATOM 563 CE2 TYR A 36 -0.584 -3.503 -13.520 1.00 2.02 C ATOM 564 CZ TYR A 36 0.471 -3.858 -12.674 1.00 1.25 C ATOM 565 OH TYR A 36 1.771 -3.559 -13.030 1.00 1.51 O ATOM 0 H TYR A 36 -5.892 -4.923 -10.694 1.00 0.77 H new ATOM 0 HA TYR A 36 -3.266 -4.976 -9.455 1.00 0.72 H new ATOM 0 HB2 TYR A 36 -3.780 -5.853 -11.726 1.00 0.80 H new ATOM 0 HB3 TYR A 36 -4.278 -4.258 -12.252 1.00 0.80 H new ATOM 0 HD1 TYR A 36 -1.312 -5.328 -10.173 1.00 1.81 H new ATOM 0 HD2 TYR A 36 -2.715 -3.532 -13.814 1.00 1.98 H new ATOM 0 HE1 TYR A 36 1.025 -4.793 -10.816 1.00 1.98 H new ATOM 0 HE2 TYR A 36 -0.382 -2.995 -14.452 1.00 2.02 H new ATOM 0 HH TYR A 36 1.776 -3.102 -13.897 1.00 1.51 H new ATOM 575 N ASN A 37 -4.613 -2.072 -10.108 1.00 0.58 N ATOM 576 CA ASN A 37 -4.420 -0.606 -9.876 1.00 0.59 C ATOM 577 C ASN A 37 -4.481 -0.293 -8.368 1.00 0.55 C ATOM 578 O ASN A 37 -4.268 0.831 -7.956 1.00 0.58 O ATOM 579 CB ASN A 37 -5.526 0.170 -10.596 1.00 0.72 C ATOM 580 CG ASN A 37 -5.101 0.447 -12.039 1.00 1.60 C ATOM 581 OD1 ASN A 37 -3.927 0.562 -12.328 1.00 2.72 O ATOM 582 ND2 ASN A 37 -6.015 0.559 -12.964 1.00 2.41 N ATOM 0 H ASN A 37 -5.540 -2.338 -10.441 1.00 0.58 H new ATOM 0 HA ASN A 37 -3.445 -0.311 -10.263 1.00 0.59 H new ATOM 0 HB2 ASN A 37 -6.454 -0.402 -10.583 1.00 0.72 H new ATOM 0 HB3 ASN A 37 -5.723 1.108 -10.077 1.00 0.72 H new ATOM 0 HD21 ASN A 37 -5.743 0.743 -13.930 1.00 2.41 H new ATOM 0 HD22 ASN A 37 -7.001 0.462 -12.721 1.00 2.41 H new ATOM 589 N ALA A 38 -4.773 -1.275 -7.548 1.00 0.65 N ATOM 590 CA ALA A 38 -4.855 -1.050 -6.075 1.00 0.75 C ATOM 591 C ALA A 38 -3.458 -0.817 -5.501 1.00 0.68 C ATOM 592 O ALA A 38 -3.260 -0.043 -4.585 1.00 0.72 O ATOM 593 CB ALA A 38 -5.429 -2.316 -5.427 1.00 0.96 C ATOM 0 H ALA A 38 -4.960 -2.233 -7.844 1.00 0.65 H new ATOM 0 HA ALA A 38 -5.482 -0.181 -5.876 1.00 0.75 H new ATOM 0 HB1 ALA A 38 -5.498 -2.174 -4.349 1.00 0.96 H new ATOM 0 HB2 ALA A 38 -6.422 -2.513 -5.831 1.00 0.96 H new ATOM 0 HB3 ALA A 38 -4.776 -3.162 -5.640 1.00 0.96 H new ATOM 599 N TYR A 39 -2.508 -1.535 -6.013 1.00 0.68 N ATOM 600 CA TYR A 39 -1.100 -1.448 -5.502 1.00 0.77 C ATOM 601 C TYR A 39 -0.308 -0.421 -6.305 1.00 0.72 C ATOM 602 O TYR A 39 0.670 0.124 -5.831 1.00 0.78 O ATOM 603 CB TYR A 39 -0.425 -2.835 -5.602 1.00 0.87 C ATOM 604 CG TYR A 39 -1.494 -3.904 -5.576 1.00 0.85 C ATOM 605 CD1 TYR A 39 -2.209 -4.138 -4.399 1.00 1.74 C ATOM 606 CD2 TYR A 39 -1.818 -4.596 -6.745 1.00 2.44 C ATOM 607 CE1 TYR A 39 -3.242 -5.080 -4.385 1.00 1.78 C ATOM 608 CE2 TYR A 39 -2.856 -5.532 -6.737 1.00 2.41 C ATOM 609 CZ TYR A 39 -3.568 -5.776 -5.555 1.00 0.84 C ATOM 610 OH TYR A 39 -4.593 -6.701 -5.545 1.00 0.87 O ATOM 0 H TYR A 39 -2.640 -2.195 -6.780 1.00 0.68 H new ATOM 0 HA TYR A 39 -1.120 -1.132 -4.459 1.00 0.77 H new ATOM 0 HB2 TYR A 39 0.156 -2.906 -6.521 1.00 0.87 H new ATOM 0 HB3 TYR A 39 0.270 -2.977 -4.774 1.00 0.87 H new ATOM 0 HD1 TYR A 39 -1.964 -3.592 -3.500 1.00 1.74 H new ATOM 0 HD2 TYR A 39 -1.267 -4.408 -7.655 1.00 2.44 H new ATOM 0 HE1 TYR A 39 -3.788 -5.270 -3.473 1.00 1.78 H new ATOM 0 HE2 TYR A 39 -3.109 -6.067 -7.641 1.00 2.41 H new ATOM 0 HH TYR A 39 -4.689 -7.092 -6.438 1.00 0.87 H new ATOM 620 N ARG A 40 -0.717 -0.154 -7.514 1.00 0.67 N ATOM 621 CA ARG A 40 0.010 0.839 -8.345 1.00 0.69 C ATOM 622 C ARG A 40 -0.339 2.247 -7.849 1.00 0.65 C ATOM 623 O ARG A 40 0.518 3.101 -7.715 1.00 0.70 O ATOM 624 CB ARG A 40 -0.413 0.667 -9.809 1.00 0.75 C ATOM 625 CG ARG A 40 0.827 0.498 -10.701 1.00 1.32 C ATOM 626 CD ARG A 40 1.723 1.739 -10.600 1.00 0.94 C ATOM 627 NE ARG A 40 2.134 2.166 -11.973 1.00 1.80 N ATOM 628 CZ ARG A 40 2.670 3.351 -12.193 1.00 2.52 C ATOM 629 NH1 ARG A 40 2.867 4.209 -11.217 1.00 3.42 N ATOM 630 NH2 ARG A 40 3.011 3.679 -13.409 1.00 3.38 N ATOM 0 H ARG A 40 -1.527 -0.584 -7.962 1.00 0.67 H new ATOM 0 HA ARG A 40 1.087 0.690 -8.267 1.00 0.69 H new ATOM 0 HB2 ARG A 40 -1.063 -0.202 -9.908 1.00 0.75 H new ATOM 0 HB3 ARG A 40 -0.989 1.534 -10.134 1.00 0.75 H new ATOM 0 HG2 ARG A 40 1.385 -0.388 -10.398 1.00 1.32 H new ATOM 0 HG3 ARG A 40 0.522 0.344 -11.736 1.00 1.32 H new ATOM 0 HD2 ARG A 40 1.189 2.547 -10.100 1.00 0.94 H new ATOM 0 HD3 ARG A 40 2.604 1.518 -9.997 1.00 0.94 H new ATOM 0 HE ARG A 40 1.997 1.527 -12.756 1.00 1.80 H new ATOM 0 HH11 ARG A 40 2.604 3.965 -10.262 1.00 3.42 H new ATOM 0 HH12 ARG A 40 3.283 5.119 -11.414 1.00 3.42 H new ATOM 0 HH21 ARG A 40 2.862 3.022 -14.175 1.00 3.38 H new ATOM 0 HH22 ARG A 40 3.426 4.592 -13.593 1.00 3.38 H new ATOM 644 N LYS A 41 -1.595 2.485 -7.566 1.00 0.65 N ATOM 645 CA LYS A 41 -2.018 3.827 -7.070 1.00 0.68 C ATOM 646 C LYS A 41 -1.713 3.942 -5.574 1.00 0.62 C ATOM 647 O LYS A 41 -1.228 4.957 -5.110 1.00 0.62 O ATOM 648 CB LYS A 41 -3.520 4.006 -7.300 1.00 0.80 C ATOM 649 CG LYS A 41 -3.769 4.391 -8.759 1.00 1.69 C ATOM 650 CD LYS A 41 -5.232 4.127 -9.117 1.00 2.42 C ATOM 651 CE LYS A 41 -6.046 5.408 -8.917 1.00 2.43 C ATOM 652 NZ LYS A 41 -6.464 5.512 -7.490 1.00 3.35 N ATOM 0 H LYS A 41 -2.348 1.803 -7.658 1.00 0.65 H new ATOM 0 HA LYS A 41 -1.472 4.600 -7.610 1.00 0.68 H new ATOM 0 HB2 LYS A 41 -4.048 3.083 -7.061 1.00 0.80 H new ATOM 0 HB3 LYS A 41 -3.911 4.778 -6.637 1.00 0.80 H new ATOM 0 HG2 LYS A 41 -3.531 5.443 -8.914 1.00 1.69 H new ATOM 0 HG3 LYS A 41 -3.114 3.816 -9.414 1.00 1.69 H new ATOM 0 HD2 LYS A 41 -5.310 3.792 -10.151 1.00 2.42 H new ATOM 0 HD3 LYS A 41 -5.632 3.328 -8.492 1.00 2.42 H new ATOM 0 HE2 LYS A 41 -5.451 6.277 -9.197 1.00 2.43 H new ATOM 0 HE3 LYS A 41 -6.923 5.400 -9.564 1.00 2.43 H new ATOM 0 HZ1 LYS A 41 -7.502 5.517 -7.432 1.00 3.35 H new ATOM 0 HZ2 LYS A 41 -6.091 4.699 -6.959 1.00 3.35 H new ATOM 0 HZ3 LYS A 41 -6.091 6.393 -7.082 1.00 3.35 H new ATOM 666 N ALA A 42 -1.994 2.909 -4.814 1.00 0.62 N ATOM 667 CA ALA A 42 -1.719 2.957 -3.344 1.00 0.62 C ATOM 668 C ALA A 42 -0.223 3.157 -3.112 1.00 0.55 C ATOM 669 O ALA A 42 0.193 4.065 -2.422 1.00 0.79 O ATOM 670 CB ALA A 42 -2.147 1.643 -2.693 1.00 0.68 C ATOM 0 H ALA A 42 -2.402 2.036 -5.149 1.00 0.62 H new ATOM 0 HA ALA A 42 -2.279 3.783 -2.905 1.00 0.62 H new ATOM 0 HB1 ALA A 42 -1.944 1.684 -1.623 1.00 0.68 H new ATOM 0 HB2 ALA A 42 -3.214 1.487 -2.854 1.00 0.68 H new ATOM 0 HB3 ALA A 42 -1.589 0.818 -3.137 1.00 0.68 H new ATOM 676 N ALA A 43 0.581 2.302 -3.684 1.00 0.51 N ATOM 677 CA ALA A 43 2.059 2.408 -3.512 1.00 0.50 C ATOM 678 C ALA A 43 2.551 3.763 -4.022 1.00 0.51 C ATOM 679 O ALA A 43 3.537 4.288 -3.543 1.00 0.51 O ATOM 680 CB ALA A 43 2.737 1.294 -4.301 1.00 0.59 C ATOM 0 H ALA A 43 0.273 1.526 -4.270 1.00 0.51 H new ATOM 0 HA ALA A 43 2.304 2.316 -2.454 1.00 0.50 H new ATOM 0 HB1 ALA A 43 3.818 1.367 -4.179 1.00 0.59 H new ATOM 0 HB2 ALA A 43 2.395 0.327 -3.933 1.00 0.59 H new ATOM 0 HB3 ALA A 43 2.484 1.390 -5.357 1.00 0.59 H new ATOM 686 N SER A 44 1.875 4.339 -4.985 1.00 0.59 N ATOM 687 CA SER A 44 2.311 5.668 -5.508 1.00 0.65 C ATOM 688 C SER A 44 2.218 6.698 -4.378 1.00 0.56 C ATOM 689 O SER A 44 3.101 7.513 -4.189 1.00 0.58 O ATOM 690 CB SER A 44 1.399 6.089 -6.662 1.00 0.76 C ATOM 691 OG SER A 44 2.121 6.938 -7.544 1.00 1.48 O ATOM 0 H SER A 44 1.044 3.948 -5.429 1.00 0.59 H new ATOM 0 HA SER A 44 3.338 5.606 -5.869 1.00 0.65 H new ATOM 0 HB2 SER A 44 1.041 5.210 -7.197 1.00 0.76 H new ATOM 0 HB3 SER A 44 0.521 6.608 -6.277 1.00 0.76 H new ATOM 0 HG SER A 44 1.541 7.209 -8.286 1.00 1.48 H new ATOM 697 N VAL A 45 1.150 6.653 -3.626 1.00 0.56 N ATOM 698 CA VAL A 45 0.971 7.610 -2.495 1.00 0.52 C ATOM 699 C VAL A 45 1.535 7.015 -1.189 1.00 0.60 C ATOM 700 O VAL A 45 1.513 7.661 -0.160 1.00 0.87 O ATOM 701 CB VAL A 45 -0.530 7.897 -2.329 1.00 0.61 C ATOM 702 CG1 VAL A 45 -1.281 6.585 -2.074 1.00 0.74 C ATOM 703 CG2 VAL A 45 -0.763 8.859 -1.152 1.00 0.61 C ATOM 0 H VAL A 45 0.387 5.987 -3.749 1.00 0.56 H new ATOM 0 HA VAL A 45 1.510 8.533 -2.711 1.00 0.52 H new ATOM 0 HB VAL A 45 -0.902 8.360 -3.243 1.00 0.61 H new ATOM 0 HG11 VAL A 45 -2.345 6.792 -1.957 1.00 0.74 H new ATOM 0 HG12 VAL A 45 -1.133 5.911 -2.918 1.00 0.74 H new ATOM 0 HG13 VAL A 45 -0.900 6.118 -1.166 1.00 0.74 H new ATOM 0 HG21 VAL A 45 -1.830 9.053 -1.047 1.00 0.61 H new ATOM 0 HG22 VAL A 45 -0.383 8.410 -0.234 1.00 0.61 H new ATOM 0 HG23 VAL A 45 -0.241 9.797 -1.340 1.00 0.61 H new ATOM 713 N ILE A 46 2.017 5.796 -1.205 1.00 0.65 N ATOM 714 CA ILE A 46 2.546 5.194 0.053 1.00 0.79 C ATOM 715 C ILE A 46 4.053 5.484 0.185 1.00 0.60 C ATOM 716 O ILE A 46 4.504 6.017 1.181 1.00 0.71 O ATOM 717 CB ILE A 46 2.205 3.668 0.057 1.00 1.10 C ATOM 718 CG1 ILE A 46 1.354 3.329 1.292 1.00 0.89 C ATOM 719 CG2 ILE A 46 3.453 2.766 0.050 1.00 2.28 C ATOM 720 CD1 ILE A 46 0.079 4.182 1.320 1.00 1.21 C ATOM 0 H ILE A 46 2.066 5.198 -2.030 1.00 0.65 H new ATOM 0 HA ILE A 46 2.075 5.640 0.929 1.00 0.79 H new ATOM 0 HB ILE A 46 1.656 3.472 -0.864 1.00 1.10 H new ATOM 0 HG12 ILE A 46 1.090 2.271 1.279 1.00 0.89 H new ATOM 0 HG13 ILE A 46 1.934 3.502 2.199 1.00 0.89 H new ATOM 0 HG21 ILE A 46 3.146 1.720 0.053 1.00 2.28 H new ATOM 0 HG22 ILE A 46 4.043 2.968 -0.844 1.00 2.28 H new ATOM 0 HG23 ILE A 46 4.055 2.970 0.936 1.00 2.28 H new ATOM 0 HD11 ILE A 46 -0.510 3.927 2.201 1.00 1.21 H new ATOM 0 HD12 ILE A 46 0.348 5.238 1.356 1.00 1.21 H new ATOM 0 HD13 ILE A 46 -0.508 3.988 0.423 1.00 1.21 H new ATOM 732 N ALA A 47 4.823 5.127 -0.808 1.00 0.54 N ATOM 733 CA ALA A 47 6.290 5.365 -0.745 1.00 0.52 C ATOM 734 C ALA A 47 6.568 6.869 -0.847 1.00 0.52 C ATOM 735 O ALA A 47 7.540 7.362 -0.305 1.00 0.60 O ATOM 736 CB ALA A 47 6.975 4.618 -1.887 1.00 0.87 C ATOM 0 H ALA A 47 4.495 4.679 -1.663 1.00 0.54 H new ATOM 0 HA ALA A 47 6.684 4.998 0.203 1.00 0.52 H new ATOM 0 HB1 ALA A 47 8.050 4.792 -1.842 1.00 0.87 H new ATOM 0 HB2 ALA A 47 6.776 3.550 -1.795 1.00 0.87 H new ATOM 0 HB3 ALA A 47 6.589 4.978 -2.841 1.00 0.87 H new ATOM 742 N LYS A 48 5.711 7.603 -1.514 1.00 0.70 N ATOM 743 CA LYS A 48 5.914 9.078 -1.620 1.00 0.95 C ATOM 744 C LYS A 48 5.669 9.678 -0.237 1.00 0.98 C ATOM 745 O LYS A 48 6.516 10.344 0.327 1.00 1.05 O ATOM 746 CB LYS A 48 4.921 9.667 -2.625 1.00 1.23 C ATOM 747 CG LYS A 48 5.580 9.756 -4.003 1.00 2.12 C ATOM 748 CD LYS A 48 6.423 11.030 -4.085 1.00 2.05 C ATOM 749 CE LYS A 48 5.508 12.238 -4.292 1.00 2.22 C ATOM 750 NZ LYS A 48 6.245 13.298 -5.036 1.00 2.99 N ATOM 0 H LYS A 48 4.882 7.244 -1.988 1.00 0.70 H new ATOM 0 HA LYS A 48 6.924 9.303 -1.962 1.00 0.95 H new ATOM 0 HB2 LYS A 48 4.028 9.044 -2.677 1.00 1.23 H new ATOM 0 HB3 LYS A 48 4.601 10.657 -2.299 1.00 1.23 H new ATOM 0 HG2 LYS A 48 6.207 8.881 -4.175 1.00 2.12 H new ATOM 0 HG3 LYS A 48 4.818 9.761 -4.782 1.00 2.12 H new ATOM 0 HD2 LYS A 48 7.004 11.153 -3.171 1.00 2.05 H new ATOM 0 HD3 LYS A 48 7.135 10.955 -4.907 1.00 2.05 H new ATOM 0 HE2 LYS A 48 4.617 11.942 -4.846 1.00 2.22 H new ATOM 0 HE3 LYS A 48 5.171 12.622 -3.329 1.00 2.22 H new ATOM 0 HZ1 LYS A 48 5.623 14.120 -5.177 1.00 2.99 H new ATOM 0 HZ2 LYS A 48 7.082 13.587 -4.491 1.00 2.99 H new ATOM 0 HZ3 LYS A 48 6.545 12.928 -5.961 1.00 2.99 H new ATOM 764 N TYR A 49 4.519 9.405 0.324 1.00 1.11 N ATOM 765 CA TYR A 49 4.199 9.902 1.689 1.00 1.32 C ATOM 766 C TYR A 49 5.068 9.082 2.684 1.00 1.28 C ATOM 767 O TYR A 49 5.587 8.064 2.300 1.00 1.41 O ATOM 768 CB TYR A 49 2.653 9.781 1.874 1.00 2.04 C ATOM 769 CG TYR A 49 2.221 8.849 2.984 1.00 1.18 C ATOM 770 CD1 TYR A 49 2.279 7.480 2.783 1.00 2.64 C ATOM 771 CD2 TYR A 49 1.741 9.358 4.194 1.00 1.49 C ATOM 772 CE1 TYR A 49 1.870 6.608 3.790 1.00 3.66 C ATOM 773 CE2 TYR A 49 1.327 8.495 5.205 1.00 1.39 C ATOM 774 CZ TYR A 49 1.390 7.114 5.007 1.00 2.74 C ATOM 775 OH TYR A 49 0.982 6.250 6.003 1.00 3.99 O ATOM 0 H TYR A 49 3.782 8.852 -0.114 1.00 1.11 H new ATOM 0 HA TYR A 49 4.440 10.950 1.867 1.00 1.32 H new ATOM 0 HB2 TYR A 49 2.246 10.773 2.071 1.00 2.04 H new ATOM 0 HB3 TYR A 49 2.214 9.437 0.937 1.00 2.04 H new ATOM 0 HD1 TYR A 49 2.642 7.088 1.844 1.00 2.64 H new ATOM 0 HD2 TYR A 49 1.691 10.426 4.345 1.00 1.49 H new ATOM 0 HE1 TYR A 49 1.923 5.541 3.633 1.00 3.66 H new ATOM 0 HE2 TYR A 49 0.958 8.892 6.139 1.00 1.39 H new ATOM 0 HH TYR A 49 1.737 5.690 6.279 1.00 3.99 H new ATOM 785 N PRO A 50 5.249 9.557 3.907 1.00 1.31 N ATOM 786 CA PRO A 50 6.114 8.884 4.924 1.00 1.41 C ATOM 787 C PRO A 50 5.985 7.342 5.004 1.00 1.54 C ATOM 788 O PRO A 50 6.813 6.705 5.620 1.00 1.67 O ATOM 789 CB PRO A 50 5.710 9.532 6.254 1.00 1.67 C ATOM 790 CG PRO A 50 4.838 10.771 5.925 1.00 1.55 C ATOM 791 CD PRO A 50 4.616 10.795 4.404 1.00 1.42 C ATOM 0 HA PRO A 50 7.161 9.023 4.654 1.00 1.41 H new ATOM 0 HB2 PRO A 50 5.155 8.826 6.871 1.00 1.67 H new ATOM 0 HB3 PRO A 50 6.593 9.825 6.821 1.00 1.67 H new ATOM 0 HG2 PRO A 50 3.884 10.718 6.450 1.00 1.55 H new ATOM 0 HG3 PRO A 50 5.332 11.685 6.254 1.00 1.55 H new ATOM 0 HD2 PRO A 50 3.554 10.821 4.160 1.00 1.42 H new ATOM 0 HD3 PRO A 50 5.068 11.678 3.953 1.00 1.42 H new ATOM 799 N HIS A 51 4.974 6.735 4.424 1.00 1.57 N ATOM 800 CA HIS A 51 4.798 5.238 4.493 1.00 1.74 C ATOM 801 C HIS A 51 4.838 4.763 5.953 1.00 1.61 C ATOM 802 O HIS A 51 3.815 4.681 6.603 1.00 2.79 O ATOM 803 CB HIS A 51 5.837 4.440 3.644 1.00 2.12 C ATOM 804 CG HIS A 51 7.111 5.209 3.361 1.00 1.79 C ATOM 805 ND1 HIS A 51 7.442 6.094 2.368 1.00 1.83 N flip ATOM 806 CD2 HIS A 51 8.257 5.080 4.140 1.00 2.96 C flip ATOM 807 CE1 HIS A 51 8.758 6.513 2.524 1.00 2.46 C flip ATOM 808 NE2 HIS A 51 9.203 5.873 3.605 1.00 3.12 N flip ATOM 0 H HIS A 51 4.248 7.219 3.895 1.00 1.57 H new ATOM 0 HA HIS A 51 3.821 5.030 4.057 1.00 1.74 H new ATOM 0 HB2 HIS A 51 6.089 3.517 4.167 1.00 2.12 H new ATOM 0 HB3 HIS A 51 5.377 4.155 2.698 1.00 2.12 H new ATOM 0 HD2 HIS A 51 8.367 4.457 5.015 1.00 2.96 H new ATOM 0 HE1 HIS A 51 9.303 7.208 1.903 1.00 2.46 H new ATOM 0 HE2 HIS A 51 10.146 5.972 3.981 1.00 3.12 H new ATOM 816 N LYS A 52 6.002 4.434 6.464 1.00 1.31 N ATOM 817 CA LYS A 52 6.134 3.945 7.878 1.00 1.38 C ATOM 818 C LYS A 52 5.294 4.794 8.839 1.00 1.51 C ATOM 819 O LYS A 52 5.410 6.004 8.887 1.00 2.49 O ATOM 820 CB LYS A 52 7.606 4.007 8.309 1.00 1.74 C ATOM 821 CG LYS A 52 8.200 5.376 7.958 1.00 3.60 C ATOM 822 CD LYS A 52 9.221 5.780 9.024 1.00 3.92 C ATOM 823 CE LYS A 52 10.498 4.958 8.844 1.00 4.85 C ATOM 824 NZ LYS A 52 11.679 5.785 9.222 1.00 5.86 N ATOM 0 H LYS A 52 6.883 4.484 5.952 1.00 1.31 H new ATOM 0 HA LYS A 52 5.773 2.917 7.916 1.00 1.38 H new ATOM 0 HB2 LYS A 52 7.687 3.831 9.382 1.00 1.74 H new ATOM 0 HB3 LYS A 52 8.172 3.218 7.813 1.00 1.74 H new ATOM 0 HG2 LYS A 52 8.677 5.337 6.979 1.00 3.60 H new ATOM 0 HG3 LYS A 52 7.408 6.123 7.897 1.00 3.60 H new ATOM 0 HD2 LYS A 52 9.446 6.843 8.943 1.00 3.92 H new ATOM 0 HD3 LYS A 52 8.808 5.616 10.019 1.00 3.92 H new ATOM 0 HE2 LYS A 52 10.456 4.061 9.462 1.00 4.85 H new ATOM 0 HE3 LYS A 52 10.588 4.628 7.809 1.00 4.85 H new ATOM 0 HZ1 LYS A 52 12.548 5.226 9.100 1.00 5.86 H new ATOM 0 HZ2 LYS A 52 11.721 6.628 8.614 1.00 5.86 H new ATOM 0 HZ3 LYS A 52 11.593 6.079 10.216 1.00 5.86 H new ATOM 838 N ILE A 53 4.442 4.155 9.591 1.00 1.30 N ATOM 839 CA ILE A 53 3.569 4.898 10.549 1.00 1.63 C ATOM 840 C ILE A 53 3.354 4.055 11.808 1.00 1.79 C ATOM 841 O ILE A 53 3.761 2.911 11.875 1.00 2.18 O ATOM 842 CB ILE A 53 2.212 5.195 9.891 1.00 1.73 C ATOM 843 CG1 ILE A 53 1.668 3.930 9.213 1.00 1.81 C ATOM 844 CG2 ILE A 53 2.378 6.295 8.839 1.00 2.06 C ATOM 845 CD1 ILE A 53 0.141 3.989 9.164 1.00 2.27 C ATOM 0 H ILE A 53 4.310 3.144 9.585 1.00 1.30 H new ATOM 0 HA ILE A 53 4.051 5.837 10.820 1.00 1.63 H new ATOM 0 HB ILE A 53 1.513 5.523 10.660 1.00 1.73 H new ATOM 0 HG12 ILE A 53 2.071 3.844 8.204 1.00 1.81 H new ATOM 0 HG13 ILE A 53 1.990 3.045 9.761 1.00 1.81 H new ATOM 0 HG21 ILE A 53 1.414 6.503 8.375 1.00 2.06 H new ATOM 0 HG22 ILE A 53 2.754 7.200 9.315 1.00 2.06 H new ATOM 0 HG23 ILE A 53 3.084 5.966 8.077 1.00 2.06 H new ATOM 0 HD11 ILE A 53 -0.243 3.090 8.682 1.00 2.27 H new ATOM 0 HD12 ILE A 53 -0.253 4.054 10.178 1.00 2.27 H new ATOM 0 HD13 ILE A 53 -0.171 4.866 8.597 1.00 2.27 H new ATOM 857 N LYS A 54 2.716 4.615 12.805 1.00 1.72 N ATOM 858 CA LYS A 54 2.468 3.852 14.065 1.00 1.93 C ATOM 859 C LYS A 54 1.137 3.105 13.949 1.00 1.90 C ATOM 860 O LYS A 54 1.106 1.902 13.773 1.00 2.40 O ATOM 861 CB LYS A 54 2.411 4.823 15.248 1.00 2.20 C ATOM 862 CG LYS A 54 3.780 4.881 15.929 1.00 2.95 C ATOM 863 CD LYS A 54 3.966 3.643 16.810 1.00 3.49 C ATOM 864 CE LYS A 54 5.456 3.424 17.079 1.00 4.72 C ATOM 865 NZ LYS A 54 5.820 4.039 18.386 1.00 5.09 N ATOM 0 H LYS A 54 2.356 5.569 12.800 1.00 1.72 H new ATOM 0 HA LYS A 54 3.275 3.137 14.225 1.00 1.93 H new ATOM 0 HB2 LYS A 54 2.122 5.816 14.903 1.00 2.20 H new ATOM 0 HB3 LYS A 54 1.652 4.500 15.961 1.00 2.20 H new ATOM 0 HG2 LYS A 54 4.569 4.928 15.179 1.00 2.95 H new ATOM 0 HG3 LYS A 54 3.860 5.785 16.533 1.00 2.95 H new ATOM 0 HD2 LYS A 54 3.431 3.770 17.751 1.00 3.49 H new ATOM 0 HD3 LYS A 54 3.542 2.767 16.318 1.00 3.49 H new ATOM 0 HE2 LYS A 54 5.681 2.358 17.091 1.00 4.72 H new ATOM 0 HE3 LYS A 54 6.050 3.866 16.279 1.00 4.72 H new ATOM 0 HZ1 LYS A 54 6.833 3.890 18.569 1.00 5.09 H new ATOM 0 HZ2 LYS A 54 5.619 5.059 18.358 1.00 5.09 H new ATOM 0 HZ3 LYS A 54 5.262 3.597 19.145 1.00 5.09 H new ATOM 879 N SER A 55 0.041 3.814 14.042 1.00 1.89 N ATOM 880 CA SER A 55 -1.294 3.156 13.934 1.00 2.01 C ATOM 881 C SER A 55 -1.657 2.995 12.457 1.00 1.79 C ATOM 882 O SER A 55 -0.822 3.156 11.587 1.00 2.55 O ATOM 883 CB SER A 55 -2.346 4.021 14.628 1.00 2.41 C ATOM 884 OG SER A 55 -3.350 3.183 15.186 1.00 3.43 O ATOM 0 H SER A 55 0.014 4.823 14.188 1.00 1.89 H new ATOM 0 HA SER A 55 -1.260 2.177 14.411 1.00 2.01 H new ATOM 0 HB2 SER A 55 -1.881 4.621 15.410 1.00 2.41 H new ATOM 0 HB3 SER A 55 -2.791 4.715 13.915 1.00 2.41 H new ATOM 0 HG SER A 55 -4.025 3.735 15.633 1.00 3.43 H new ATOM 890 N GLY A 56 -2.893 2.681 12.167 1.00 1.57 N ATOM 891 CA GLY A 56 -3.314 2.511 10.745 1.00 1.46 C ATOM 892 C GLY A 56 -4.218 3.676 10.329 1.00 1.31 C ATOM 893 O GLY A 56 -5.035 3.547 9.437 1.00 1.38 O ATOM 0 H GLY A 56 -3.631 2.535 12.856 1.00 1.57 H new ATOM 0 HA2 GLY A 56 -2.437 2.470 10.099 1.00 1.46 H new ATOM 0 HA3 GLY A 56 -3.844 1.566 10.623 1.00 1.46 H new ATOM 897 N ALA A 57 -4.079 4.811 10.973 1.00 1.50 N ATOM 898 CA ALA A 57 -4.928 5.987 10.621 1.00 1.55 C ATOM 899 C ALA A 57 -4.234 6.831 9.549 1.00 1.35 C ATOM 900 O ALA A 57 -4.879 7.506 8.768 1.00 1.30 O ATOM 901 CB ALA A 57 -5.156 6.839 11.871 1.00 1.86 C ATOM 0 H ALA A 57 -3.412 4.971 11.728 1.00 1.50 H new ATOM 0 HA ALA A 57 -5.885 5.636 10.235 1.00 1.55 H new ATOM 0 HB1 ALA A 57 -5.776 7.699 11.617 1.00 1.86 H new ATOM 0 HB2 ALA A 57 -5.658 6.242 12.632 1.00 1.86 H new ATOM 0 HB3 ALA A 57 -4.196 7.184 12.256 1.00 1.86 H new ATOM 907 N GLU A 58 -2.923 6.804 9.506 1.00 1.30 N ATOM 908 CA GLU A 58 -2.183 7.611 8.488 1.00 1.17 C ATOM 909 C GLU A 58 -2.593 7.173 7.079 1.00 0.99 C ATOM 910 O GLU A 58 -3.004 7.979 6.263 1.00 0.84 O ATOM 911 CB GLU A 58 -0.678 7.405 8.669 1.00 1.24 C ATOM 912 CG GLU A 58 -0.244 7.969 10.024 1.00 1.85 C ATOM 913 CD GLU A 58 -0.153 9.494 9.936 1.00 2.38 C ATOM 914 OE1 GLU A 58 -1.193 10.129 9.906 1.00 3.26 O ATOM 915 OE2 GLU A 58 0.957 10.000 9.901 1.00 3.32 O ATOM 0 H GLU A 58 -2.334 6.257 10.134 1.00 1.30 H new ATOM 0 HA GLU A 58 -2.426 8.665 8.621 1.00 1.17 H new ATOM 0 HB2 GLU A 58 -0.436 6.344 8.611 1.00 1.24 H new ATOM 0 HB3 GLU A 58 -0.133 7.901 7.866 1.00 1.24 H new ATOM 0 HG2 GLU A 58 -0.958 7.680 10.796 1.00 1.85 H new ATOM 0 HG3 GLU A 58 0.721 7.552 10.311 1.00 1.85 H new ATOM 922 N ALA A 59 -2.497 5.898 6.786 1.00 1.14 N ATOM 923 CA ALA A 59 -2.892 5.404 5.429 1.00 1.03 C ATOM 924 C ALA A 59 -4.325 5.856 5.108 1.00 1.05 C ATOM 925 O ALA A 59 -4.702 5.984 3.958 1.00 1.01 O ATOM 926 CB ALA A 59 -2.821 3.875 5.400 1.00 1.19 C ATOM 0 H ALA A 59 -2.162 5.179 7.427 1.00 1.14 H new ATOM 0 HA ALA A 59 -2.209 5.815 4.685 1.00 1.03 H new ATOM 0 HB1 ALA A 59 -3.109 3.516 4.412 1.00 1.19 H new ATOM 0 HB2 ALA A 59 -1.803 3.554 5.621 1.00 1.19 H new ATOM 0 HB3 ALA A 59 -3.501 3.465 6.147 1.00 1.19 H new ATOM 932 N LYS A 60 -5.119 6.108 6.124 1.00 1.24 N ATOM 933 CA LYS A 60 -6.519 6.565 5.891 1.00 1.40 C ATOM 934 C LYS A 60 -6.501 8.009 5.387 1.00 1.29 C ATOM 935 O LYS A 60 -7.216 8.360 4.468 1.00 1.34 O ATOM 936 CB LYS A 60 -7.305 6.492 7.202 1.00 1.70 C ATOM 937 CG LYS A 60 -8.797 6.345 6.896 1.00 1.76 C ATOM 938 CD LYS A 60 -9.615 7.053 7.978 1.00 2.64 C ATOM 939 CE LYS A 60 -11.041 6.498 7.981 1.00 2.89 C ATOM 940 NZ LYS A 60 -11.967 7.508 8.567 1.00 4.03 N ATOM 0 H LYS A 60 -4.853 6.015 7.104 1.00 1.24 H new ATOM 0 HA LYS A 60 -6.994 5.924 5.148 1.00 1.40 H new ATOM 0 HB2 LYS A 60 -6.960 5.647 7.798 1.00 1.70 H new ATOM 0 HB3 LYS A 60 -7.131 7.391 7.793 1.00 1.70 H new ATOM 0 HG2 LYS A 60 -9.022 6.772 5.918 1.00 1.76 H new ATOM 0 HG3 LYS A 60 -9.068 5.290 6.853 1.00 1.76 H new ATOM 0 HD2 LYS A 60 -9.153 6.905 8.954 1.00 2.64 H new ATOM 0 HD3 LYS A 60 -9.631 8.127 7.793 1.00 2.64 H new ATOM 0 HE2 LYS A 60 -11.349 6.253 6.965 1.00 2.89 H new ATOM 0 HE3 LYS A 60 -11.082 5.574 8.558 1.00 2.89 H new ATOM 0 HZ1 LYS A 60 -12.936 7.131 8.569 1.00 4.03 H new ATOM 0 HZ2 LYS A 60 -11.676 7.721 9.543 1.00 4.03 H new ATOM 0 HZ3 LYS A 60 -11.936 8.379 7.999 1.00 4.03 H new ATOM 954 N LYS A 61 -5.684 8.849 5.980 1.00 1.22 N ATOM 955 CA LYS A 61 -5.616 10.273 5.530 1.00 1.21 C ATOM 956 C LYS A 61 -5.189 10.329 4.050 1.00 1.00 C ATOM 957 O LYS A 61 -5.412 11.314 3.373 1.00 1.17 O ATOM 958 CB LYS A 61 -4.642 11.067 6.441 1.00 1.29 C ATOM 959 CG LYS A 61 -3.188 10.995 5.940 1.00 1.53 C ATOM 960 CD LYS A 61 -2.226 11.175 7.117 1.00 2.24 C ATOM 961 CE LYS A 61 -0.984 11.936 6.648 1.00 2.59 C ATOM 962 NZ LYS A 61 -0.338 12.602 7.815 1.00 3.49 N ATOM 0 H LYS A 61 -5.064 8.609 6.754 1.00 1.22 H new ATOM 0 HA LYS A 61 -6.599 10.736 5.613 1.00 1.21 H new ATOM 0 HB2 LYS A 61 -4.958 12.109 6.486 1.00 1.29 H new ATOM 0 HB3 LYS A 61 -4.695 10.674 7.456 1.00 1.29 H new ATOM 0 HG2 LYS A 61 -3.008 10.036 5.454 1.00 1.53 H new ATOM 0 HG3 LYS A 61 -3.012 11.769 5.193 1.00 1.53 H new ATOM 0 HD2 LYS A 61 -2.718 11.721 7.922 1.00 2.24 H new ATOM 0 HD3 LYS A 61 -1.940 10.203 7.519 1.00 2.24 H new ATOM 0 HE2 LYS A 61 -0.282 11.250 6.173 1.00 2.59 H new ATOM 0 HE3 LYS A 61 -1.261 12.678 5.899 1.00 2.59 H new ATOM 0 HZ1 LYS A 61 0.679 12.717 7.630 1.00 3.49 H new ATOM 0 HZ2 LYS A 61 -0.770 13.536 7.965 1.00 3.49 H new ATOM 0 HZ3 LYS A 61 -0.471 12.018 8.665 1.00 3.49 H new ATOM 976 N LEU A 62 -4.576 9.274 3.549 1.00 0.76 N ATOM 977 CA LEU A 62 -4.131 9.255 2.113 1.00 0.82 C ATOM 978 C LEU A 62 -5.300 9.684 1.192 1.00 1.20 C ATOM 979 O LEU A 62 -6.446 9.564 1.579 1.00 2.15 O ATOM 980 CB LEU A 62 -3.695 7.836 1.717 1.00 1.15 C ATOM 981 CG LEU A 62 -2.574 7.332 2.634 1.00 1.33 C ATOM 982 CD1 LEU A 62 -2.200 5.905 2.223 1.00 1.85 C ATOM 983 CD2 LEU A 62 -1.340 8.234 2.509 1.00 1.41 C ATOM 0 H LEU A 62 -4.365 8.426 4.075 1.00 0.76 H new ATOM 0 HA LEU A 62 -3.295 9.946 2.001 1.00 0.82 H new ATOM 0 HB2 LEU A 62 -4.548 7.160 1.774 1.00 1.15 H new ATOM 0 HB3 LEU A 62 -3.353 7.832 0.682 1.00 1.15 H new ATOM 0 HG LEU A 62 -2.920 7.348 3.667 1.00 1.33 H new ATOM 0 HD11 LEU A 62 -1.403 5.537 2.869 1.00 1.85 H new ATOM 0 HD12 LEU A 62 -3.072 5.258 2.319 1.00 1.85 H new ATOM 0 HD13 LEU A 62 -1.858 5.902 1.188 1.00 1.85 H new ATOM 0 HD21 LEU A 62 -0.552 7.865 3.165 1.00 1.41 H new ATOM 0 HD22 LEU A 62 -0.987 8.227 1.478 1.00 1.41 H new ATOM 0 HD23 LEU A 62 -1.603 9.252 2.795 1.00 1.41 H new ATOM 995 N PRO A 63 -4.989 10.176 0.005 1.00 0.99 N ATOM 996 CA PRO A 63 -6.028 10.616 -0.944 1.00 1.35 C ATOM 997 C PRO A 63 -6.953 9.449 -1.302 1.00 2.11 C ATOM 998 O PRO A 63 -8.162 9.563 -1.226 1.00 3.85 O ATOM 999 CB PRO A 63 -5.259 11.102 -2.182 1.00 1.53 C ATOM 1000 CG PRO A 63 -3.747 10.925 -1.897 1.00 2.16 C ATOM 1001 CD PRO A 63 -3.604 10.330 -0.489 1.00 1.62 C ATOM 0 HA PRO A 63 -6.661 11.399 -0.527 1.00 1.35 H new ATOM 0 HB2 PRO A 63 -5.552 10.530 -3.063 1.00 1.53 H new ATOM 0 HB3 PRO A 63 -5.489 12.147 -2.389 1.00 1.53 H new ATOM 0 HG2 PRO A 63 -3.293 10.267 -2.638 1.00 2.16 H new ATOM 0 HG3 PRO A 63 -3.231 11.883 -1.962 1.00 2.16 H new ATOM 0 HD2 PRO A 63 -3.086 9.371 -0.517 1.00 1.62 H new ATOM 0 HD3 PRO A 63 -3.024 10.987 0.160 1.00 1.62 H new ATOM 1009 N GLY A 64 -6.393 8.330 -1.695 1.00 1.65 N ATOM 1010 CA GLY A 64 -7.242 7.158 -2.062 1.00 2.65 C ATOM 1011 C GLY A 64 -6.363 5.933 -2.328 1.00 1.68 C ATOM 1012 O GLY A 64 -5.842 5.758 -3.414 1.00 1.79 O ATOM 0 H GLY A 64 -5.387 8.180 -1.777 1.00 1.65 H new ATOM 0 HA2 GLY A 64 -7.945 6.943 -1.258 1.00 2.65 H new ATOM 0 HA3 GLY A 64 -7.833 7.390 -2.948 1.00 2.65 H new ATOM 1016 N VAL A 65 -6.211 5.080 -1.348 1.00 1.66 N ATOM 1017 CA VAL A 65 -5.382 3.851 -1.533 1.00 1.56 C ATOM 1018 C VAL A 65 -6.326 2.649 -1.714 1.00 2.78 C ATOM 1019 O VAL A 65 -5.993 1.688 -2.383 1.00 4.88 O ATOM 1020 CB VAL A 65 -4.463 3.675 -0.298 1.00 1.51 C ATOM 1021 CG1 VAL A 65 -3.934 2.231 -0.187 1.00 1.59 C ATOM 1022 CG2 VAL A 65 -3.271 4.635 -0.429 1.00 1.62 C ATOM 0 H VAL A 65 -6.628 5.182 -0.423 1.00 1.66 H new ATOM 0 HA VAL A 65 -4.749 3.930 -2.417 1.00 1.56 H new ATOM 0 HB VAL A 65 -5.044 3.894 0.598 1.00 1.51 H new ATOM 0 HG11 VAL A 65 -3.293 2.145 0.690 1.00 1.59 H new ATOM 0 HG12 VAL A 65 -4.773 1.542 -0.092 1.00 1.59 H new ATOM 0 HG13 VAL A 65 -3.361 1.984 -1.081 1.00 1.59 H new ATOM 0 HG21 VAL A 65 -2.616 4.521 0.435 1.00 1.62 H new ATOM 0 HG22 VAL A 65 -2.716 4.404 -1.338 1.00 1.62 H new ATOM 0 HG23 VAL A 65 -3.634 5.662 -0.476 1.00 1.62 H new ATOM 1032 N GLY A 66 -7.496 2.702 -1.129 1.00 1.96 N ATOM 1033 CA GLY A 66 -8.460 1.570 -1.269 1.00 3.25 C ATOM 1034 C GLY A 66 -8.775 0.986 0.109 1.00 2.28 C ATOM 1035 O GLY A 66 -7.994 1.104 1.034 1.00 2.79 O ATOM 0 H GLY A 66 -7.825 3.482 -0.560 1.00 1.96 H new ATOM 0 HA2 GLY A 66 -9.377 1.918 -1.745 1.00 3.25 H new ATOM 0 HA3 GLY A 66 -8.039 0.799 -1.914 1.00 3.25 H new ATOM 1039 N THR A 67 -9.913 0.356 0.247 1.00 2.03 N ATOM 1040 CA THR A 67 -10.289 -0.243 1.561 1.00 1.84 C ATOM 1041 C THR A 67 -9.559 -1.575 1.739 1.00 1.84 C ATOM 1042 O THR A 67 -9.130 -1.916 2.825 1.00 3.01 O ATOM 1043 CB THR A 67 -11.801 -0.479 1.600 1.00 2.83 C ATOM 1044 OG1 THR A 67 -12.183 -1.279 0.490 1.00 3.86 O ATOM 1045 CG2 THR A 67 -12.530 0.864 1.539 1.00 3.02 C ATOM 0 H THR A 67 -10.600 0.231 -0.497 1.00 2.03 H new ATOM 0 HA THR A 67 -10.008 0.436 2.366 1.00 1.84 H new ATOM 0 HB THR A 67 -12.065 -0.992 2.525 1.00 2.83 H new ATOM 0 HG1 THR A 67 -13.151 -1.432 0.515 1.00 3.86 H new ATOM 0 HG21 THR A 67 -13.606 0.695 1.567 1.00 3.02 H new ATOM 0 HG22 THR A 67 -12.237 1.476 2.392 1.00 3.02 H new ATOM 0 HG23 THR A 67 -12.267 1.379 0.615 1.00 3.02 H new ATOM 1053 N LYS A 68 -9.412 -2.327 0.677 1.00 1.53 N ATOM 1054 CA LYS A 68 -8.706 -3.638 0.773 1.00 1.51 C ATOM 1055 C LYS A 68 -7.201 -3.392 0.897 1.00 1.15 C ATOM 1056 O LYS A 68 -6.502 -4.108 1.590 1.00 1.23 O ATOM 1057 CB LYS A 68 -8.988 -4.464 -0.485 1.00 2.00 C ATOM 1058 CG LYS A 68 -10.386 -5.077 -0.390 1.00 2.12 C ATOM 1059 CD LYS A 68 -10.288 -6.488 0.195 1.00 3.16 C ATOM 1060 CE LYS A 68 -11.583 -7.251 -0.090 1.00 3.76 C ATOM 1061 NZ LYS A 68 -12.522 -7.083 1.057 1.00 4.65 N ATOM 0 H LYS A 68 -9.752 -2.087 -0.254 1.00 1.53 H new ATOM 0 HA LYS A 68 -9.061 -4.182 1.648 1.00 1.51 H new ATOM 0 HB2 LYS A 68 -8.915 -3.833 -1.371 1.00 2.00 H new ATOM 0 HB3 LYS A 68 -8.241 -5.251 -0.592 1.00 2.00 H new ATOM 0 HG2 LYS A 68 -11.025 -4.456 0.238 1.00 2.12 H new ATOM 0 HG3 LYS A 68 -10.847 -5.113 -1.377 1.00 2.12 H new ATOM 0 HD2 LYS A 68 -9.439 -7.015 -0.241 1.00 3.16 H new ATOM 0 HD3 LYS A 68 -10.113 -6.436 1.270 1.00 3.16 H new ATOM 0 HE2 LYS A 68 -12.042 -6.880 -1.007 1.00 3.76 H new ATOM 0 HE3 LYS A 68 -11.368 -8.308 -0.246 1.00 3.76 H new ATOM 0 HZ1 LYS A 68 -13.403 -7.602 0.864 1.00 4.65 H new ATOM 0 HZ2 LYS A 68 -12.083 -7.457 1.923 1.00 4.65 H new ATOM 0 HZ3 LYS A 68 -12.736 -6.073 1.185 1.00 4.65 H new ATOM 1075 N ILE A 69 -6.702 -2.378 0.234 1.00 0.89 N ATOM 1076 CA ILE A 69 -5.244 -2.072 0.311 1.00 0.61 C ATOM 1077 C ILE A 69 -4.937 -1.387 1.643 1.00 0.51 C ATOM 1078 O ILE A 69 -3.842 -1.489 2.160 1.00 0.60 O ATOM 1079 CB ILE A 69 -4.853 -1.146 -0.845 1.00 0.56 C ATOM 1080 CG1 ILE A 69 -5.289 -1.773 -2.178 1.00 0.72 C ATOM 1081 CG2 ILE A 69 -3.337 -0.925 -0.844 1.00 0.72 C ATOM 1082 CD1 ILE A 69 -4.585 -3.117 -2.394 1.00 2.51 C ATOM 0 H ILE A 69 -7.245 -1.749 -0.358 1.00 0.89 H new ATOM 0 HA ILE A 69 -4.674 -2.998 0.240 1.00 0.61 H new ATOM 0 HB ILE A 69 -5.352 -0.185 -0.721 1.00 0.56 H new ATOM 0 HG12 ILE A 69 -6.369 -1.917 -2.183 1.00 0.72 H new ATOM 0 HG13 ILE A 69 -5.054 -1.096 -2.999 1.00 0.72 H new ATOM 0 HG21 ILE A 69 -3.065 -0.266 -1.668 1.00 0.72 H new ATOM 0 HG22 ILE A 69 -3.036 -0.469 0.099 1.00 0.72 H new ATOM 0 HG23 ILE A 69 -2.830 -1.882 -0.963 1.00 0.72 H new ATOM 0 HD11 ILE A 69 -4.905 -3.547 -3.343 1.00 2.51 H new ATOM 0 HD12 ILE A 69 -3.506 -2.964 -2.411 1.00 2.51 H new ATOM 0 HD13 ILE A 69 -4.842 -3.797 -1.582 1.00 2.51 H new ATOM 1094 N ALA A 70 -5.896 -0.695 2.205 1.00 0.58 N ATOM 1095 CA ALA A 70 -5.663 -0.011 3.509 1.00 0.65 C ATOM 1096 C ALA A 70 -5.559 -1.063 4.617 1.00 0.68 C ATOM 1097 O ALA A 70 -4.880 -0.868 5.607 1.00 0.80 O ATOM 1098 CB ALA A 70 -6.827 0.936 3.808 1.00 0.83 C ATOM 0 H ALA A 70 -6.831 -0.575 1.815 1.00 0.58 H new ATOM 0 HA ALA A 70 -4.738 0.563 3.461 1.00 0.65 H new ATOM 0 HB1 ALA A 70 -6.654 1.435 4.762 1.00 0.83 H new ATOM 0 HB2 ALA A 70 -6.902 1.682 3.017 1.00 0.83 H new ATOM 0 HB3 ALA A 70 -7.755 0.367 3.859 1.00 0.83 H new ATOM 1104 N GLU A 71 -6.228 -2.178 4.452 1.00 0.69 N ATOM 1105 CA GLU A 71 -6.174 -3.252 5.486 1.00 0.80 C ATOM 1106 C GLU A 71 -4.847 -4.006 5.366 1.00 0.75 C ATOM 1107 O GLU A 71 -4.275 -4.429 6.353 1.00 0.77 O ATOM 1108 CB GLU A 71 -7.335 -4.226 5.271 1.00 1.01 C ATOM 1109 CG GLU A 71 -8.661 -3.491 5.472 1.00 2.13 C ATOM 1110 CD GLU A 71 -9.052 -3.536 6.950 1.00 2.74 C ATOM 1111 OE1 GLU A 71 -8.495 -2.767 7.714 1.00 3.90 O ATOM 1112 OE2 GLU A 71 -9.905 -4.339 7.293 1.00 3.14 O ATOM 0 H GLU A 71 -6.811 -2.389 3.642 1.00 0.69 H new ATOM 0 HA GLU A 71 -6.252 -2.807 6.478 1.00 0.80 H new ATOM 0 HB2 GLU A 71 -7.289 -4.647 4.267 1.00 1.01 H new ATOM 0 HB3 GLU A 71 -7.259 -5.059 5.970 1.00 1.01 H new ATOM 0 HG2 GLU A 71 -8.569 -2.457 5.141 1.00 2.13 H new ATOM 0 HG3 GLU A 71 -9.440 -3.952 4.865 1.00 2.13 H new ATOM 1119 N LYS A 72 -4.353 -4.172 4.164 1.00 0.76 N ATOM 1120 CA LYS A 72 -3.059 -4.894 3.972 1.00 0.82 C ATOM 1121 C LYS A 72 -1.931 -4.072 4.598 1.00 0.73 C ATOM 1122 O LYS A 72 -1.094 -4.590 5.317 1.00 0.91 O ATOM 1123 CB LYS A 72 -2.797 -5.081 2.470 1.00 0.92 C ATOM 1124 CG LYS A 72 -2.938 -6.561 2.097 1.00 1.33 C ATOM 1125 CD LYS A 72 -4.347 -6.824 1.556 1.00 2.19 C ATOM 1126 CE LYS A 72 -5.241 -7.349 2.682 1.00 3.67 C ATOM 1127 NZ LYS A 72 -6.184 -8.364 2.134 1.00 4.32 N ATOM 0 H LYS A 72 -4.792 -3.838 3.306 1.00 0.76 H new ATOM 0 HA LYS A 72 -3.105 -5.872 4.451 1.00 0.82 H new ATOM 0 HB2 LYS A 72 -3.501 -4.482 1.892 1.00 0.92 H new ATOM 0 HB3 LYS A 72 -1.797 -4.727 2.219 1.00 0.92 H new ATOM 0 HG2 LYS A 72 -2.194 -6.830 1.347 1.00 1.33 H new ATOM 0 HG3 LYS A 72 -2.751 -7.186 2.970 1.00 1.33 H new ATOM 0 HD2 LYS A 72 -4.766 -5.906 1.144 1.00 2.19 H new ATOM 0 HD3 LYS A 72 -4.306 -7.549 0.743 1.00 2.19 H new ATOM 0 HE2 LYS A 72 -4.631 -7.791 3.469 1.00 3.67 H new ATOM 0 HE3 LYS A 72 -5.796 -6.527 3.133 1.00 3.67 H new ATOM 0 HZ1 LYS A 72 -6.792 -8.721 2.898 1.00 4.32 H new ATOM 0 HZ2 LYS A 72 -6.774 -7.927 1.397 1.00 4.32 H new ATOM 0 HZ3 LYS A 72 -5.645 -9.153 1.723 1.00 4.32 H new ATOM 1141 N ILE A 73 -1.906 -2.790 4.332 1.00 0.60 N ATOM 1142 CA ILE A 73 -0.843 -1.920 4.911 1.00 0.61 C ATOM 1143 C ILE A 73 -0.975 -1.927 6.438 1.00 0.56 C ATOM 1144 O ILE A 73 0.005 -1.836 7.157 1.00 0.64 O ATOM 1145 CB ILE A 73 -0.995 -0.496 4.358 1.00 0.83 C ATOM 1146 CG1 ILE A 73 -0.845 -0.543 2.829 1.00 1.23 C ATOM 1147 CG2 ILE A 73 0.088 0.411 4.955 1.00 0.87 C ATOM 1148 CD1 ILE A 73 -1.000 0.861 2.236 1.00 1.02 C ATOM 0 H ILE A 73 -2.580 -2.309 3.736 1.00 0.60 H new ATOM 0 HA ILE A 73 0.144 -2.293 4.639 1.00 0.61 H new ATOM 0 HB ILE A 73 -1.974 -0.098 4.624 1.00 0.83 H new ATOM 0 HG12 ILE A 73 0.131 -0.951 2.565 1.00 1.23 H new ATOM 0 HG13 ILE A 73 -1.595 -1.210 2.404 1.00 1.23 H new ATOM 0 HG21 ILE A 73 -0.024 1.420 4.559 1.00 0.87 H new ATOM 0 HG22 ILE A 73 -0.013 0.433 6.040 1.00 0.87 H new ATOM 0 HG23 ILE A 73 1.072 0.025 4.690 1.00 0.87 H new ATOM 0 HD11 ILE A 73 -0.891 0.812 1.153 1.00 1.02 H new ATOM 0 HD12 ILE A 73 -1.986 1.254 2.485 1.00 1.02 H new ATOM 0 HD13 ILE A 73 -0.233 1.517 2.648 1.00 1.02 H new ATOM 1160 N ASP A 74 -2.180 -2.057 6.933 1.00 0.68 N ATOM 1161 CA ASP A 74 -2.386 -2.098 8.408 1.00 0.93 C ATOM 1162 C ASP A 74 -1.835 -3.420 8.949 1.00 1.00 C ATOM 1163 O ASP A 74 -1.387 -3.501 10.077 1.00 1.23 O ATOM 1164 CB ASP A 74 -3.882 -2.000 8.718 1.00 1.11 C ATOM 1165 CG ASP A 74 -4.077 -1.631 10.190 1.00 1.44 C ATOM 1166 OD1 ASP A 74 -3.614 -2.381 11.034 1.00 2.23 O ATOM 1167 OD2 ASP A 74 -4.686 -0.606 10.447 1.00 2.41 O ATOM 0 H ASP A 74 -3.031 -2.137 6.376 1.00 0.68 H new ATOM 0 HA ASP A 74 -1.867 -1.262 8.878 1.00 0.93 H new ATOM 0 HB2 ASP A 74 -4.348 -1.249 8.080 1.00 1.11 H new ATOM 0 HB3 ASP A 74 -4.371 -2.950 8.503 1.00 1.11 H new ATOM 1172 N GLU A 75 -1.861 -4.457 8.144 1.00 0.94 N ATOM 1173 CA GLU A 75 -1.336 -5.779 8.595 1.00 1.18 C ATOM 1174 C GLU A 75 0.156 -5.648 8.908 1.00 1.28 C ATOM 1175 O GLU A 75 0.645 -6.200 9.875 1.00 1.55 O ATOM 1176 CB GLU A 75 -1.539 -6.816 7.489 1.00 1.25 C ATOM 1177 CG GLU A 75 -3.034 -7.071 7.296 1.00 2.25 C ATOM 1178 CD GLU A 75 -3.470 -8.246 8.174 1.00 2.87 C ATOM 1179 OE1 GLU A 75 -2.820 -9.277 8.114 1.00 2.94 O ATOM 1180 OE2 GLU A 75 -4.444 -8.095 8.891 1.00 4.25 O ATOM 0 H GLU A 75 -2.225 -4.441 7.191 1.00 0.94 H new ATOM 0 HA GLU A 75 -1.871 -6.099 9.489 1.00 1.18 H new ATOM 0 HB2 GLU A 75 -1.097 -6.461 6.558 1.00 1.25 H new ATOM 0 HB3 GLU A 75 -1.032 -7.745 7.749 1.00 1.25 H new ATOM 0 HG2 GLU A 75 -3.602 -6.178 7.557 1.00 2.25 H new ATOM 0 HG3 GLU A 75 -3.244 -7.288 6.249 1.00 2.25 H new ATOM 1187 N PHE A 76 0.880 -4.909 8.099 1.00 1.12 N ATOM 1188 CA PHE A 76 2.342 -4.729 8.355 1.00 1.25 C ATOM 1189 C PHE A 76 2.536 -4.052 9.704 1.00 1.32 C ATOM 1190 O PHE A 76 3.331 -4.477 10.521 1.00 1.51 O ATOM 1191 CB PHE A 76 2.975 -3.847 7.267 1.00 1.31 C ATOM 1192 CG PHE A 76 2.519 -4.255 5.876 1.00 1.14 C ATOM 1193 CD1 PHE A 76 2.237 -5.596 5.567 1.00 2.25 C ATOM 1194 CD2 PHE A 76 2.392 -3.274 4.884 1.00 1.91 C ATOM 1195 CE1 PHE A 76 1.826 -5.947 4.275 1.00 2.60 C ATOM 1196 CE2 PHE A 76 1.983 -3.626 3.594 1.00 2.00 C ATOM 1197 CZ PHE A 76 1.699 -4.962 3.289 1.00 1.83 C ATOM 0 H PHE A 76 0.521 -4.425 7.276 1.00 1.12 H new ATOM 0 HA PHE A 76 2.820 -5.708 8.347 1.00 1.25 H new ATOM 0 HB2 PHE A 76 2.711 -2.804 7.445 1.00 1.31 H new ATOM 0 HB3 PHE A 76 4.061 -3.916 7.329 1.00 1.31 H new ATOM 0 HD1 PHE A 76 2.337 -6.357 6.327 1.00 2.25 H new ATOM 0 HD2 PHE A 76 2.611 -2.242 5.116 1.00 1.91 H new ATOM 0 HE1 PHE A 76 1.607 -6.978 4.040 1.00 2.60 H new ATOM 0 HE2 PHE A 76 1.886 -2.866 2.832 1.00 2.00 H new ATOM 0 HZ PHE A 76 1.382 -5.233 2.293 1.00 1.83 H new ATOM 1207 N LEU A 77 1.826 -2.986 9.921 1.00 1.25 N ATOM 1208 CA LEU A 77 1.963 -2.233 11.198 1.00 1.43 C ATOM 1209 C LEU A 77 0.935 -2.721 12.228 1.00 1.58 C ATOM 1210 O LEU A 77 0.653 -2.039 13.195 1.00 1.90 O ATOM 1211 CB LEU A 77 1.764 -0.744 10.908 1.00 1.42 C ATOM 1212 CG LEU A 77 2.662 -0.329 9.727 1.00 1.22 C ATOM 1213 CD1 LEU A 77 1.907 0.638 8.821 1.00 2.08 C ATOM 1214 CD2 LEU A 77 3.931 0.335 10.256 1.00 2.30 C ATOM 0 H LEU A 77 1.149 -2.598 9.264 1.00 1.25 H new ATOM 0 HA LEU A 77 2.956 -2.399 11.617 1.00 1.43 H new ATOM 0 HB2 LEU A 77 0.719 -0.545 10.672 1.00 1.42 H new ATOM 0 HB3 LEU A 77 2.010 -0.154 11.791 1.00 1.42 H new ATOM 0 HG LEU A 77 2.935 -1.214 9.152 1.00 1.22 H new ATOM 0 HD11 LEU A 77 2.546 0.929 7.987 1.00 2.08 H new ATOM 0 HD12 LEU A 77 1.009 0.152 8.438 1.00 2.08 H new ATOM 0 HD13 LEU A 77 1.626 1.525 9.389 1.00 2.08 H new ATOM 0 HD21 LEU A 77 4.565 0.628 9.419 1.00 2.30 H new ATOM 0 HD22 LEU A 77 3.665 1.219 10.836 1.00 2.30 H new ATOM 0 HD23 LEU A 77 4.471 -0.367 10.892 1.00 2.30 H new ATOM 1226 N ALA A 78 0.379 -3.894 12.035 1.00 1.47 N ATOM 1227 CA ALA A 78 -0.622 -4.421 13.008 1.00 1.66 C ATOM 1228 C ALA A 78 0.102 -5.228 14.088 1.00 1.96 C ATOM 1229 O ALA A 78 0.042 -4.908 15.260 1.00 2.40 O ATOM 1230 CB ALA A 78 -1.619 -5.323 12.279 1.00 1.60 C ATOM 0 H ALA A 78 0.577 -4.507 11.244 1.00 1.47 H new ATOM 0 HA ALA A 78 -1.157 -3.590 13.468 1.00 1.66 H new ATOM 0 HB1 ALA A 78 -2.350 -5.707 12.991 1.00 1.60 H new ATOM 0 HB2 ALA A 78 -2.132 -4.749 11.507 1.00 1.60 H new ATOM 0 HB3 ALA A 78 -1.087 -6.156 11.819 1.00 1.60 H new