USER MOD reduce.3.24.130724 H: found=0, std=0, add=511, rem=0, adj=14 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 -170:sc= -0.404 USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN :FLIP amide:sc= 0.686 F(o=0,f=0.69) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= -0.488 K(o=-0.49,f=-1) USER MOD Single : A 34 HIS : no HD1:sc= -2.98 X(o=-3,f=-3!) USER MOD Single : A 35 LYS NZ :NH3+ -152:sc= 0 (180deg=-0.00337) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=-0.19) USER MOD Single : A 39 TYR OH : rot 180:sc= -0.841 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+ -147:sc= -0.124 (180deg=-0.772) USER MOD Single : A 49 TYR OH : rot -62:sc= -2.17 USER MOD Single : A 51 HIS :FLIP no HE2:sc= -5.38 F(o=-7.7!,f=-5.4) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ -159:sc= -0.0212 (180deg=-0.156) USER MOD Single : A 55 SER OG : rot 180:sc= 0.00268 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+ 174:sc= 0 (180deg=-0.0608) USER MOD Single : A 72 LYS NZ :NH3+ -134:sc= 0 (180deg=-0.0454) USER MOD ----------------------------------------------------------------- ATOM 202 N GLY A 13 10.453 2.680 6.456 1.00 3.54 N ATOM 203 CA GLY A 13 10.411 1.947 5.151 1.00 3.25 C ATOM 204 C GLY A 13 9.761 0.576 5.349 1.00 2.27 C ATOM 205 O GLY A 13 10.046 -0.118 6.308 1.00 2.54 O ATOM 0 HA2 GLY A 13 9.849 2.524 4.417 1.00 3.25 H new ATOM 0 HA3 GLY A 13 11.420 1.828 4.757 1.00 3.25 H new ATOM 209 N GLY A 14 8.898 0.176 4.445 1.00 1.83 N ATOM 210 CA GLY A 14 8.242 -1.158 4.581 1.00 1.26 C ATOM 211 C GLY A 14 6.844 -1.152 3.945 1.00 1.03 C ATOM 212 O GLY A 14 6.286 -2.199 3.676 1.00 1.09 O ATOM 0 H GLY A 14 8.622 0.715 3.624 1.00 1.83 H new ATOM 0 HA2 GLY A 14 8.859 -1.920 4.105 1.00 1.26 H new ATOM 0 HA3 GLY A 14 8.164 -1.423 5.635 1.00 1.26 H new ATOM 216 N ILE A 15 6.264 0.005 3.715 1.00 0.87 N ATOM 217 CA ILE A 15 4.894 0.041 3.111 1.00 0.68 C ATOM 218 C ILE A 15 4.951 -0.213 1.611 1.00 0.54 C ATOM 219 O ILE A 15 4.420 -1.189 1.119 1.00 0.70 O ATOM 220 CB ILE A 15 4.241 1.398 3.303 1.00 0.60 C ATOM 221 CG1 ILE A 15 4.382 1.875 4.742 1.00 0.92 C ATOM 222 CG2 ILE A 15 2.761 1.256 2.970 1.00 0.58 C ATOM 223 CD1 ILE A 15 3.661 3.219 4.887 1.00 1.25 C ATOM 0 H ILE A 15 6.676 0.916 3.917 1.00 0.87 H new ATOM 0 HA ILE A 15 4.317 -0.735 3.614 1.00 0.68 H new ATOM 0 HB ILE A 15 4.726 2.127 2.654 1.00 0.60 H new ATOM 0 HG12 ILE A 15 3.956 1.142 5.427 1.00 0.92 H new ATOM 0 HG13 ILE A 15 5.435 1.981 5.004 1.00 0.92 H new ATOM 0 HG21 ILE A 15 2.265 2.218 3.099 1.00 0.58 H new ATOM 0 HG22 ILE A 15 2.650 0.927 1.937 1.00 0.58 H new ATOM 0 HG23 ILE A 15 2.307 0.521 3.635 1.00 0.58 H new ATOM 0 HD11 ILE A 15 3.754 3.573 5.914 1.00 1.25 H new ATOM 0 HD12 ILE A 15 4.109 3.947 4.210 1.00 1.25 H new ATOM 0 HD13 ILE A 15 2.607 3.095 4.640 1.00 1.25 H new ATOM 235 N THR A 16 5.549 0.691 0.877 1.00 0.49 N ATOM 236 CA THR A 16 5.593 0.538 -0.603 1.00 0.64 C ATOM 237 C THR A 16 6.473 -0.653 -1.015 1.00 0.55 C ATOM 238 O THR A 16 6.521 -1.007 -2.177 1.00 0.59 O ATOM 239 CB THR A 16 6.105 1.827 -1.268 1.00 0.95 C ATOM 240 OG1 THR A 16 6.460 1.556 -2.616 1.00 1.09 O ATOM 241 CG2 THR A 16 7.323 2.369 -0.522 1.00 1.04 C ATOM 0 H THR A 16 6.007 1.526 1.241 1.00 0.49 H new ATOM 0 HA THR A 16 4.576 0.345 -0.944 1.00 0.64 H new ATOM 0 HB THR A 16 5.313 2.575 -1.236 1.00 0.95 H new ATOM 0 HG1 THR A 16 6.931 2.329 -2.992 1.00 1.09 H new ATOM 0 HG21 THR A 16 7.671 3.281 -1.007 1.00 1.04 H new ATOM 0 HG22 THR A 16 7.049 2.589 0.510 1.00 1.04 H new ATOM 0 HG23 THR A 16 8.119 1.625 -0.536 1.00 1.04 H new ATOM 249 N ASP A 17 7.161 -1.284 -0.090 1.00 0.58 N ATOM 250 CA ASP A 17 8.007 -2.456 -0.460 1.00 0.64 C ATOM 251 C ASP A 17 7.094 -3.663 -0.696 1.00 0.61 C ATOM 252 O ASP A 17 7.240 -4.389 -1.662 1.00 0.78 O ATOM 253 CB ASP A 17 8.982 -2.765 0.678 1.00 0.78 C ATOM 254 CG ASP A 17 10.100 -3.673 0.162 1.00 1.74 C ATOM 255 OD1 ASP A 17 11.011 -3.159 -0.467 1.00 2.10 O ATOM 256 OD2 ASP A 17 10.025 -4.866 0.403 1.00 3.27 O ATOM 0 H ASP A 17 7.171 -1.036 0.899 1.00 0.58 H new ATOM 0 HA ASP A 17 8.575 -2.235 -1.364 1.00 0.64 H new ATOM 0 HB2 ASP A 17 9.403 -1.840 1.071 1.00 0.78 H new ATOM 0 HB3 ASP A 17 8.456 -3.250 1.500 1.00 0.78 H new ATOM 261 N MET A 18 6.145 -3.875 0.183 1.00 0.57 N ATOM 262 CA MET A 18 5.206 -5.026 0.027 1.00 0.60 C ATOM 263 C MET A 18 4.025 -4.628 -0.866 1.00 0.54 C ATOM 264 O MET A 18 3.380 -5.473 -1.462 1.00 0.58 O ATOM 265 CB MET A 18 4.683 -5.444 1.403 1.00 0.71 C ATOM 266 CG MET A 18 5.863 -5.712 2.340 1.00 1.41 C ATOM 267 SD MET A 18 5.357 -6.881 3.626 1.00 1.92 S ATOM 268 CE MET A 18 5.866 -8.392 2.768 1.00 2.05 C ATOM 0 H MET A 18 5.981 -3.296 1.006 1.00 0.57 H new ATOM 0 HA MET A 18 5.737 -5.858 -0.436 1.00 0.60 H new ATOM 0 HB2 MET A 18 4.048 -4.660 1.816 1.00 0.71 H new ATOM 0 HB3 MET A 18 4.067 -6.338 1.313 1.00 0.71 H new ATOM 0 HG2 MET A 18 6.704 -6.116 1.777 1.00 1.41 H new ATOM 0 HG3 MET A 18 6.201 -4.780 2.793 1.00 1.41 H new ATOM 0 HE1 MET A 18 5.643 -9.257 3.392 1.00 2.05 H new ATOM 0 HE2 MET A 18 5.325 -8.475 1.825 1.00 2.05 H new ATOM 0 HE3 MET A 18 6.937 -8.354 2.569 1.00 2.05 H new ATOM 278 N LEU A 19 3.749 -3.350 -0.987 1.00 0.52 N ATOM 279 CA LEU A 19 2.628 -2.906 -1.859 1.00 0.51 C ATOM 280 C LEU A 19 3.094 -3.083 -3.295 1.00 0.49 C ATOM 281 O LEU A 19 2.436 -3.685 -4.128 1.00 0.55 O ATOM 282 CB LEU A 19 2.315 -1.432 -1.592 1.00 0.51 C ATOM 283 CG LEU A 19 0.826 -1.175 -1.832 1.00 0.81 C ATOM 284 CD1 LEU A 19 0.067 -1.283 -0.507 1.00 1.77 C ATOM 285 CD2 LEU A 19 0.634 0.227 -2.422 1.00 1.85 C ATOM 0 H LEU A 19 4.255 -2.599 -0.517 1.00 0.52 H new ATOM 0 HA LEU A 19 1.725 -3.485 -1.665 1.00 0.51 H new ATOM 0 HB2 LEU A 19 2.579 -1.173 -0.567 1.00 0.51 H new ATOM 0 HB3 LEU A 19 2.914 -0.798 -2.245 1.00 0.51 H new ATOM 0 HG LEU A 19 0.440 -1.916 -2.531 1.00 0.81 H new ATOM 0 HD11 LEU A 19 -0.994 -1.100 -0.679 1.00 1.77 H new ATOM 0 HD12 LEU A 19 0.200 -2.282 -0.092 1.00 1.77 H new ATOM 0 HD13 LEU A 19 0.454 -0.544 0.195 1.00 1.77 H new ATOM 0 HD21 LEU A 19 -0.427 0.408 -2.592 1.00 1.85 H new ATOM 0 HD22 LEU A 19 1.022 0.971 -1.726 1.00 1.85 H new ATOM 0 HD23 LEU A 19 1.171 0.300 -3.368 1.00 1.85 H new ATOM 297 N VAL A 20 4.267 -2.586 -3.563 1.00 0.47 N ATOM 298 CA VAL A 20 4.864 -2.724 -4.908 1.00 0.49 C ATOM 299 C VAL A 20 5.141 -4.213 -5.167 1.00 0.50 C ATOM 300 O VAL A 20 5.207 -4.644 -6.300 1.00 0.56 O ATOM 301 CB VAL A 20 6.166 -1.915 -4.943 1.00 0.54 C ATOM 302 CG1 VAL A 20 6.877 -2.118 -6.279 1.00 0.63 C ATOM 303 CG2 VAL A 20 5.840 -0.431 -4.765 1.00 0.57 C ATOM 0 H VAL A 20 4.844 -2.081 -2.890 1.00 0.47 H new ATOM 0 HA VAL A 20 4.192 -2.350 -5.680 1.00 0.49 H new ATOM 0 HB VAL A 20 6.819 -2.254 -4.138 1.00 0.54 H new ATOM 0 HG11 VAL A 20 7.800 -1.538 -6.292 1.00 0.63 H new ATOM 0 HG12 VAL A 20 7.110 -3.175 -6.410 1.00 0.63 H new ATOM 0 HG13 VAL A 20 6.229 -1.786 -7.090 1.00 0.63 H new ATOM 0 HG21 VAL A 20 6.762 0.150 -4.789 1.00 0.57 H new ATOM 0 HG22 VAL A 20 5.184 -0.103 -5.571 1.00 0.57 H new ATOM 0 HG23 VAL A 20 5.341 -0.280 -3.808 1.00 0.57 H new ATOM 313 N GLU A 21 5.297 -5.000 -4.122 1.00 0.53 N ATOM 314 CA GLU A 21 5.556 -6.459 -4.305 1.00 0.59 C ATOM 315 C GLU A 21 4.368 -7.092 -5.034 1.00 0.55 C ATOM 316 O GLU A 21 4.538 -7.889 -5.945 1.00 0.64 O ATOM 317 CB GLU A 21 5.727 -7.121 -2.936 1.00 0.71 C ATOM 318 CG GLU A 21 6.453 -8.457 -3.102 1.00 1.22 C ATOM 319 CD GLU A 21 5.952 -9.444 -2.047 1.00 2.26 C ATOM 320 OE1 GLU A 21 6.029 -9.117 -0.875 1.00 3.17 O ATOM 321 OE2 GLU A 21 5.499 -10.510 -2.429 1.00 3.19 O ATOM 0 H GLU A 21 5.255 -4.688 -3.152 1.00 0.53 H new ATOM 0 HA GLU A 21 6.464 -6.601 -4.891 1.00 0.59 H new ATOM 0 HB2 GLU A 21 6.293 -6.467 -2.272 1.00 0.71 H new ATOM 0 HB3 GLU A 21 4.753 -7.279 -2.473 1.00 0.71 H new ATOM 0 HG2 GLU A 21 6.278 -8.856 -4.101 1.00 1.22 H new ATOM 0 HG3 GLU A 21 7.529 -8.314 -3.000 1.00 1.22 H new ATOM 328 N LEU A 22 3.159 -6.738 -4.652 1.00 0.62 N ATOM 329 CA LEU A 22 1.969 -7.317 -5.343 1.00 0.78 C ATOM 330 C LEU A 22 1.990 -6.870 -6.803 1.00 0.80 C ATOM 331 O LEU A 22 1.671 -7.631 -7.692 1.00 0.97 O ATOM 332 CB LEU A 22 0.668 -6.844 -4.690 1.00 1.08 C ATOM 333 CG LEU A 22 -0.462 -7.817 -5.060 1.00 1.31 C ATOM 334 CD1 LEU A 22 -1.697 -7.520 -4.217 1.00 1.52 C ATOM 335 CD2 LEU A 22 -0.826 -7.660 -6.541 1.00 2.24 C ATOM 0 H LEU A 22 2.952 -6.081 -3.900 1.00 0.62 H new ATOM 0 HA LEU A 22 2.012 -8.404 -5.270 1.00 0.78 H new ATOM 0 HB2 LEU A 22 0.786 -6.798 -3.607 1.00 1.08 H new ATOM 0 HB3 LEU A 22 0.423 -5.837 -5.027 1.00 1.08 H new ATOM 0 HG LEU A 22 -0.121 -8.835 -4.872 1.00 1.31 H new ATOM 0 HD11 LEU A 22 -2.495 -8.213 -4.484 1.00 1.52 H new ATOM 0 HD12 LEU A 22 -1.453 -7.636 -3.161 1.00 1.52 H new ATOM 0 HD13 LEU A 22 -2.027 -6.498 -4.403 1.00 1.52 H new ATOM 0 HD21 LEU A 22 -1.628 -8.354 -6.794 1.00 2.24 H new ATOM 0 HD22 LEU A 22 -1.157 -6.639 -6.728 1.00 2.24 H new ATOM 0 HD23 LEU A 22 0.048 -7.876 -7.155 1.00 2.24 H new ATOM 347 N ALA A 23 2.366 -5.644 -7.054 1.00 0.72 N ATOM 348 CA ALA A 23 2.419 -5.162 -8.465 1.00 0.85 C ATOM 349 C ALA A 23 3.560 -5.881 -9.201 1.00 0.88 C ATOM 350 O ALA A 23 3.572 -5.964 -10.415 1.00 1.10 O ATOM 351 CB ALA A 23 2.661 -3.653 -8.482 1.00 0.93 C ATOM 0 H ALA A 23 2.637 -4.959 -6.348 1.00 0.72 H new ATOM 0 HA ALA A 23 1.473 -5.376 -8.963 1.00 0.85 H new ATOM 0 HB1 ALA A 23 2.700 -3.302 -9.513 1.00 0.93 H new ATOM 0 HB2 ALA A 23 1.850 -3.148 -7.957 1.00 0.93 H new ATOM 0 HB3 ALA A 23 3.607 -3.431 -7.988 1.00 0.93 H new ATOM 357 N ASN A 24 4.517 -6.408 -8.471 1.00 0.75 N ATOM 358 CA ASN A 24 5.657 -7.130 -9.107 1.00 0.87 C ATOM 359 C ASN A 24 5.265 -8.585 -9.412 1.00 0.92 C ATOM 360 O ASN A 24 5.987 -9.278 -10.100 1.00 1.07 O ATOM 361 CB ASN A 24 6.857 -7.117 -8.158 1.00 0.91 C ATOM 362 CG ASN A 24 8.151 -7.045 -8.971 1.00 1.43 C ATOM 363 OD1 ASN A 24 9.133 -6.297 -8.547 1.00 2.25 O flip ATOM 364 ND2 ASN A 24 8.270 -7.676 -10.002 1.00 2.29 N flip ATOM 0 H ASN A 24 4.553 -6.366 -7.453 1.00 0.75 H new ATOM 0 HA ASN A 24 5.915 -6.630 -10.041 1.00 0.87 H new ATOM 0 HB2 ASN A 24 6.791 -6.263 -7.483 1.00 0.91 H new ATOM 0 HB3 ASN A 24 6.854 -8.014 -7.539 1.00 0.91 H new ATOM 0 HD21 ASN A 24 7.503 -8.261 -10.334 1.00 2.29 H new ATOM 0 HD22 ASN A 24 9.137 -7.621 -10.536 1.00 2.29 H new ATOM 371 N PHE A 25 4.132 -9.050 -8.895 1.00 0.87 N ATOM 372 CA PHE A 25 3.649 -10.467 -9.133 1.00 0.99 C ATOM 373 C PHE A 25 4.038 -10.971 -10.536 1.00 1.23 C ATOM 374 O PHE A 25 4.418 -12.113 -10.710 1.00 1.45 O ATOM 375 CB PHE A 25 2.116 -10.500 -8.971 1.00 0.95 C ATOM 376 CG PHE A 25 1.740 -11.287 -7.737 1.00 1.04 C ATOM 377 CD1 PHE A 25 1.861 -12.680 -7.735 1.00 2.44 C ATOM 378 CD2 PHE A 25 1.268 -10.624 -6.603 1.00 1.77 C ATOM 379 CE1 PHE A 25 1.508 -13.412 -6.596 1.00 2.61 C ATOM 380 CE2 PHE A 25 0.914 -11.353 -5.462 1.00 1.87 C ATOM 381 CZ PHE A 25 1.033 -12.747 -5.458 1.00 1.50 C ATOM 0 H PHE A 25 3.512 -8.494 -8.307 1.00 0.87 H new ATOM 0 HA PHE A 25 4.124 -11.125 -8.405 1.00 0.99 H new ATOM 0 HB2 PHE A 25 1.729 -9.484 -8.896 1.00 0.95 H new ATOM 0 HB3 PHE A 25 1.659 -10.951 -9.852 1.00 0.95 H new ATOM 0 HD1 PHE A 25 2.227 -13.191 -8.613 1.00 2.44 H new ATOM 0 HD2 PHE A 25 1.176 -9.548 -6.606 1.00 1.77 H new ATOM 0 HE1 PHE A 25 1.602 -14.488 -6.594 1.00 2.61 H new ATOM 0 HE2 PHE A 25 0.549 -10.840 -4.585 1.00 1.87 H new ATOM 0 HZ PHE A 25 0.759 -13.310 -4.578 1.00 1.50 H new ATOM 391 N GLU A 26 3.983 -10.109 -11.522 1.00 1.32 N ATOM 392 CA GLU A 26 4.386 -10.496 -12.915 1.00 1.63 C ATOM 393 C GLU A 26 3.756 -11.831 -13.342 1.00 1.71 C ATOM 394 O GLU A 26 4.391 -12.634 -14.004 1.00 2.22 O ATOM 395 CB GLU A 26 5.911 -10.618 -12.971 1.00 1.88 C ATOM 396 CG GLU A 26 6.393 -10.354 -14.398 1.00 2.48 C ATOM 397 CD GLU A 26 7.753 -9.654 -14.359 1.00 2.87 C ATOM 398 OE1 GLU A 26 8.562 -10.021 -13.522 1.00 3.68 O ATOM 399 OE2 GLU A 26 7.960 -8.762 -15.164 1.00 3.31 O ATOM 0 H GLU A 26 3.673 -9.142 -11.422 1.00 1.32 H new ATOM 0 HA GLU A 26 4.032 -9.725 -13.600 1.00 1.63 H new ATOM 0 HB2 GLU A 26 6.369 -9.906 -12.284 1.00 1.88 H new ATOM 0 HB3 GLU A 26 6.219 -11.613 -12.650 1.00 1.88 H new ATOM 0 HG2 GLU A 26 6.472 -11.293 -14.946 1.00 2.48 H new ATOM 0 HG3 GLU A 26 5.669 -9.735 -14.929 1.00 2.48 H new ATOM 406 N LYS A 27 2.522 -12.079 -12.976 1.00 1.46 N ATOM 407 CA LYS A 27 1.878 -13.365 -13.376 1.00 1.63 C ATOM 408 C LYS A 27 0.394 -13.358 -13.008 1.00 1.61 C ATOM 409 O LYS A 27 -0.466 -13.385 -13.870 1.00 1.76 O ATOM 410 CB LYS A 27 2.574 -14.522 -12.654 1.00 1.86 C ATOM 411 CG LYS A 27 2.034 -15.856 -13.176 1.00 1.99 C ATOM 412 CD LYS A 27 2.718 -17.008 -12.439 1.00 2.63 C ATOM 413 CE LYS A 27 1.743 -18.180 -12.301 1.00 3.28 C ATOM 414 NZ LYS A 27 1.942 -19.128 -13.434 1.00 3.84 N ATOM 0 H LYS A 27 1.939 -11.452 -12.422 1.00 1.46 H new ATOM 0 HA LYS A 27 1.971 -13.487 -14.455 1.00 1.63 H new ATOM 0 HB2 LYS A 27 3.651 -14.467 -12.813 1.00 1.86 H new ATOM 0 HB3 LYS A 27 2.406 -14.446 -11.580 1.00 1.86 H new ATOM 0 HG2 LYS A 27 0.955 -15.906 -13.029 1.00 1.99 H new ATOM 0 HG3 LYS A 27 2.214 -15.939 -14.248 1.00 1.99 H new ATOM 0 HD2 LYS A 27 3.608 -17.324 -12.984 1.00 2.63 H new ATOM 0 HD3 LYS A 27 3.048 -16.678 -11.454 1.00 2.63 H new ATOM 0 HE2 LYS A 27 1.905 -18.692 -11.352 1.00 3.28 H new ATOM 0 HE3 LYS A 27 0.716 -17.814 -12.295 1.00 3.28 H new ATOM 0 HZ1 LYS A 27 1.280 -19.924 -13.341 1.00 3.84 H new ATOM 0 HZ2 LYS A 27 1.767 -18.636 -14.333 1.00 3.84 H new ATOM 0 HZ3 LYS A 27 2.918 -19.486 -13.420 1.00 3.84 H new ATOM 428 N ASN A 28 0.090 -13.343 -11.737 1.00 1.57 N ATOM 429 CA ASN A 28 -1.338 -13.360 -11.305 1.00 1.77 C ATOM 430 C ASN A 28 -1.889 -11.936 -11.164 1.00 1.59 C ATOM 431 O ASN A 28 -2.980 -11.751 -10.658 1.00 1.80 O ATOM 432 CB ASN A 28 -1.438 -14.071 -9.954 1.00 1.99 C ATOM 433 CG ASN A 28 -2.900 -14.425 -9.671 1.00 2.40 C ATOM 434 OD1 ASN A 28 -3.592 -13.695 -8.988 1.00 2.91 O ATOM 435 ND2 ASN A 28 -3.401 -15.522 -10.169 1.00 3.09 N ATOM 0 H ASN A 28 0.771 -13.320 -10.978 1.00 1.57 H new ATOM 0 HA ASN A 28 -1.924 -13.884 -12.060 1.00 1.77 H new ATOM 0 HB2 ASN A 28 -0.829 -14.975 -9.961 1.00 1.99 H new ATOM 0 HB3 ASN A 28 -1.048 -13.429 -9.164 1.00 1.99 H new ATOM 0 HD21 ASN A 28 -4.374 -15.768 -9.985 1.00 3.09 H new ATOM 0 HD22 ASN A 28 -2.820 -16.134 -10.742 1.00 3.09 H new ATOM 442 N VAL A 29 -1.162 -10.929 -11.595 1.00 1.54 N ATOM 443 CA VAL A 29 -1.679 -9.533 -11.457 1.00 1.50 C ATOM 444 C VAL A 29 -1.134 -8.639 -12.581 1.00 1.84 C ATOM 445 O VAL A 29 -1.854 -7.823 -13.127 1.00 2.45 O ATOM 446 CB VAL A 29 -1.269 -8.980 -10.084 1.00 1.10 C ATOM 447 CG1 VAL A 29 -1.804 -7.552 -9.899 1.00 1.24 C ATOM 448 CG2 VAL A 29 -1.856 -9.882 -8.993 1.00 1.27 C ATOM 0 H VAL A 29 -0.244 -11.014 -12.031 1.00 1.54 H new ATOM 0 HA VAL A 29 -2.766 -9.542 -11.536 1.00 1.50 H new ATOM 0 HB VAL A 29 -0.181 -8.959 -10.017 1.00 1.10 H new ATOM 0 HG11 VAL A 29 -1.505 -7.175 -8.921 1.00 1.24 H new ATOM 0 HG12 VAL A 29 -1.396 -6.907 -10.677 1.00 1.24 H new ATOM 0 HG13 VAL A 29 -2.892 -7.559 -9.967 1.00 1.24 H new ATOM 0 HG21 VAL A 29 -1.572 -9.500 -8.013 1.00 1.27 H new ATOM 0 HG22 VAL A 29 -2.943 -9.894 -9.077 1.00 1.27 H new ATOM 0 HG23 VAL A 29 -1.472 -10.895 -9.113 1.00 1.27 H new ATOM 496 N ILE A 33 -5.787 -6.164 -14.021 1.00 1.81 N ATOM 497 CA ILE A 33 -6.801 -6.608 -13.014 1.00 1.44 C ATOM 498 C ILE A 33 -7.457 -5.382 -12.376 1.00 1.54 C ATOM 499 O ILE A 33 -6.900 -4.300 -12.382 1.00 2.31 O ATOM 500 CB ILE A 33 -6.143 -7.448 -11.901 1.00 2.45 C ATOM 501 CG1 ILE A 33 -4.943 -8.255 -12.427 1.00 2.84 C ATOM 502 CG2 ILE A 33 -7.168 -8.414 -11.324 1.00 3.47 C ATOM 503 CD1 ILE A 33 -5.369 -9.145 -13.597 1.00 2.83 C ATOM 0 HA ILE A 33 -7.545 -7.217 -13.527 1.00 1.44 H new ATOM 0 HB ILE A 33 -5.784 -6.761 -11.135 1.00 2.45 H new ATOM 0 HG12 ILE A 33 -4.153 -7.576 -12.747 1.00 2.84 H new ATOM 0 HG13 ILE A 33 -4.531 -8.869 -11.626 1.00 2.84 H new ATOM 0 HG21 ILE A 33 -6.705 -9.009 -10.537 1.00 3.47 H new ATOM 0 HG22 ILE A 33 -8.005 -7.852 -10.909 1.00 3.47 H new ATOM 0 HG23 ILE A 33 -7.530 -9.074 -12.112 1.00 3.47 H new ATOM 0 HD11 ILE A 33 -4.509 -9.709 -13.957 1.00 2.83 H new ATOM 0 HD12 ILE A 33 -6.143 -9.837 -13.265 1.00 2.83 H new ATOM 0 HD13 ILE A 33 -5.759 -8.524 -14.403 1.00 2.83 H new ATOM 515 N HIS A 34 -8.630 -5.547 -11.814 1.00 1.49 N ATOM 516 CA HIS A 34 -9.317 -4.395 -11.159 1.00 1.68 C ATOM 517 C HIS A 34 -8.560 -4.038 -9.878 1.00 1.41 C ATOM 518 O HIS A 34 -8.310 -2.880 -9.597 1.00 1.77 O ATOM 519 CB HIS A 34 -10.763 -4.772 -10.824 1.00 2.27 C ATOM 520 CG HIS A 34 -10.786 -6.039 -10.013 1.00 2.49 C ATOM 521 ND1 HIS A 34 -10.865 -7.292 -10.600 1.00 2.76 N ATOM 522 CD2 HIS A 34 -10.748 -6.261 -8.659 1.00 3.65 C ATOM 523 CE1 HIS A 34 -10.871 -8.204 -9.612 1.00 3.21 C ATOM 524 NE2 HIS A 34 -10.802 -7.629 -8.407 1.00 3.84 N ATOM 0 H HIS A 34 -9.139 -6.430 -11.782 1.00 1.49 H new ATOM 0 HA HIS A 34 -9.329 -3.538 -11.833 1.00 1.68 H new ATOM 0 HB2 HIS A 34 -11.239 -3.965 -10.267 1.00 2.27 H new ATOM 0 HB3 HIS A 34 -11.335 -4.907 -11.742 1.00 2.27 H new ATOM 0 HD2 HIS A 34 -10.686 -5.491 -7.904 1.00 3.65 H new ATOM 0 HE1 HIS A 34 -10.925 -9.271 -9.772 1.00 3.21 H new ATOM 0 HE2 HIS A 34 -10.791 -8.093 -7.499 1.00 3.84 H new ATOM 532 N LYS A 35 -8.176 -5.028 -9.113 1.00 1.18 N ATOM 533 CA LYS A 35 -7.408 -4.762 -7.858 1.00 1.03 C ATOM 534 C LYS A 35 -5.926 -4.524 -8.200 1.00 0.79 C ATOM 535 O LYS A 35 -5.161 -4.065 -7.373 1.00 0.77 O ATOM 536 CB LYS A 35 -7.528 -5.966 -6.922 1.00 1.17 C ATOM 537 CG LYS A 35 -8.729 -5.775 -5.992 1.00 2.10 C ATOM 538 CD LYS A 35 -8.424 -6.392 -4.626 1.00 2.55 C ATOM 539 CE LYS A 35 -9.710 -6.467 -3.802 1.00 3.55 C ATOM 540 NZ LYS A 35 -10.486 -7.676 -4.198 1.00 3.41 N ATOM 0 H LYS A 35 -8.362 -6.013 -9.304 1.00 1.18 H new ATOM 0 HA LYS A 35 -7.813 -3.877 -7.367 1.00 1.03 H new ATOM 0 HB2 LYS A 35 -7.647 -6.881 -7.503 1.00 1.17 H new ATOM 0 HB3 LYS A 35 -6.615 -6.077 -6.336 1.00 1.17 H new ATOM 0 HG2 LYS A 35 -8.951 -4.714 -5.881 1.00 2.10 H new ATOM 0 HG3 LYS A 35 -9.614 -6.242 -6.424 1.00 2.10 H new ATOM 0 HD2 LYS A 35 -8.001 -7.389 -4.752 1.00 2.55 H new ATOM 0 HD3 LYS A 35 -7.679 -5.793 -4.103 1.00 2.55 H new ATOM 0 HE2 LYS A 35 -9.471 -6.507 -2.739 1.00 3.55 H new ATOM 0 HE3 LYS A 35 -10.309 -5.570 -3.960 1.00 3.55 H new ATOM 0 HZ1 LYS A 35 -11.499 -7.507 -4.034 1.00 3.41 H new ATOM 0 HZ2 LYS A 35 -10.327 -7.876 -5.206 1.00 3.41 H new ATOM 0 HZ3 LYS A 35 -10.175 -8.490 -3.630 1.00 3.41 H new ATOM 554 N TYR A 36 -5.519 -4.834 -9.410 1.00 0.79 N ATOM 555 CA TYR A 36 -4.101 -4.628 -9.818 1.00 0.73 C ATOM 556 C TYR A 36 -3.768 -3.129 -9.735 1.00 0.68 C ATOM 557 O TYR A 36 -2.641 -2.750 -9.477 1.00 0.84 O ATOM 558 CB TYR A 36 -3.927 -5.165 -11.255 1.00 0.90 C ATOM 559 CG TYR A 36 -2.605 -4.744 -11.864 1.00 1.01 C ATOM 560 CD1 TYR A 36 -1.432 -4.765 -11.100 1.00 1.83 C ATOM 561 CD2 TYR A 36 -2.561 -4.344 -13.204 1.00 2.37 C ATOM 562 CE1 TYR A 36 -0.217 -4.385 -11.677 1.00 1.85 C ATOM 563 CE2 TYR A 36 -1.347 -3.964 -13.780 1.00 2.60 C ATOM 564 CZ TYR A 36 -0.172 -3.984 -13.018 1.00 1.48 C ATOM 565 OH TYR A 36 1.028 -3.608 -13.588 1.00 1.77 O ATOM 0 H TYR A 36 -6.120 -5.225 -10.136 1.00 0.79 H new ATOM 0 HA TYR A 36 -3.419 -5.163 -9.157 1.00 0.73 H new ATOM 0 HB2 TYR A 36 -3.991 -6.253 -11.245 1.00 0.90 H new ATOM 0 HB3 TYR A 36 -4.745 -4.803 -11.878 1.00 0.90 H new ATOM 0 HD1 TYR A 36 -1.466 -5.075 -10.066 1.00 1.83 H new ATOM 0 HD2 TYR A 36 -3.466 -4.329 -13.793 1.00 2.37 H new ATOM 0 HE1 TYR A 36 0.688 -4.401 -11.088 1.00 1.85 H new ATOM 0 HE2 TYR A 36 -1.314 -3.654 -14.814 1.00 2.60 H new ATOM 0 HH TYR A 36 0.882 -3.360 -14.525 1.00 1.77 H new ATOM 575 N ASN A 37 -4.744 -2.281 -9.938 1.00 0.69 N ATOM 576 CA ASN A 37 -4.498 -0.812 -9.859 1.00 0.67 C ATOM 577 C ASN A 37 -4.679 -0.329 -8.410 1.00 0.59 C ATOM 578 O ASN A 37 -4.236 0.743 -8.049 1.00 0.60 O ATOM 579 CB ASN A 37 -5.489 -0.081 -10.768 1.00 0.77 C ATOM 580 CG ASN A 37 -5.134 -0.351 -12.231 1.00 1.86 C ATOM 581 OD1 ASN A 37 -5.350 -1.438 -12.730 1.00 3.20 O ATOM 582 ND2 ASN A 37 -4.594 0.598 -12.945 1.00 2.57 N ATOM 0 H ASN A 37 -5.705 -2.546 -10.156 1.00 0.69 H new ATOM 0 HA ASN A 37 -3.479 -0.600 -10.183 1.00 0.67 H new ATOM 0 HB2 ASN A 37 -6.505 -0.417 -10.561 1.00 0.77 H new ATOM 0 HB3 ASN A 37 -5.461 0.990 -10.568 1.00 0.77 H new ATOM 0 HD21 ASN A 37 -4.353 0.428 -13.921 1.00 2.57 H new ATOM 0 HD22 ASN A 37 -4.413 1.510 -12.527 1.00 2.57 H new ATOM 589 N ALA A 38 -5.332 -1.110 -7.581 1.00 0.60 N ATOM 590 CA ALA A 38 -5.553 -0.708 -6.159 1.00 0.62 C ATOM 591 C ALA A 38 -4.212 -0.444 -5.459 1.00 0.56 C ATOM 592 O ALA A 38 -4.102 0.424 -4.613 1.00 0.62 O ATOM 593 CB ALA A 38 -6.288 -1.846 -5.437 1.00 0.69 C ATOM 0 H ALA A 38 -5.724 -2.017 -7.834 1.00 0.60 H new ATOM 0 HA ALA A 38 -6.145 0.207 -6.131 1.00 0.62 H new ATOM 0 HB1 ALA A 38 -6.457 -1.568 -4.397 1.00 0.69 H new ATOM 0 HB2 ALA A 38 -7.246 -2.027 -5.924 1.00 0.69 H new ATOM 0 HB3 ALA A 38 -5.684 -2.752 -5.477 1.00 0.69 H new ATOM 599 N TYR A 39 -3.201 -1.198 -5.798 1.00 0.54 N ATOM 600 CA TYR A 39 -1.861 -1.012 -5.142 1.00 0.61 C ATOM 601 C TYR A 39 -1.054 0.029 -5.918 1.00 0.66 C ATOM 602 O TYR A 39 -0.161 0.654 -5.381 1.00 0.76 O ATOM 603 CB TYR A 39 -1.061 -2.337 -5.089 1.00 0.68 C ATOM 604 CG TYR A 39 -1.967 -3.530 -5.293 1.00 0.64 C ATOM 605 CD1 TYR A 39 -2.924 -3.856 -4.327 1.00 1.56 C ATOM 606 CD2 TYR A 39 -1.863 -4.289 -6.461 1.00 1.68 C ATOM 607 CE1 TYR A 39 -3.777 -4.944 -4.531 1.00 1.48 C ATOM 608 CE2 TYR A 39 -2.712 -5.378 -6.664 1.00 1.85 C ATOM 609 CZ TYR A 39 -3.671 -5.708 -5.699 1.00 0.87 C ATOM 610 OH TYR A 39 -4.513 -6.782 -5.901 1.00 1.07 O ATOM 0 H TYR A 39 -3.239 -1.937 -6.500 1.00 0.54 H new ATOM 0 HA TYR A 39 -2.033 -0.677 -4.119 1.00 0.61 H new ATOM 0 HB2 TYR A 39 -0.287 -2.329 -5.857 1.00 0.68 H new ATOM 0 HB3 TYR A 39 -0.555 -2.421 -4.127 1.00 0.68 H new ATOM 0 HD1 TYR A 39 -3.004 -3.268 -3.425 1.00 1.56 H new ATOM 0 HD2 TYR A 39 -1.125 -4.033 -7.207 1.00 1.68 H new ATOM 0 HE1 TYR A 39 -4.518 -5.195 -3.787 1.00 1.48 H new ATOM 0 HE2 TYR A 39 -2.629 -5.966 -7.566 1.00 1.85 H new ATOM 0 HH TYR A 39 -4.306 -7.202 -6.762 1.00 1.07 H new ATOM 620 N ARG A 40 -1.362 0.218 -7.175 1.00 0.66 N ATOM 621 CA ARG A 40 -0.620 1.218 -7.986 1.00 0.76 C ATOM 622 C ARG A 40 -0.894 2.617 -7.419 1.00 0.74 C ATOM 623 O ARG A 40 0.000 3.438 -7.300 1.00 0.79 O ATOM 624 CB ARG A 40 -1.103 1.126 -9.440 1.00 0.89 C ATOM 625 CG ARG A 40 0.049 0.677 -10.350 1.00 1.17 C ATOM 626 CD ARG A 40 1.176 1.715 -10.319 1.00 0.99 C ATOM 627 NE ARG A 40 1.656 1.988 -11.717 1.00 1.74 N ATOM 628 CZ ARG A 40 2.032 1.026 -12.534 1.00 2.57 C ATOM 629 NH1 ARG A 40 2.203 -0.205 -12.113 1.00 3.25 N ATOM 630 NH2 ARG A 40 2.299 1.316 -13.778 1.00 3.62 N ATOM 0 H ARG A 40 -2.099 -0.281 -7.673 1.00 0.66 H new ATOM 0 HA ARG A 40 0.452 1.025 -7.951 1.00 0.76 H new ATOM 0 HB2 ARG A 40 -1.931 0.420 -9.513 1.00 0.89 H new ATOM 0 HB3 ARG A 40 -1.480 2.095 -9.768 1.00 0.89 H new ATOM 0 HG2 ARG A 40 0.426 -0.292 -10.022 1.00 1.17 H new ATOM 0 HG3 ARG A 40 -0.311 0.550 -11.371 1.00 1.17 H new ATOM 0 HD2 ARG A 40 0.820 2.638 -9.860 1.00 0.99 H new ATOM 0 HD3 ARG A 40 2.001 1.351 -9.706 1.00 0.99 H new ATOM 0 HE ARG A 40 1.692 2.953 -12.045 1.00 1.74 H new ATOM 0 HH11 ARG A 40 2.044 -0.435 -11.132 1.00 3.25 H new ATOM 0 HH12 ARG A 40 2.495 -0.932 -12.767 1.00 3.25 H new ATOM 0 HH21 ARG A 40 2.215 2.278 -14.107 1.00 3.62 H new ATOM 0 HH22 ARG A 40 2.591 0.581 -14.422 1.00 3.62 H new ATOM 644 N LYS A 41 -2.123 2.885 -7.052 1.00 0.73 N ATOM 645 CA LYS A 41 -2.470 4.217 -6.475 1.00 0.77 C ATOM 646 C LYS A 41 -1.944 4.291 -5.040 1.00 0.59 C ATOM 647 O LYS A 41 -1.332 5.265 -4.642 1.00 0.54 O ATOM 648 CB LYS A 41 -3.991 4.391 -6.470 1.00 0.91 C ATOM 649 CG LYS A 41 -4.440 5.026 -7.787 1.00 1.32 C ATOM 650 CD LYS A 41 -5.836 5.629 -7.612 1.00 2.00 C ATOM 651 CE LYS A 41 -6.620 5.493 -8.919 1.00 2.72 C ATOM 652 NZ LYS A 41 -8.056 5.239 -8.610 1.00 3.84 N ATOM 0 H LYS A 41 -2.904 2.233 -7.129 1.00 0.73 H new ATOM 0 HA LYS A 41 -2.019 5.007 -7.075 1.00 0.77 H new ATOM 0 HB2 LYS A 41 -4.477 3.425 -6.336 1.00 0.91 H new ATOM 0 HB3 LYS A 41 -4.293 5.018 -5.631 1.00 0.91 H new ATOM 0 HG2 LYS A 41 -3.734 5.799 -8.090 1.00 1.32 H new ATOM 0 HG3 LYS A 41 -4.452 4.277 -8.579 1.00 1.32 H new ATOM 0 HD2 LYS A 41 -6.364 5.122 -6.805 1.00 2.00 H new ATOM 0 HD3 LYS A 41 -5.757 6.679 -7.331 1.00 2.00 H new ATOM 0 HE2 LYS A 41 -6.519 6.402 -9.513 1.00 2.72 H new ATOM 0 HE3 LYS A 41 -6.215 4.676 -9.516 1.00 2.72 H new ATOM 0 HZ1 LYS A 41 -8.591 5.146 -9.497 1.00 3.84 H new ATOM 0 HZ2 LYS A 41 -8.143 4.361 -8.060 1.00 3.84 H new ATOM 0 HZ3 LYS A 41 -8.438 6.033 -8.057 1.00 3.84 H new ATOM 666 N ALA A 42 -2.170 3.258 -4.265 1.00 0.55 N ATOM 667 CA ALA A 42 -1.676 3.247 -2.855 1.00 0.47 C ATOM 668 C ALA A 42 -0.142 3.192 -2.833 1.00 0.42 C ATOM 669 O ALA A 42 0.466 3.379 -1.802 1.00 0.81 O ATOM 670 CB ALA A 42 -2.233 2.022 -2.124 1.00 0.55 C ATOM 0 H ALA A 42 -2.677 2.420 -4.550 1.00 0.55 H new ATOM 0 HA ALA A 42 -2.011 4.157 -2.358 1.00 0.47 H new ATOM 0 HB1 ALA A 42 -1.871 2.016 -1.096 1.00 0.55 H new ATOM 0 HB2 ALA A 42 -3.322 2.062 -2.125 1.00 0.55 H new ATOM 0 HB3 ALA A 42 -1.902 1.115 -2.630 1.00 0.55 H new ATOM 676 N ALA A 43 0.489 2.931 -3.953 1.00 0.71 N ATOM 677 CA ALA A 43 1.976 2.860 -3.977 1.00 0.79 C ATOM 678 C ALA A 43 2.560 4.241 -4.289 1.00 0.69 C ATOM 679 O ALA A 43 3.660 4.562 -3.882 1.00 0.70 O ATOM 680 CB ALA A 43 2.409 1.869 -5.055 1.00 1.10 C ATOM 0 H ALA A 43 0.034 2.765 -4.850 1.00 0.71 H new ATOM 0 HA ALA A 43 2.340 2.533 -3.003 1.00 0.79 H new ATOM 0 HB1 ALA A 43 3.497 1.811 -5.080 1.00 1.10 H new ATOM 0 HB2 ALA A 43 1.998 0.885 -4.831 1.00 1.10 H new ATOM 0 HB3 ALA A 43 2.042 2.203 -6.025 1.00 1.10 H new ATOM 686 N SER A 44 1.838 5.050 -5.020 1.00 0.71 N ATOM 687 CA SER A 44 2.353 6.407 -5.378 1.00 0.71 C ATOM 688 C SER A 44 2.201 7.371 -4.195 1.00 0.58 C ATOM 689 O SER A 44 2.974 8.299 -4.046 1.00 0.61 O ATOM 690 CB SER A 44 1.567 6.947 -6.571 1.00 0.86 C ATOM 691 OG SER A 44 2.134 8.182 -6.988 1.00 2.05 O ATOM 0 H SER A 44 0.912 4.830 -5.386 1.00 0.71 H new ATOM 0 HA SER A 44 3.410 6.325 -5.631 1.00 0.71 H new ATOM 0 HB2 SER A 44 1.589 6.229 -7.391 1.00 0.86 H new ATOM 0 HB3 SER A 44 0.521 7.088 -6.298 1.00 0.86 H new ATOM 0 HG SER A 44 1.632 8.530 -7.755 1.00 2.05 H new ATOM 697 N VAL A 45 1.206 7.172 -3.364 1.00 0.52 N ATOM 698 CA VAL A 45 1.003 8.097 -2.204 1.00 0.47 C ATOM 699 C VAL A 45 1.771 7.596 -0.972 1.00 0.43 C ATOM 700 O VAL A 45 2.297 8.384 -0.205 1.00 0.66 O ATOM 701 CB VAL A 45 -0.499 8.198 -1.883 1.00 0.51 C ATOM 702 CG1 VAL A 45 -1.047 6.828 -1.467 1.00 0.53 C ATOM 703 CG2 VAL A 45 -0.716 9.197 -0.738 1.00 0.55 C ATOM 0 H VAL A 45 0.529 6.413 -3.438 1.00 0.52 H new ATOM 0 HA VAL A 45 1.385 9.083 -2.469 1.00 0.47 H new ATOM 0 HB VAL A 45 -1.025 8.538 -2.775 1.00 0.51 H new ATOM 0 HG11 VAL A 45 -2.110 6.914 -1.243 1.00 0.53 H new ATOM 0 HG12 VAL A 45 -0.904 6.117 -2.280 1.00 0.53 H new ATOM 0 HG13 VAL A 45 -0.517 6.478 -0.581 1.00 0.53 H new ATOM 0 HG21 VAL A 45 -1.780 9.267 -0.513 1.00 0.55 H new ATOM 0 HG22 VAL A 45 -0.179 8.858 0.148 1.00 0.55 H new ATOM 0 HG23 VAL A 45 -0.343 10.177 -1.035 1.00 0.55 H new ATOM 713 N ILE A 46 1.821 6.305 -0.761 1.00 0.48 N ATOM 714 CA ILE A 46 2.533 5.773 0.437 1.00 0.53 C ATOM 715 C ILE A 46 4.051 5.757 0.185 1.00 0.50 C ATOM 716 O ILE A 46 4.838 5.972 1.088 1.00 0.63 O ATOM 717 CB ILE A 46 1.967 4.361 0.774 1.00 0.85 C ATOM 718 CG1 ILE A 46 1.388 4.381 2.192 1.00 1.38 C ATOM 719 CG2 ILE A 46 3.022 3.246 0.677 1.00 1.76 C ATOM 720 CD1 ILE A 46 0.225 3.390 2.284 1.00 1.33 C ATOM 0 H ILE A 46 1.400 5.599 -1.366 1.00 0.48 H new ATOM 0 HA ILE A 46 2.365 6.417 1.300 1.00 0.53 H new ATOM 0 HB ILE A 46 1.198 4.138 0.034 1.00 0.85 H new ATOM 0 HG12 ILE A 46 2.160 4.119 2.915 1.00 1.38 H new ATOM 0 HG13 ILE A 46 1.045 5.385 2.442 1.00 1.38 H new ATOM 0 HG21 ILE A 46 2.563 2.289 0.924 1.00 1.76 H new ATOM 0 HG22 ILE A 46 3.419 3.208 -0.338 1.00 1.76 H new ATOM 0 HG23 ILE A 46 3.833 3.451 1.376 1.00 1.76 H new ATOM 0 HD11 ILE A 46 -0.187 3.405 3.293 1.00 1.33 H new ATOM 0 HD12 ILE A 46 -0.550 3.672 1.572 1.00 1.33 H new ATOM 0 HD13 ILE A 46 0.583 2.387 2.053 1.00 1.33 H new ATOM 732 N ALA A 47 4.463 5.485 -1.026 1.00 0.62 N ATOM 733 CA ALA A 47 5.923 5.432 -1.330 1.00 0.74 C ATOM 734 C ALA A 47 6.586 6.770 -0.971 1.00 0.60 C ATOM 735 O ALA A 47 7.637 6.800 -0.361 1.00 0.80 O ATOM 736 CB ALA A 47 6.118 5.118 -2.807 1.00 0.94 C ATOM 0 H ALA A 47 3.849 5.297 -1.819 1.00 0.62 H new ATOM 0 HA ALA A 47 6.391 4.648 -0.734 1.00 0.74 H new ATOM 0 HB1 ALA A 47 7.184 5.078 -3.033 1.00 0.94 H new ATOM 0 HB2 ALA A 47 5.662 4.155 -3.038 1.00 0.94 H new ATOM 0 HB3 ALA A 47 5.648 5.895 -3.409 1.00 0.94 H new ATOM 742 N LYS A 48 5.966 7.872 -1.310 1.00 0.46 N ATOM 743 CA LYS A 48 6.551 9.199 -0.941 1.00 0.64 C ATOM 744 C LYS A 48 6.438 9.363 0.582 1.00 0.79 C ATOM 745 O LYS A 48 7.236 10.027 1.215 1.00 0.98 O ATOM 746 CB LYS A 48 5.775 10.317 -1.640 1.00 0.76 C ATOM 747 CG LYS A 48 6.623 11.589 -1.669 1.00 2.04 C ATOM 748 CD LYS A 48 6.357 12.353 -2.968 1.00 2.13 C ATOM 749 CE LYS A 48 7.336 11.884 -4.045 1.00 2.70 C ATOM 750 NZ LYS A 48 8.716 12.312 -3.681 1.00 4.29 N ATOM 0 H LYS A 48 5.085 7.912 -1.823 1.00 0.46 H new ATOM 0 HA LYS A 48 7.595 9.252 -1.250 1.00 0.64 H new ATOM 0 HB2 LYS A 48 5.519 10.016 -2.656 1.00 0.76 H new ATOM 0 HB3 LYS A 48 4.837 10.505 -1.117 1.00 0.76 H new ATOM 0 HG2 LYS A 48 6.385 12.217 -0.811 1.00 2.04 H new ATOM 0 HG3 LYS A 48 7.680 11.335 -1.594 1.00 2.04 H new ATOM 0 HD2 LYS A 48 5.331 12.187 -3.297 1.00 2.13 H new ATOM 0 HD3 LYS A 48 6.469 13.424 -2.802 1.00 2.13 H new ATOM 0 HE2 LYS A 48 7.294 10.799 -4.143 1.00 2.70 H new ATOM 0 HE3 LYS A 48 7.057 12.302 -5.012 1.00 2.70 H new ATOM 0 HZ1 LYS A 48 9.255 12.519 -4.546 1.00 4.29 H new ATOM 0 HZ2 LYS A 48 8.670 13.166 -3.089 1.00 4.29 H new ATOM 0 HZ3 LYS A 48 9.188 11.550 -3.153 1.00 4.29 H new ATOM 764 N TYR A 49 5.445 8.738 1.166 1.00 0.80 N ATOM 765 CA TYR A 49 5.229 8.799 2.643 1.00 1.00 C ATOM 766 C TYR A 49 6.506 8.348 3.376 1.00 1.00 C ATOM 767 O TYR A 49 7.307 7.642 2.801 1.00 1.04 O ATOM 768 CB TYR A 49 4.082 7.821 2.958 1.00 1.34 C ATOM 769 CG TYR A 49 3.122 8.324 4.021 1.00 1.07 C ATOM 770 CD1 TYR A 49 2.886 9.693 4.211 1.00 1.80 C ATOM 771 CD2 TYR A 49 2.444 7.387 4.812 1.00 1.87 C ATOM 772 CE1 TYR A 49 1.988 10.117 5.189 1.00 2.04 C ATOM 773 CE2 TYR A 49 1.538 7.818 5.788 1.00 1.78 C ATOM 774 CZ TYR A 49 1.313 9.183 5.977 1.00 1.32 C ATOM 775 OH TYR A 49 0.421 9.609 6.939 1.00 1.70 O ATOM 0 H TYR A 49 4.758 8.174 0.666 1.00 0.80 H new ATOM 0 HA TYR A 49 4.989 9.812 2.965 1.00 1.00 H new ATOM 0 HB2 TYR A 49 3.524 7.623 2.043 1.00 1.34 H new ATOM 0 HB3 TYR A 49 4.506 6.872 3.285 1.00 1.34 H new ATOM 0 HD1 TYR A 49 3.400 10.419 3.599 1.00 1.80 H new ATOM 0 HD2 TYR A 49 2.621 6.331 4.668 1.00 1.87 H new ATOM 0 HE1 TYR A 49 1.814 11.172 5.338 1.00 2.04 H new ATOM 0 HE2 TYR A 49 1.013 7.095 6.395 1.00 1.78 H new ATOM 0 HH TYR A 49 0.894 10.146 7.608 1.00 1.70 H new ATOM 785 N PRO A 50 6.672 8.752 4.628 1.00 1.08 N ATOM 786 CA PRO A 50 7.855 8.355 5.402 1.00 1.16 C ATOM 787 C PRO A 50 7.863 6.835 5.622 1.00 1.27 C ATOM 788 O PRO A 50 8.867 6.278 6.015 1.00 1.47 O ATOM 789 CB PRO A 50 7.734 9.102 6.738 1.00 1.29 C ATOM 790 CG PRO A 50 6.452 9.964 6.677 1.00 1.29 C ATOM 791 CD PRO A 50 5.728 9.622 5.368 1.00 1.21 C ATOM 0 HA PRO A 50 8.784 8.601 4.888 1.00 1.16 H new ATOM 0 HB2 PRO A 50 7.682 8.397 7.568 1.00 1.29 H new ATOM 0 HB3 PRO A 50 8.609 9.729 6.907 1.00 1.29 H new ATOM 0 HG2 PRO A 50 5.811 9.759 7.534 1.00 1.29 H new ATOM 0 HG3 PRO A 50 6.701 11.025 6.712 1.00 1.29 H new ATOM 0 HD2 PRO A 50 4.785 9.109 5.560 1.00 1.21 H new ATOM 0 HD3 PRO A 50 5.492 10.522 4.800 1.00 1.21 H new ATOM 799 N HIS A 51 6.758 6.151 5.365 1.00 1.24 N ATOM 800 CA HIS A 51 6.720 4.665 5.551 1.00 1.42 C ATOM 801 C HIS A 51 6.736 4.305 7.037 1.00 1.42 C ATOM 802 O HIS A 51 7.472 4.879 7.814 1.00 2.32 O ATOM 803 CB HIS A 51 7.923 3.981 4.897 1.00 1.81 C ATOM 804 CG HIS A 51 8.248 4.582 3.558 1.00 1.55 C ATOM 805 ND1 HIS A 51 9.083 5.607 3.192 1.00 2.68 N flip ATOM 806 CD2 HIS A 51 7.722 4.081 2.381 1.00 2.55 C flip ATOM 807 CE1 HIS A 51 9.080 5.739 1.808 1.00 3.30 C flip ATOM 808 NE2 HIS A 51 8.245 4.794 1.370 1.00 3.10 N flip ATOM 0 H HIS A 51 5.886 6.565 5.035 1.00 1.24 H new ATOM 0 HA HIS A 51 5.800 4.318 5.080 1.00 1.42 H new ATOM 0 HB2 HIS A 51 8.790 4.065 5.553 1.00 1.81 H new ATOM 0 HB3 HIS A 51 7.716 2.918 4.777 1.00 1.81 H new ATOM 0 HD1 HIS A 51 9.623 6.184 3.837 1.00 2.68 H new ATOM 0 HD2 HIS A 51 7.019 3.266 2.291 1.00 2.55 H new ATOM 0 HE1 HIS A 51 9.634 6.452 1.215 1.00 3.30 H new ATOM 816 N LYS A 52 5.945 3.320 7.407 1.00 1.00 N ATOM 817 CA LYS A 52 5.864 2.818 8.821 1.00 1.08 C ATOM 818 C LYS A 52 4.930 3.697 9.659 1.00 1.08 C ATOM 819 O LYS A 52 3.997 3.202 10.258 1.00 2.26 O ATOM 820 CB LYS A 52 7.253 2.763 9.476 1.00 1.49 C ATOM 821 CG LYS A 52 7.229 1.782 10.649 1.00 2.38 C ATOM 822 CD LYS A 52 8.503 1.947 11.481 1.00 2.98 C ATOM 823 CE LYS A 52 8.237 2.912 12.637 1.00 3.24 C ATOM 824 NZ LYS A 52 9.483 3.667 12.950 1.00 3.93 N ATOM 0 H LYS A 52 5.330 2.826 6.761 1.00 1.00 H new ATOM 0 HA LYS A 52 5.460 1.806 8.784 1.00 1.08 H new ATOM 0 HB2 LYS A 52 7.999 2.453 8.744 1.00 1.49 H new ATOM 0 HB3 LYS A 52 7.541 3.755 9.824 1.00 1.49 H new ATOM 0 HG2 LYS A 52 6.351 1.963 11.269 1.00 2.38 H new ATOM 0 HG3 LYS A 52 7.153 0.759 10.280 1.00 2.38 H new ATOM 0 HD2 LYS A 52 8.825 0.980 11.867 1.00 2.98 H new ATOM 0 HD3 LYS A 52 9.312 2.326 10.856 1.00 2.98 H new ATOM 0 HE2 LYS A 52 7.437 3.603 12.371 1.00 3.24 H new ATOM 0 HE3 LYS A 52 7.903 2.360 13.516 1.00 3.24 H new ATOM 0 HZ1 LYS A 52 9.303 4.324 13.736 1.00 3.93 H new ATOM 0 HZ2 LYS A 52 10.234 3.000 13.221 1.00 3.93 H new ATOM 0 HZ3 LYS A 52 9.783 4.205 12.112 1.00 3.93 H new ATOM 838 N ILE A 53 5.182 4.988 9.711 1.00 2.13 N ATOM 839 CA ILE A 53 4.327 5.940 10.507 1.00 2.56 C ATOM 840 C ILE A 53 3.984 5.360 11.893 1.00 2.80 C ATOM 841 O ILE A 53 4.588 4.402 12.339 1.00 3.46 O ATOM 842 CB ILE A 53 3.042 6.269 9.724 1.00 2.68 C ATOM 843 CG1 ILE A 53 2.168 5.022 9.567 1.00 2.46 C ATOM 844 CG2 ILE A 53 3.417 6.791 8.337 1.00 2.89 C ATOM 845 CD1 ILE A 53 0.798 5.422 9.020 1.00 2.78 C ATOM 0 H ILE A 53 5.961 5.433 9.225 1.00 2.13 H new ATOM 0 HA ILE A 53 4.893 6.858 10.666 1.00 2.56 H new ATOM 0 HB ILE A 53 2.482 7.024 10.276 1.00 2.68 H new ATOM 0 HG12 ILE A 53 2.647 4.312 8.893 1.00 2.46 H new ATOM 0 HG13 ILE A 53 2.055 4.521 10.529 1.00 2.46 H new ATOM 0 HG21 ILE A 53 2.510 7.025 7.779 1.00 2.89 H new ATOM 0 HG22 ILE A 53 4.023 7.691 8.439 1.00 2.89 H new ATOM 0 HG23 ILE A 53 3.985 6.029 7.803 1.00 2.89 H new ATOM 0 HD11 ILE A 53 0.177 4.533 8.909 1.00 2.78 H new ATOM 0 HD12 ILE A 53 0.319 6.115 9.711 1.00 2.78 H new ATOM 0 HD13 ILE A 53 0.920 5.903 8.050 1.00 2.78 H new ATOM 857 N LYS A 54 3.030 5.944 12.575 1.00 2.50 N ATOM 858 CA LYS A 54 2.653 5.439 13.928 1.00 2.77 C ATOM 859 C LYS A 54 1.545 4.389 13.803 1.00 2.44 C ATOM 860 O LYS A 54 1.782 3.205 13.957 1.00 2.88 O ATOM 861 CB LYS A 54 2.157 6.605 14.788 1.00 3.09 C ATOM 862 CG LYS A 54 3.319 7.160 15.615 1.00 3.84 C ATOM 863 CD LYS A 54 2.787 7.700 16.945 1.00 4.17 C ATOM 864 CE LYS A 54 3.825 7.460 18.045 1.00 4.56 C ATOM 865 NZ LYS A 54 3.827 6.018 18.421 1.00 4.19 N ATOM 0 H LYS A 54 2.496 6.750 12.251 1.00 2.50 H new ATOM 0 HA LYS A 54 3.526 4.984 14.396 1.00 2.77 H new ATOM 0 HB2 LYS A 54 1.742 7.388 14.153 1.00 3.09 H new ATOM 0 HB3 LYS A 54 1.356 6.270 15.446 1.00 3.09 H new ATOM 0 HG2 LYS A 54 4.056 6.378 15.797 1.00 3.84 H new ATOM 0 HG3 LYS A 54 3.825 7.953 15.065 1.00 3.84 H new ATOM 0 HD2 LYS A 54 2.573 8.765 16.858 1.00 4.17 H new ATOM 0 HD3 LYS A 54 1.849 7.207 17.201 1.00 4.17 H new ATOM 0 HE2 LYS A 54 4.814 7.757 17.697 1.00 4.56 H new ATOM 0 HE3 LYS A 54 3.596 8.074 18.916 1.00 4.56 H new ATOM 0 HZ1 LYS A 54 4.241 5.907 19.369 1.00 4.19 H new ATOM 0 HZ2 LYS A 54 2.851 5.659 18.425 1.00 4.19 H new ATOM 0 HZ3 LYS A 54 4.391 5.480 17.732 1.00 4.19 H new ATOM 879 N SER A 55 0.337 4.815 13.529 1.00 2.12 N ATOM 880 CA SER A 55 -0.794 3.848 13.400 1.00 2.12 C ATOM 881 C SER A 55 -1.058 3.559 11.918 1.00 2.16 C ATOM 882 O SER A 55 -0.225 3.820 11.070 1.00 3.12 O ATOM 883 CB SER A 55 -2.049 4.447 14.040 1.00 2.20 C ATOM 884 OG SER A 55 -2.855 3.399 14.561 1.00 3.11 O ATOM 0 H SER A 55 0.086 5.794 13.389 1.00 2.12 H new ATOM 0 HA SER A 55 -0.537 2.917 13.906 1.00 2.12 H new ATOM 0 HB2 SER A 55 -1.771 5.138 14.836 1.00 2.20 H new ATOM 0 HB3 SER A 55 -2.610 5.020 13.302 1.00 2.20 H new ATOM 0 HG SER A 55 -3.659 3.779 14.973 1.00 3.11 H new ATOM 890 N GLY A 56 -2.211 3.021 11.603 1.00 1.73 N ATOM 891 CA GLY A 56 -2.538 2.710 10.180 1.00 1.90 C ATOM 892 C GLY A 56 -3.656 3.633 9.667 1.00 1.54 C ATOM 893 O GLY A 56 -4.004 3.593 8.503 1.00 1.62 O ATOM 0 H GLY A 56 -2.941 2.784 12.274 1.00 1.73 H new ATOM 0 HA2 GLY A 56 -1.648 2.830 9.562 1.00 1.90 H new ATOM 0 HA3 GLY A 56 -2.849 1.669 10.092 1.00 1.90 H new ATOM 897 N ALA A 57 -4.222 4.459 10.518 1.00 1.35 N ATOM 898 CA ALA A 57 -5.313 5.375 10.065 1.00 1.23 C ATOM 899 C ALA A 57 -4.762 6.411 9.074 1.00 0.93 C ATOM 900 O ALA A 57 -5.514 7.084 8.394 1.00 0.93 O ATOM 901 CB ALA A 57 -5.905 6.098 11.278 1.00 1.36 C ATOM 0 H ALA A 57 -3.974 4.536 11.504 1.00 1.35 H new ATOM 0 HA ALA A 57 -6.086 4.787 9.570 1.00 1.23 H new ATOM 0 HB1 ALA A 57 -6.701 6.767 10.950 1.00 1.36 H new ATOM 0 HB2 ALA A 57 -6.311 5.366 11.976 1.00 1.36 H new ATOM 0 HB3 ALA A 57 -5.125 6.677 11.773 1.00 1.36 H new ATOM 907 N GLU A 58 -3.460 6.555 8.986 1.00 0.85 N ATOM 908 CA GLU A 58 -2.881 7.554 8.040 1.00 0.73 C ATOM 909 C GLU A 58 -2.984 7.031 6.600 1.00 0.65 C ATOM 910 O GLU A 58 -2.993 7.800 5.658 1.00 0.67 O ATOM 911 CB GLU A 58 -1.412 7.804 8.403 1.00 1.03 C ATOM 912 CG GLU A 58 -1.266 9.184 9.052 1.00 1.99 C ATOM 913 CD GLU A 58 0.129 9.314 9.669 1.00 2.34 C ATOM 914 OE1 GLU A 58 0.481 8.468 10.474 1.00 2.66 O ATOM 915 OE2 GLU A 58 0.821 10.258 9.325 1.00 3.47 O ATOM 0 H GLU A 58 -2.778 6.024 9.528 1.00 0.85 H new ATOM 0 HA GLU A 58 -3.436 8.489 8.114 1.00 0.73 H new ATOM 0 HB2 GLU A 58 -1.060 7.031 9.087 1.00 1.03 H new ATOM 0 HB3 GLU A 58 -0.792 7.745 7.509 1.00 1.03 H new ATOM 0 HG2 GLU A 58 -1.420 9.966 8.308 1.00 1.99 H new ATOM 0 HG3 GLU A 58 -2.028 9.319 9.819 1.00 1.99 H new ATOM 922 N ALA A 59 -3.062 5.735 6.419 1.00 0.70 N ATOM 923 CA ALA A 59 -3.164 5.180 5.035 1.00 0.77 C ATOM 924 C ALA A 59 -4.513 5.569 4.427 1.00 0.79 C ATOM 925 O ALA A 59 -4.621 5.782 3.234 1.00 0.88 O ATOM 926 CB ALA A 59 -3.046 3.657 5.075 1.00 0.99 C ATOM 0 H ALA A 59 -3.059 5.041 7.167 1.00 0.70 H new ATOM 0 HA ALA A 59 -2.356 5.587 4.426 1.00 0.77 H new ATOM 0 HB1 ALA A 59 -3.121 3.260 4.063 1.00 0.99 H new ATOM 0 HB2 ALA A 59 -2.084 3.378 5.504 1.00 0.99 H new ATOM 0 HB3 ALA A 59 -3.849 3.246 5.687 1.00 0.99 H new ATOM 932 N LYS A 60 -5.541 5.664 5.236 1.00 0.86 N ATOM 933 CA LYS A 60 -6.881 6.040 4.695 1.00 1.03 C ATOM 934 C LYS A 60 -6.933 7.552 4.472 1.00 0.88 C ATOM 935 O LYS A 60 -7.593 8.024 3.564 1.00 0.97 O ATOM 936 CB LYS A 60 -7.986 5.613 5.668 1.00 1.38 C ATOM 937 CG LYS A 60 -7.707 6.177 7.061 1.00 2.23 C ATOM 938 CD LYS A 60 -8.992 6.144 7.890 1.00 2.33 C ATOM 939 CE LYS A 60 -8.639 6.098 9.378 1.00 4.07 C ATOM 940 NZ LYS A 60 -9.794 6.599 10.177 1.00 4.60 N ATOM 0 H LYS A 60 -5.509 5.498 6.242 1.00 0.86 H new ATOM 0 HA LYS A 60 -7.040 5.529 3.746 1.00 1.03 H new ATOM 0 HB2 LYS A 60 -8.953 5.968 5.311 1.00 1.38 H new ATOM 0 HB3 LYS A 60 -8.042 4.525 5.712 1.00 1.38 H new ATOM 0 HG2 LYS A 60 -6.929 5.593 7.553 1.00 2.23 H new ATOM 0 HG3 LYS A 60 -7.337 7.199 6.984 1.00 2.23 H new ATOM 0 HD2 LYS A 60 -9.598 7.025 7.676 1.00 2.33 H new ATOM 0 HD3 LYS A 60 -9.589 5.273 7.620 1.00 2.33 H new ATOM 0 HE2 LYS A 60 -8.394 5.078 9.673 1.00 4.07 H new ATOM 0 HE3 LYS A 60 -7.756 6.707 9.573 1.00 4.07 H new ATOM 0 HZ1 LYS A 60 -9.556 6.568 11.189 1.00 4.60 H new ATOM 0 HZ2 LYS A 60 -10.008 7.579 9.901 1.00 4.60 H new ATOM 0 HZ3 LYS A 60 -10.625 6.000 9.999 1.00 4.60 H new ATOM 954 N LYS A 61 -6.234 8.320 5.279 1.00 0.81 N ATOM 955 CA LYS A 61 -6.244 9.802 5.085 1.00 0.92 C ATOM 956 C LYS A 61 -5.607 10.133 3.725 1.00 0.83 C ATOM 957 O LYS A 61 -5.894 11.150 3.123 1.00 1.02 O ATOM 958 CB LYS A 61 -5.495 10.500 6.250 1.00 1.05 C ATOM 959 CG LYS A 61 -3.960 10.463 6.067 1.00 1.34 C ATOM 960 CD LYS A 61 -3.435 11.877 5.801 1.00 1.64 C ATOM 961 CE LYS A 61 -1.911 11.839 5.668 1.00 2.10 C ATOM 962 NZ LYS A 61 -1.394 13.225 5.493 1.00 2.93 N ATOM 0 H LYS A 61 -5.663 7.985 6.055 1.00 0.81 H new ATOM 0 HA LYS A 61 -7.269 10.172 5.089 1.00 0.92 H new ATOM 0 HB2 LYS A 61 -5.825 11.536 6.322 1.00 1.05 H new ATOM 0 HB3 LYS A 61 -5.758 10.016 7.190 1.00 1.05 H new ATOM 0 HG2 LYS A 61 -3.488 10.052 6.959 1.00 1.34 H new ATOM 0 HG3 LYS A 61 -3.699 9.806 5.237 1.00 1.34 H new ATOM 0 HD2 LYS A 61 -3.880 12.276 4.890 1.00 1.64 H new ATOM 0 HD3 LYS A 61 -3.723 12.542 6.615 1.00 1.64 H new ATOM 0 HE2 LYS A 61 -1.469 11.384 6.554 1.00 2.10 H new ATOM 0 HE3 LYS A 61 -1.625 11.222 4.816 1.00 2.10 H new ATOM 0 HZ1 LYS A 61 -0.358 13.200 5.403 1.00 2.93 H new ATOM 0 HZ2 LYS A 61 -1.807 13.644 4.635 1.00 2.93 H new ATOM 0 HZ3 LYS A 61 -1.656 13.800 6.319 1.00 2.93 H new ATOM 976 N LEU A 62 -4.740 9.269 3.243 1.00 0.68 N ATOM 977 CA LEU A 62 -4.069 9.505 1.927 1.00 0.80 C ATOM 978 C LEU A 62 -5.143 9.767 0.842 1.00 1.11 C ATOM 979 O LEU A 62 -5.858 8.855 0.484 1.00 1.33 O ATOM 980 CB LEU A 62 -3.256 8.261 1.522 1.00 0.91 C ATOM 981 CG LEU A 62 -2.391 7.739 2.689 1.00 1.03 C ATOM 982 CD1 LEU A 62 -1.485 6.620 2.173 1.00 1.31 C ATOM 983 CD2 LEU A 62 -1.515 8.862 3.263 1.00 1.18 C ATOM 0 H LEU A 62 -4.469 8.405 3.712 1.00 0.68 H new ATOM 0 HA LEU A 62 -3.406 10.365 2.017 1.00 0.80 H new ATOM 0 HB2 LEU A 62 -3.935 7.474 1.192 1.00 0.91 H new ATOM 0 HB3 LEU A 62 -2.615 8.505 0.675 1.00 0.91 H new ATOM 0 HG LEU A 62 -3.049 7.370 3.475 1.00 1.03 H new ATOM 0 HD11 LEU A 62 -0.869 6.244 2.990 1.00 1.31 H new ATOM 0 HD12 LEU A 62 -2.097 5.809 1.777 1.00 1.31 H new ATOM 0 HD13 LEU A 62 -0.842 7.008 1.383 1.00 1.31 H new ATOM 0 HD21 LEU A 62 -0.914 8.471 4.084 1.00 1.18 H new ATOM 0 HD22 LEU A 62 -0.858 9.245 2.483 1.00 1.18 H new ATOM 0 HD23 LEU A 62 -2.151 9.668 3.630 1.00 1.18 H new ATOM 995 N PRO A 63 -5.249 10.995 0.349 1.00 1.43 N ATOM 996 CA PRO A 63 -6.258 11.318 -0.680 1.00 1.84 C ATOM 997 C PRO A 63 -5.995 10.515 -1.959 1.00 2.08 C ATOM 998 O PRO A 63 -4.885 10.467 -2.452 1.00 2.69 O ATOM 999 CB PRO A 63 -6.090 12.824 -0.942 1.00 2.31 C ATOM 1000 CG PRO A 63 -4.927 13.333 -0.056 1.00 2.27 C ATOM 1001 CD PRO A 63 -4.404 12.141 0.759 1.00 1.67 C ATOM 0 HA PRO A 63 -7.269 11.070 -0.357 1.00 1.84 H new ATOM 0 HB2 PRO A 63 -5.876 13.007 -1.995 1.00 2.31 H new ATOM 0 HB3 PRO A 63 -7.011 13.358 -0.707 1.00 2.31 H new ATOM 0 HG2 PRO A 63 -4.132 13.753 -0.672 1.00 2.27 H new ATOM 0 HG3 PRO A 63 -5.270 14.128 0.606 1.00 2.27 H new ATOM 0 HD2 PRO A 63 -3.352 11.950 0.548 1.00 1.67 H new ATOM 0 HD3 PRO A 63 -4.486 12.329 1.830 1.00 1.67 H new ATOM 1009 N GLY A 64 -7.014 9.892 -2.500 1.00 2.54 N ATOM 1010 CA GLY A 64 -6.833 9.099 -3.753 1.00 2.96 C ATOM 1011 C GLY A 64 -6.649 7.611 -3.429 1.00 2.67 C ATOM 1012 O GLY A 64 -6.788 6.766 -4.294 1.00 2.82 O ATOM 0 H GLY A 64 -7.963 9.899 -2.127 1.00 2.54 H new ATOM 0 HA2 GLY A 64 -7.699 9.231 -4.402 1.00 2.96 H new ATOM 0 HA3 GLY A 64 -5.966 9.467 -4.301 1.00 2.96 H new ATOM 1016 N VAL A 65 -6.329 7.279 -2.200 1.00 2.43 N ATOM 1017 CA VAL A 65 -6.127 5.843 -1.838 1.00 2.33 C ATOM 1018 C VAL A 65 -6.829 5.544 -0.511 1.00 2.03 C ATOM 1019 O VAL A 65 -6.667 6.260 0.460 1.00 2.48 O ATOM 1020 CB VAL A 65 -4.626 5.549 -1.700 1.00 2.60 C ATOM 1021 CG1 VAL A 65 -4.403 4.036 -1.659 1.00 2.63 C ATOM 1022 CG2 VAL A 65 -3.871 6.138 -2.899 1.00 3.14 C ATOM 0 H VAL A 65 -6.200 7.941 -1.435 1.00 2.43 H new ATOM 0 HA VAL A 65 -6.548 5.213 -2.622 1.00 2.33 H new ATOM 0 HB VAL A 65 -4.256 6.000 -0.779 1.00 2.60 H new ATOM 0 HG11 VAL A 65 -3.338 3.828 -1.561 1.00 2.63 H new ATOM 0 HG12 VAL A 65 -4.935 3.613 -0.807 1.00 2.63 H new ATOM 0 HG13 VAL A 65 -4.777 3.588 -2.580 1.00 2.63 H new ATOM 0 HG21 VAL A 65 -2.806 5.927 -2.798 1.00 3.14 H new ATOM 0 HG22 VAL A 65 -4.244 5.689 -3.820 1.00 3.14 H new ATOM 0 HG23 VAL A 65 -4.026 7.216 -2.932 1.00 3.14 H new ATOM 1032 N GLY A 66 -7.607 4.491 -0.464 1.00 1.76 N ATOM 1033 CA GLY A 66 -8.324 4.137 0.797 1.00 1.87 C ATOM 1034 C GLY A 66 -9.663 3.478 0.460 1.00 1.91 C ATOM 1035 O GLY A 66 -10.599 4.135 0.044 1.00 3.36 O ATOM 0 H GLY A 66 -7.776 3.860 -1.248 1.00 1.76 H new ATOM 0 HA2 GLY A 66 -7.715 3.460 1.396 1.00 1.87 H new ATOM 0 HA3 GLY A 66 -8.489 5.032 1.397 1.00 1.87 H new ATOM 1039 N THR A 67 -9.759 2.184 0.640 1.00 1.33 N ATOM 1040 CA THR A 67 -11.035 1.472 0.334 1.00 1.92 C ATOM 1041 C THR A 67 -10.898 -0.008 0.702 1.00 1.68 C ATOM 1042 O THR A 67 -11.818 -0.615 1.218 1.00 2.80 O ATOM 1043 CB THR A 67 -11.342 1.599 -1.160 1.00 2.82 C ATOM 1044 OG1 THR A 67 -12.480 0.808 -1.476 1.00 3.23 O ATOM 1045 CG2 THR A 67 -10.140 1.115 -1.973 1.00 4.28 C ATOM 0 H THR A 67 -9.006 1.590 0.987 1.00 1.33 H new ATOM 0 HA THR A 67 -11.845 1.915 0.913 1.00 1.92 H new ATOM 0 HB THR A 67 -11.545 2.642 -1.403 1.00 2.82 H new ATOM 0 HG1 THR A 67 -12.679 0.889 -2.432 1.00 3.23 H new ATOM 0 HG21 THR A 67 -10.360 1.206 -3.037 1.00 4.28 H new ATOM 0 HG22 THR A 67 -9.268 1.722 -1.730 1.00 4.28 H new ATOM 0 HG23 THR A 67 -9.935 0.072 -1.733 1.00 4.28 H new ATOM 1053 N LYS A 68 -9.756 -0.591 0.438 1.00 1.28 N ATOM 1054 CA LYS A 68 -9.548 -2.034 0.766 1.00 1.12 C ATOM 1055 C LYS A 68 -8.060 -2.296 1.015 1.00 0.95 C ATOM 1056 O LYS A 68 -7.692 -2.989 1.944 1.00 1.18 O ATOM 1057 CB LYS A 68 -10.030 -2.900 -0.401 1.00 1.32 C ATOM 1058 CG LYS A 68 -10.392 -4.297 0.108 1.00 1.90 C ATOM 1059 CD LYS A 68 -11.751 -4.252 0.809 1.00 2.85 C ATOM 1060 CE LYS A 68 -12.394 -5.640 0.768 1.00 3.55 C ATOM 1061 NZ LYS A 68 -11.594 -6.585 1.600 1.00 4.68 N ATOM 0 H LYS A 68 -8.956 -0.128 0.008 1.00 1.28 H new ATOM 0 HA LYS A 68 -10.115 -2.285 1.663 1.00 1.12 H new ATOM 0 HB2 LYS A 68 -10.897 -2.439 -0.875 1.00 1.32 H new ATOM 0 HB3 LYS A 68 -9.251 -2.970 -1.161 1.00 1.32 H new ATOM 0 HG2 LYS A 68 -10.424 -5.001 -0.724 1.00 1.90 H new ATOM 0 HG3 LYS A 68 -9.627 -4.653 0.798 1.00 1.90 H new ATOM 0 HD2 LYS A 68 -11.628 -3.927 1.842 1.00 2.85 H new ATOM 0 HD3 LYS A 68 -12.400 -3.525 0.321 1.00 2.85 H new ATOM 0 HE2 LYS A 68 -13.418 -5.589 1.139 1.00 3.55 H new ATOM 0 HE3 LYS A 68 -12.445 -5.998 -0.260 1.00 3.55 H new ATOM 0 HZ1 LYS A 68 -12.085 -7.500 1.655 1.00 4.68 H new ATOM 0 HZ2 LYS A 68 -10.657 -6.720 1.169 1.00 4.68 H new ATOM 0 HZ3 LYS A 68 -11.481 -6.195 2.557 1.00 4.68 H new ATOM 1075 N ILE A 69 -7.202 -1.749 0.189 1.00 0.74 N ATOM 1076 CA ILE A 69 -5.735 -1.962 0.371 1.00 0.65 C ATOM 1077 C ILE A 69 -5.285 -1.397 1.725 1.00 0.60 C ATOM 1078 O ILE A 69 -4.227 -1.738 2.219 1.00 0.59 O ATOM 1079 CB ILE A 69 -4.969 -1.260 -0.755 1.00 0.62 C ATOM 1080 CG1 ILE A 69 -5.518 -1.718 -2.117 1.00 0.73 C ATOM 1081 CG2 ILE A 69 -3.483 -1.614 -0.657 1.00 0.86 C ATOM 1082 CD1 ILE A 69 -6.435 -0.637 -2.703 1.00 2.02 C ATOM 0 H ILE A 69 -7.457 -1.162 -0.606 1.00 0.74 H new ATOM 0 HA ILE A 69 -5.526 -3.031 0.343 1.00 0.65 H new ATOM 0 HB ILE A 69 -5.093 -0.181 -0.661 1.00 0.62 H new ATOM 0 HG12 ILE A 69 -4.694 -1.918 -2.802 1.00 0.73 H new ATOM 0 HG13 ILE A 69 -6.070 -2.651 -2.001 1.00 0.73 H new ATOM 0 HG21 ILE A 69 -2.937 -1.115 -1.458 1.00 0.86 H new ATOM 0 HG22 ILE A 69 -3.094 -1.286 0.307 1.00 0.86 H new ATOM 0 HG23 ILE A 69 -3.359 -2.693 -0.751 1.00 0.86 H new ATOM 0 HD11 ILE A 69 -6.819 -0.969 -3.667 1.00 2.02 H new ATOM 0 HD12 ILE A 69 -7.268 -0.458 -2.023 1.00 2.02 H new ATOM 0 HD13 ILE A 69 -5.871 0.286 -2.836 1.00 2.02 H new ATOM 1094 N ALA A 70 -6.072 -0.536 2.332 1.00 0.63 N ATOM 1095 CA ALA A 70 -5.681 0.045 3.655 1.00 0.65 C ATOM 1096 C ALA A 70 -5.462 -1.084 4.669 1.00 0.64 C ATOM 1097 O ALA A 70 -4.594 -1.008 5.519 1.00 0.63 O ATOM 1098 CB ALA A 70 -6.793 0.969 4.156 1.00 0.75 C ATOM 0 H ALA A 70 -6.967 -0.212 1.966 1.00 0.63 H new ATOM 0 HA ALA A 70 -4.758 0.614 3.540 1.00 0.65 H new ATOM 0 HB1 ALA A 70 -6.508 1.392 5.119 1.00 0.75 H new ATOM 0 HB2 ALA A 70 -6.948 1.774 3.438 1.00 0.75 H new ATOM 0 HB3 ALA A 70 -7.716 0.400 4.268 1.00 0.75 H new ATOM 1104 N GLU A 71 -6.241 -2.134 4.575 1.00 0.72 N ATOM 1105 CA GLU A 71 -6.081 -3.279 5.521 1.00 0.78 C ATOM 1106 C GLU A 71 -4.688 -3.884 5.342 1.00 0.71 C ATOM 1107 O GLU A 71 -4.054 -4.297 6.295 1.00 0.71 O ATOM 1108 CB GLU A 71 -7.143 -4.339 5.224 1.00 0.92 C ATOM 1109 CG GLU A 71 -7.431 -5.142 6.493 1.00 1.60 C ATOM 1110 CD GLU A 71 -8.725 -5.937 6.312 1.00 1.95 C ATOM 1111 OE1 GLU A 71 -9.727 -5.330 5.971 1.00 2.48 O ATOM 1112 OE2 GLU A 71 -8.692 -7.139 6.517 1.00 3.01 O ATOM 0 H GLU A 71 -6.981 -2.246 3.882 1.00 0.72 H new ATOM 0 HA GLU A 71 -6.200 -2.929 6.546 1.00 0.78 H new ATOM 0 HB2 GLU A 71 -8.056 -3.864 4.867 1.00 0.92 H new ATOM 0 HB3 GLU A 71 -6.798 -5.003 4.431 1.00 0.92 H new ATOM 0 HG2 GLU A 71 -6.603 -5.818 6.704 1.00 1.60 H new ATOM 0 HG3 GLU A 71 -7.520 -4.472 7.348 1.00 1.60 H new ATOM 1119 N LYS A 72 -4.207 -3.927 4.125 1.00 0.70 N ATOM 1120 CA LYS A 72 -2.849 -4.490 3.869 1.00 0.71 C ATOM 1121 C LYS A 72 -1.811 -3.602 4.558 1.00 0.66 C ATOM 1122 O LYS A 72 -0.812 -4.077 5.071 1.00 0.70 O ATOM 1123 CB LYS A 72 -2.585 -4.515 2.361 1.00 0.81 C ATOM 1124 CG LYS A 72 -1.769 -5.758 2.004 1.00 1.34 C ATOM 1125 CD LYS A 72 -1.102 -5.557 0.642 1.00 2.36 C ATOM 1126 CE LYS A 72 -0.115 -6.697 0.381 1.00 3.28 C ATOM 1127 NZ LYS A 72 -0.847 -7.870 -0.175 1.00 3.08 N ATOM 0 H LYS A 72 -4.699 -3.595 3.296 1.00 0.70 H new ATOM 0 HA LYS A 72 -2.785 -5.505 4.260 1.00 0.71 H new ATOM 0 HB2 LYS A 72 -3.529 -4.519 1.816 1.00 0.81 H new ATOM 0 HB3 LYS A 72 -2.047 -3.616 2.061 1.00 0.81 H new ATOM 0 HG2 LYS A 72 -1.013 -5.941 2.767 1.00 1.34 H new ATOM 0 HG3 LYS A 72 -2.415 -6.635 1.978 1.00 1.34 H new ATOM 0 HD2 LYS A 72 -1.857 -5.529 -0.144 1.00 2.36 H new ATOM 0 HD3 LYS A 72 -0.582 -4.599 0.618 1.00 2.36 H new ATOM 0 HE2 LYS A 72 0.656 -6.372 -0.317 1.00 3.28 H new ATOM 0 HE3 LYS A 72 0.389 -6.975 1.307 1.00 3.28 H new ATOM 0 HZ1 LYS A 72 -0.541 -8.735 0.316 1.00 3.08 H new ATOM 0 HZ2 LYS A 72 -1.869 -7.738 -0.038 1.00 3.08 H new ATOM 0 HZ3 LYS A 72 -0.642 -7.957 -1.191 1.00 3.08 H new ATOM 1141 N ILE A 73 -2.052 -2.314 4.588 1.00 0.64 N ATOM 1142 CA ILE A 73 -1.098 -1.381 5.258 1.00 0.66 C ATOM 1143 C ILE A 73 -1.009 -1.751 6.739 1.00 0.61 C ATOM 1144 O ILE A 73 0.021 -1.597 7.366 1.00 0.72 O ATOM 1145 CB ILE A 73 -1.590 0.066 5.112 1.00 0.75 C ATOM 1146 CG1 ILE A 73 -1.848 0.392 3.629 1.00 0.95 C ATOM 1147 CG2 ILE A 73 -0.534 1.025 5.665 1.00 0.80 C ATOM 1148 CD1 ILE A 73 -0.565 0.206 2.809 1.00 0.80 C ATOM 0 H ILE A 73 -2.872 -1.869 4.175 1.00 0.64 H new ATOM 0 HA ILE A 73 -0.115 -1.464 4.795 1.00 0.66 H new ATOM 0 HB ILE A 73 -2.519 0.181 5.670 1.00 0.75 H new ATOM 0 HG12 ILE A 73 -2.633 -0.256 3.239 1.00 0.95 H new ATOM 0 HG13 ILE A 73 -2.203 1.418 3.532 1.00 0.95 H new ATOM 0 HG21 ILE A 73 -0.885 2.052 5.561 1.00 0.80 H new ATOM 0 HG22 ILE A 73 -0.360 0.806 6.719 1.00 0.80 H new ATOM 0 HG23 ILE A 73 0.396 0.901 5.110 1.00 0.80 H new ATOM 0 HD11 ILE A 73 -0.764 0.440 1.763 1.00 0.80 H new ATOM 0 HD12 ILE A 73 0.209 0.872 3.189 1.00 0.80 H new ATOM 0 HD13 ILE A 73 -0.227 -0.827 2.891 1.00 0.80 H new ATOM 1160 N ASP A 74 -2.080 -2.260 7.292 1.00 0.61 N ATOM 1161 CA ASP A 74 -2.065 -2.673 8.723 1.00 0.68 C ATOM 1162 C ASP A 74 -1.443 -4.073 8.832 1.00 0.69 C ATOM 1163 O ASP A 74 -0.920 -4.445 9.863 1.00 0.80 O ATOM 1164 CB ASP A 74 -3.496 -2.707 9.262 1.00 0.77 C ATOM 1165 CG ASP A 74 -4.008 -1.276 9.441 1.00 1.60 C ATOM 1166 OD1 ASP A 74 -4.445 -0.697 8.461 1.00 3.02 O ATOM 1167 OD2 ASP A 74 -3.956 -0.784 10.557 1.00 2.13 O ATOM 0 H ASP A 74 -2.967 -2.407 6.810 1.00 0.61 H new ATOM 0 HA ASP A 74 -1.479 -1.962 9.305 1.00 0.68 H new ATOM 0 HB2 ASP A 74 -4.142 -3.252 8.574 1.00 0.77 H new ATOM 0 HB3 ASP A 74 -3.525 -3.237 10.214 1.00 0.77 H new ATOM 1172 N GLU A 75 -1.497 -4.847 7.771 1.00 0.67 N ATOM 1173 CA GLU A 75 -0.913 -6.223 7.800 1.00 0.79 C ATOM 1174 C GLU A 75 0.578 -6.153 8.144 1.00 0.83 C ATOM 1175 O GLU A 75 1.068 -6.920 8.951 1.00 0.95 O ATOM 1176 CB GLU A 75 -1.088 -6.878 6.428 1.00 0.87 C ATOM 1177 CG GLU A 75 -1.015 -8.399 6.574 1.00 1.31 C ATOM 1178 CD GLU A 75 -0.782 -9.034 5.202 1.00 2.46 C ATOM 1179 OE1 GLU A 75 0.328 -8.936 4.707 1.00 3.87 O ATOM 1180 OE2 GLU A 75 -1.719 -9.606 4.669 1.00 2.87 O ATOM 0 H GLU A 75 -1.923 -4.580 6.883 1.00 0.67 H new ATOM 0 HA GLU A 75 -1.427 -6.813 8.559 1.00 0.79 H new ATOM 0 HB2 GLU A 75 -2.046 -6.589 5.995 1.00 0.87 H new ATOM 0 HB3 GLU A 75 -0.312 -6.530 5.746 1.00 0.87 H new ATOM 0 HG2 GLU A 75 -0.208 -8.671 7.254 1.00 1.31 H new ATOM 0 HG3 GLU A 75 -1.940 -8.778 7.009 1.00 1.31 H new ATOM 1187 N PHE A 76 1.299 -5.232 7.551 1.00 0.80 N ATOM 1188 CA PHE A 76 2.765 -5.116 7.873 1.00 0.93 C ATOM 1189 C PHE A 76 2.898 -4.328 9.172 1.00 0.95 C ATOM 1190 O PHE A 76 3.783 -4.561 9.974 1.00 1.11 O ATOM 1191 CB PHE A 76 3.583 -4.368 6.776 1.00 1.11 C ATOM 1192 CG PHE A 76 2.784 -4.083 5.527 1.00 0.94 C ATOM 1193 CD1 PHE A 76 2.149 -5.117 4.836 1.00 1.84 C ATOM 1194 CD2 PHE A 76 2.689 -2.765 5.063 1.00 2.17 C ATOM 1195 CE1 PHE A 76 1.415 -4.832 3.679 1.00 2.05 C ATOM 1196 CE2 PHE A 76 1.958 -2.479 3.910 1.00 2.56 C ATOM 1197 CZ PHE A 76 1.318 -3.513 3.215 1.00 1.88 C ATOM 0 H PHE A 76 0.947 -4.562 6.867 1.00 0.80 H new ATOM 0 HA PHE A 76 3.164 -6.128 7.945 1.00 0.93 H new ATOM 0 HB2 PHE A 76 3.952 -3.428 7.185 1.00 1.11 H new ATOM 0 HB3 PHE A 76 4.456 -4.965 6.512 1.00 1.11 H new ATOM 0 HD1 PHE A 76 2.224 -6.133 5.193 1.00 1.84 H new ATOM 0 HD2 PHE A 76 3.183 -1.968 5.599 1.00 2.17 H new ATOM 0 HE1 PHE A 76 0.923 -5.630 3.143 1.00 2.05 H new ATOM 0 HE2 PHE A 76 1.886 -1.462 3.554 1.00 2.56 H new ATOM 0 HZ PHE A 76 0.750 -3.294 2.323 1.00 1.88 H new ATOM 1207 N LEU A 77 2.033 -3.370 9.357 1.00 0.95 N ATOM 1208 CA LEU A 77 2.086 -2.511 10.566 1.00 1.18 C ATOM 1209 C LEU A 77 1.205 -3.093 11.683 1.00 1.24 C ATOM 1210 O LEU A 77 0.765 -2.379 12.564 1.00 1.67 O ATOM 1211 CB LEU A 77 1.588 -1.112 10.181 1.00 1.36 C ATOM 1212 CG LEU A 77 2.672 -0.349 9.394 1.00 1.18 C ATOM 1213 CD1 LEU A 77 3.916 -0.164 10.272 1.00 2.03 C ATOM 1214 CD2 LEU A 77 3.060 -1.111 8.119 1.00 2.48 C ATOM 0 H LEU A 77 1.279 -3.145 8.708 1.00 0.95 H new ATOM 0 HA LEU A 77 3.109 -2.461 10.938 1.00 1.18 H new ATOM 0 HB2 LEU A 77 0.684 -1.195 9.578 1.00 1.36 H new ATOM 0 HB3 LEU A 77 1.322 -0.554 11.079 1.00 1.36 H new ATOM 0 HG LEU A 77 2.269 0.624 9.112 1.00 1.18 H new ATOM 0 HD11 LEU A 77 4.680 0.376 9.712 1.00 2.03 H new ATOM 0 HD12 LEU A 77 3.651 0.404 11.164 1.00 2.03 H new ATOM 0 HD13 LEU A 77 4.303 -1.140 10.565 1.00 2.03 H new ATOM 0 HD21 LEU A 77 3.826 -0.553 7.581 1.00 2.48 H new ATOM 0 HD22 LEU A 77 3.448 -2.094 8.386 1.00 2.48 H new ATOM 0 HD23 LEU A 77 2.182 -1.228 7.483 1.00 2.48 H new ATOM 1226 N ALA A 78 0.941 -4.379 11.654 1.00 1.01 N ATOM 1227 CA ALA A 78 0.087 -4.998 12.712 1.00 1.12 C ATOM 1228 C ALA A 78 0.942 -5.322 13.940 1.00 1.60 C ATOM 1229 O ALA A 78 0.478 -5.263 15.063 1.00 2.06 O ATOM 1230 CB ALA A 78 -0.540 -6.288 12.172 1.00 1.14 C ATOM 0 H ALA A 78 1.282 -5.025 10.942 1.00 1.01 H new ATOM 0 HA ALA A 78 -0.701 -4.300 12.994 1.00 1.12 H new ATOM 0 HB1 ALA A 78 -1.163 -6.740 12.943 1.00 1.14 H new ATOM 0 HB2 ALA A 78 -1.152 -6.058 11.300 1.00 1.14 H new ATOM 0 HB3 ALA A 78 0.249 -6.985 11.888 1.00 1.14 H new