USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 352 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 41 ASN : amide:sc= 0.968 K(o=0.26,f=-3.3!) USER MOD Set 1.2: A 65 ASN : amide:sc= -0.712 K(o=0.26,f=-3.3) USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 35 THR OG1 : rot 40:sc= 0.0409 USER MOD Single : A 44 ASN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 47 SER OG : rot 110:sc= 0.489 USER MOD Single : A 48 THR OG1 : rot -61:sc= 0.925 USER MOD Single : A 50 GLN : amide:sc= -2.32! K(o=-2.3!,f=-0.012) USER MOD Single : A 52 HIS : no HE2:sc= -0.421 K(o=-0.42,f=-2.1!) USER MOD Single : A 56 MET CE :methyl 160:sc= -0.108 (180deg=-0.564) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 SER OG : rot -99:sc= 1.26 USER MOD Single : A 64 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 GLN : amide:sc= -0.137 X(o=-0.14,f=-0.59) USER MOD Single : A 75 SER OG : rot 180:sc= 0 USER MOD Single : A 78 GLN : amide:sc= -0.0126 X(o=-0.013,f=-0.013) USER MOD Single : A 79 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 33 -2.276 16.444 7.457 1.00 0.00 N ATOM 2 CA ASN A 33 -2.854 15.288 6.793 1.00 0.00 C ATOM 3 C ASN A 33 -2.341 15.173 5.357 1.00 0.00 C ATOM 4 O ASN A 33 -2.754 15.902 4.454 1.00 0.00 O ATOM 5 CB ASN A 33 -4.406 15.292 6.882 1.00 0.00 C ATOM 6 CG ASN A 33 -5.095 16.589 6.451 1.00 0.00 C ATOM 7 OD1 ASN A 33 -5.513 16.737 5.303 1.00 0.00 O ATOM 8 ND2 ASN A 33 -5.245 17.524 7.380 1.00 0.00 N ATOM 0 HA ASN A 33 -2.525 14.392 7.320 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -4.788 14.478 6.266 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -4.693 15.075 7.911 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -5.719 18.398 7.152 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -4.886 17.369 8.322 1.00 0.00 H new ATOM 15 N MET A 34 -1.373 14.285 5.171 1.00 0.00 N ATOM 16 CA MET A 34 -0.853 13.980 3.851 1.00 0.00 C ATOM 17 C MET A 34 -1.104 12.506 3.582 1.00 0.00 C ATOM 18 O MET A 34 -0.429 11.636 4.134 1.00 0.00 O ATOM 19 CB MET A 34 0.643 14.320 3.762 1.00 0.00 C ATOM 20 CG MET A 34 1.170 14.506 2.340 1.00 0.00 C ATOM 21 SD MET A 34 1.358 12.971 1.406 1.00 0.00 S ATOM 22 CE MET A 34 2.010 13.598 -0.138 1.00 0.00 C ATOM 0 H MET A 34 -0.931 13.761 5.927 1.00 0.00 H new ATOM 0 HA MET A 34 -1.357 14.583 3.096 1.00 0.00 H new ATOM 0 HB2 MET A 34 0.829 15.234 4.327 1.00 0.00 H new ATOM 0 HB3 MET A 34 1.212 13.526 4.245 1.00 0.00 H new ATOM 0 HG2 MET A 34 0.493 15.166 1.798 1.00 0.00 H new ATOM 0 HG3 MET A 34 2.136 15.009 2.387 1.00 0.00 H new ATOM 0 HE1 MET A 34 2.180 12.769 -0.825 1.00 0.00 H new ATOM 0 HE2 MET A 34 1.296 14.293 -0.579 1.00 0.00 H new ATOM 0 HE3 MET A 34 2.952 14.115 0.048 1.00 0.00 H new ATOM 32 N THR A 35 -2.090 12.238 2.752 1.00 0.00 N ATOM 33 CA THR A 35 -2.542 10.883 2.524 1.00 0.00 C ATOM 34 C THR A 35 -2.304 10.445 1.086 1.00 0.00 C ATOM 35 O THR A 35 -2.689 11.134 0.143 1.00 0.00 O ATOM 36 CB THR A 35 -4.037 10.722 2.871 1.00 0.00 C ATOM 37 OG1 THR A 35 -4.819 11.746 2.238 1.00 0.00 O ATOM 38 CG2 THR A 35 -4.252 10.773 4.375 1.00 0.00 C ATOM 0 H THR A 35 -2.596 12.947 2.221 1.00 0.00 H new ATOM 0 HA THR A 35 -1.955 10.244 3.184 1.00 0.00 H new ATOM 0 HB THR A 35 -4.360 9.749 2.501 1.00 0.00 H new ATOM 0 HG1 THR A 35 -4.478 11.906 1.333 1.00 0.00 H new ATOM 0 HG21 THR A 35 -5.313 10.657 4.595 1.00 0.00 H new ATOM 0 HG22 THR A 35 -3.693 9.967 4.850 1.00 0.00 H new ATOM 0 HG23 THR A 35 -3.904 11.732 4.760 1.00 0.00 H new ATOM 46 N VAL A 36 -1.635 9.312 0.936 1.00 0.00 N ATOM 47 CA VAL A 36 -1.460 8.669 -0.353 1.00 0.00 C ATOM 48 C VAL A 36 -2.112 7.289 -0.318 1.00 0.00 C ATOM 49 O VAL A 36 -2.126 6.618 0.717 1.00 0.00 O ATOM 50 CB VAL A 36 0.043 8.546 -0.772 1.00 0.00 C ATOM 51 CG1 VAL A 36 0.656 9.920 -1.011 1.00 0.00 C ATOM 52 CG2 VAL A 36 0.881 7.775 0.258 1.00 0.00 C ATOM 0 H VAL A 36 -1.197 8.812 1.710 1.00 0.00 H new ATOM 0 HA VAL A 36 -1.941 9.297 -1.103 1.00 0.00 H new ATOM 0 HB VAL A 36 0.057 7.977 -1.702 1.00 0.00 H new ATOM 0 HG11 VAL A 36 1.701 9.807 -1.301 1.00 0.00 H new ATOM 0 HG12 VAL A 36 0.111 10.428 -1.807 1.00 0.00 H new ATOM 0 HG13 VAL A 36 0.595 10.510 -0.096 1.00 0.00 H new ATOM 0 HG21 VAL A 36 1.915 7.719 -0.082 1.00 0.00 H new ATOM 0 HG22 VAL A 36 0.842 8.290 1.218 1.00 0.00 H new ATOM 0 HG23 VAL A 36 0.482 6.767 0.371 1.00 0.00 H new ATOM 62 N ASP A 37 -2.684 6.883 -1.428 1.00 0.00 N ATOM 63 CA ASP A 37 -3.240 5.552 -1.535 1.00 0.00 C ATOM 64 C ASP A 37 -2.187 4.631 -2.114 1.00 0.00 C ATOM 65 O ASP A 37 -1.498 5.004 -3.061 1.00 0.00 O ATOM 66 CB ASP A 37 -4.483 5.559 -2.403 1.00 0.00 C ATOM 67 CG ASP A 37 -5.534 4.638 -1.849 1.00 0.00 C ATOM 68 OD1 ASP A 37 -5.275 3.431 -1.727 1.00 0.00 O ATOM 69 OD2 ASP A 37 -6.643 5.120 -1.551 1.00 0.00 O ATOM 0 H ASP A 37 -2.777 7.453 -2.269 1.00 0.00 H new ATOM 0 HA ASP A 37 -3.532 5.197 -0.547 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -4.880 6.572 -2.467 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -4.224 5.253 -3.417 1.00 0.00 H new ATOM 74 N ILE A 38 -2.018 3.464 -1.505 1.00 0.00 N ATOM 75 CA ILE A 38 -1.060 2.473 -1.992 1.00 0.00 C ATOM 76 C ILE A 38 -1.769 1.169 -2.343 1.00 0.00 C ATOM 77 O ILE A 38 -2.538 0.650 -1.553 1.00 0.00 O ATOM 78 CB ILE A 38 0.082 2.182 -0.974 1.00 0.00 C ATOM 79 CG1 ILE A 38 -0.466 1.828 0.421 1.00 0.00 C ATOM 80 CG2 ILE A 38 1.024 3.374 -0.889 1.00 0.00 C ATOM 81 CD1 ILE A 38 0.472 0.985 1.246 1.00 0.00 C ATOM 0 H ILE A 38 -2.532 3.178 -0.671 1.00 0.00 H new ATOM 0 HA ILE A 38 -0.604 2.902 -2.884 1.00 0.00 H new ATOM 0 HB ILE A 38 0.633 1.314 -1.335 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -0.682 2.750 0.961 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -1.411 1.297 0.306 1.00 0.00 H new ATOM 0 HG21 ILE A 38 1.819 3.160 -0.174 1.00 0.00 H new ATOM 0 HG22 ILE A 38 1.460 3.564 -1.870 1.00 0.00 H new ATOM 0 HG23 ILE A 38 0.469 4.253 -0.562 1.00 0.00 H new ATOM 0 HD11 ILE A 38 0.017 0.777 2.214 1.00 0.00 H new ATOM 0 HD12 ILE A 38 0.669 0.046 0.728 1.00 0.00 H new ATOM 0 HD13 ILE A 38 1.409 1.522 1.393 1.00 0.00 H new ATOM 93 N LEU A 39 -1.465 0.620 -3.511 1.00 0.00 N ATOM 94 CA LEU A 39 -2.122 -0.588 -3.979 1.00 0.00 C ATOM 95 C LEU A 39 -1.128 -1.739 -3.955 1.00 0.00 C ATOM 96 O LEU A 39 -0.041 -1.640 -4.508 1.00 0.00 O ATOM 97 CB LEU A 39 -2.683 -0.371 -5.396 1.00 0.00 C ATOM 98 CG LEU A 39 -4.022 -1.060 -5.719 1.00 0.00 C ATOM 99 CD1 LEU A 39 -4.593 -0.497 -7.006 1.00 0.00 C ATOM 100 CD2 LEU A 39 -3.878 -2.571 -5.842 1.00 0.00 C ATOM 0 H LEU A 39 -0.765 0.995 -4.152 1.00 0.00 H new ATOM 0 HA LEU A 39 -2.957 -0.831 -3.323 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -2.804 0.701 -5.554 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -1.939 -0.717 -6.114 1.00 0.00 H new ATOM 0 HG LEU A 39 -4.699 -0.860 -4.889 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -5.540 -0.988 -7.229 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -4.758 0.575 -6.893 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -3.892 -0.672 -7.822 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -4.849 -3.012 -6.070 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -3.176 -2.806 -6.642 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -3.506 -2.979 -4.902 1.00 0.00 H new ATOM 112 N CYS A 40 -1.537 -2.818 -3.303 1.00 0.00 N ATOM 113 CA CYS A 40 -0.702 -3.998 -3.087 1.00 0.00 C ATOM 114 C CYS A 40 -0.387 -4.743 -4.368 1.00 0.00 C ATOM 115 O CYS A 40 -1.198 -4.799 -5.296 1.00 0.00 O ATOM 116 CB CYS A 40 -1.425 -4.958 -2.176 1.00 0.00 C ATOM 117 SG CYS A 40 -0.458 -5.598 -0.789 1.00 0.00 S ATOM 0 H CYS A 40 -2.471 -2.903 -2.902 1.00 0.00 H new ATOM 0 HA CYS A 40 0.233 -3.642 -2.655 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -2.309 -4.459 -1.779 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.775 -5.801 -2.771 1.00 0.00 H new ATOM 122 N ASN A 41 0.783 -5.348 -4.388 1.00 0.00 N ATOM 123 CA ASN A 41 1.199 -6.162 -5.511 1.00 0.00 C ATOM 124 C ASN A 41 0.832 -7.629 -5.255 1.00 0.00 C ATOM 125 O ASN A 41 0.758 -8.430 -6.184 1.00 0.00 O ATOM 126 CB ASN A 41 2.713 -6.034 -5.735 1.00 0.00 C ATOM 127 CG ASN A 41 3.220 -4.589 -5.788 1.00 0.00 C ATOM 128 OD1 ASN A 41 2.503 -3.659 -6.156 1.00 0.00 O ATOM 129 ND2 ASN A 41 4.472 -4.396 -5.430 1.00 0.00 N ATOM 0 H ASN A 41 1.467 -5.290 -3.633 1.00 0.00 H new ATOM 0 HA ASN A 41 0.683 -5.813 -6.406 1.00 0.00 H new ATOM 0 HB2 ASN A 41 3.233 -6.561 -4.935 1.00 0.00 H new ATOM 0 HB3 ASN A 41 2.974 -6.533 -6.668 1.00 0.00 H new ATOM 0 HD21 ASN A 41 4.870 -3.457 -5.454 1.00 0.00 H new ATOM 0 HD22 ASN A 41 5.044 -5.185 -5.129 1.00 0.00 H new ATOM 136 N ASP A 42 0.598 -7.966 -3.978 1.00 0.00 N ATOM 137 CA ASP A 42 0.312 -9.347 -3.584 1.00 0.00 C ATOM 138 C ASP A 42 -1.185 -9.613 -3.355 1.00 0.00 C ATOM 139 O ASP A 42 -1.744 -10.508 -3.981 1.00 0.00 O ATOM 140 CB ASP A 42 1.148 -9.756 -2.352 1.00 0.00 C ATOM 141 CG ASP A 42 1.063 -8.799 -1.171 1.00 0.00 C ATOM 142 OD1 ASP A 42 1.869 -7.857 -1.111 1.00 0.00 O ATOM 143 OD2 ASP A 42 0.178 -8.977 -0.311 1.00 0.00 O ATOM 0 H ASP A 42 0.602 -7.301 -3.205 1.00 0.00 H new ATOM 0 HA ASP A 42 0.606 -9.974 -4.426 1.00 0.00 H new ATOM 0 HB2 ASP A 42 0.825 -10.744 -2.024 1.00 0.00 H new ATOM 0 HB3 ASP A 42 2.192 -9.846 -2.653 1.00 0.00 H new ATOM 148 N CYS A 43 -1.840 -8.831 -2.487 1.00 0.00 N ATOM 149 CA CYS A 43 -3.241 -9.096 -2.128 1.00 0.00 C ATOM 150 C CYS A 43 -4.213 -8.282 -2.972 1.00 0.00 C ATOM 151 O CYS A 43 -5.423 -8.460 -2.835 1.00 0.00 O ATOM 152 CB CYS A 43 -3.510 -8.875 -0.614 1.00 0.00 C ATOM 153 SG CYS A 43 -3.711 -7.140 -0.032 1.00 0.00 S ATOM 0 H CYS A 43 -1.430 -8.020 -2.025 1.00 0.00 H new ATOM 0 HA CYS A 43 -3.415 -10.150 -2.345 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -4.412 -9.426 -0.349 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -2.687 -9.324 -0.057 1.00 0.00 H new ATOM 158 N ASN A 44 -3.667 -7.422 -3.868 1.00 0.00 N ATOM 159 CA ASN A 44 -4.441 -6.490 -4.710 1.00 0.00 C ATOM 160 C ASN A 44 -5.431 -5.645 -3.909 1.00 0.00 C ATOM 161 O ASN A 44 -6.579 -5.444 -4.307 1.00 0.00 O ATOM 162 CB ASN A 44 -5.138 -7.246 -5.838 1.00 0.00 C ATOM 163 CG ASN A 44 -4.192 -7.591 -6.957 1.00 0.00 C ATOM 164 OD1 ASN A 44 -3.010 -7.866 -6.749 1.00 0.00 O ATOM 165 ND2 ASN A 44 -4.703 -7.541 -8.155 1.00 0.00 N ATOM 0 H ASN A 44 -2.661 -7.360 -4.024 1.00 0.00 H new ATOM 0 HA ASN A 44 -3.731 -5.787 -5.146 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -5.580 -8.161 -5.442 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -5.956 -6.640 -6.229 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -4.118 -7.734 -8.968 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -5.688 -7.309 -8.280 1.00 0.00 H new ATOM 172 N GLY A 45 -4.959 -5.148 -2.777 1.00 0.00 N ATOM 173 CA GLY A 45 -5.771 -4.327 -1.924 1.00 0.00 C ATOM 174 C GLY A 45 -5.091 -3.027 -1.604 1.00 0.00 C ATOM 175 O GLY A 45 -3.921 -3.013 -1.204 1.00 0.00 O ATOM 0 H GLY A 45 -4.011 -5.306 -2.435 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -6.727 -4.129 -2.409 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -5.988 -4.863 -1.000 1.00 0.00 H new ATOM 179 N ARG A 46 -5.813 -1.941 -1.796 1.00 0.00 N ATOM 180 CA ARG A 46 -5.269 -0.624 -1.547 1.00 0.00 C ATOM 181 C ARG A 46 -5.643 -0.106 -0.169 1.00 0.00 C ATOM 182 O ARG A 46 -6.630 -0.532 0.433 1.00 0.00 O ATOM 183 CB ARG A 46 -5.676 0.359 -2.642 1.00 0.00 C ATOM 184 CG ARG A 46 -7.163 0.433 -2.935 1.00 0.00 C ATOM 185 CD ARG A 46 -7.422 1.309 -4.143 1.00 0.00 C ATOM 186 NE ARG A 46 -7.388 2.739 -3.842 1.00 0.00 N ATOM 187 CZ ARG A 46 -7.838 3.690 -4.671 1.00 0.00 C ATOM 188 NH1 ARG A 46 -8.316 3.379 -5.864 1.00 0.00 N ATOM 189 NH2 ARG A 46 -7.788 4.960 -4.314 1.00 0.00 N ATOM 0 H ARG A 46 -6.779 -1.946 -2.124 1.00 0.00 H new ATOM 0 HA ARG A 46 -4.183 -0.715 -1.569 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -5.329 1.353 -2.360 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -5.156 0.088 -3.561 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -7.555 -0.568 -3.114 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -7.691 0.832 -2.069 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -6.678 1.089 -4.908 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -8.396 1.057 -4.563 1.00 0.00 H new ATOM 0 HE ARG A 46 -6.998 3.031 -2.946 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -8.345 2.404 -6.163 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -8.655 4.114 -6.485 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -7.406 5.219 -3.405 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -8.131 5.682 -4.948 1.00 0.00 H new ATOM 203 N SER A 47 -4.810 0.786 0.336 1.00 0.00 N ATOM 204 CA SER A 47 -4.973 1.351 1.660 1.00 0.00 C ATOM 205 C SER A 47 -4.647 2.835 1.625 1.00 0.00 C ATOM 206 O SER A 47 -3.543 3.220 1.230 1.00 0.00 O ATOM 207 CB SER A 47 -4.046 0.633 2.656 1.00 0.00 C ATOM 208 OG SER A 47 -4.284 -0.769 2.658 1.00 0.00 O ATOM 0 H SER A 47 -3.996 1.140 -0.166 1.00 0.00 H new ATOM 0 HA SER A 47 -6.006 1.218 1.982 1.00 0.00 H new ATOM 0 HB2 SER A 47 -3.006 0.828 2.395 1.00 0.00 H new ATOM 0 HB3 SER A 47 -4.204 1.033 3.658 1.00 0.00 H new ATOM 0 HG SER A 47 -3.522 -1.231 2.251 1.00 0.00 H new ATOM 214 N THR A 48 -5.610 3.667 2.014 1.00 0.00 N ATOM 215 CA THR A 48 -5.368 5.095 2.112 1.00 0.00 C ATOM 216 C THR A 48 -4.653 5.378 3.428 1.00 0.00 C ATOM 217 O THR A 48 -5.228 5.254 4.514 1.00 0.00 O ATOM 218 CB THR A 48 -6.678 5.905 2.046 1.00 0.00 C ATOM 219 OG1 THR A 48 -7.583 5.287 1.123 1.00 0.00 O ATOM 220 CG2 THR A 48 -6.404 7.336 1.599 1.00 0.00 C ATOM 0 H THR A 48 -6.555 3.376 2.263 1.00 0.00 H new ATOM 0 HA THR A 48 -4.753 5.401 1.266 1.00 0.00 H new ATOM 0 HB THR A 48 -7.121 5.925 3.042 1.00 0.00 H new ATOM 0 HG1 THR A 48 -7.180 5.273 0.230 1.00 0.00 H new ATOM 0 HG21 THR A 48 -7.342 7.891 1.559 1.00 0.00 H new ATOM 0 HG22 THR A 48 -5.729 7.816 2.308 1.00 0.00 H new ATOM 0 HG23 THR A 48 -5.945 7.327 0.610 1.00 0.00 H new ATOM 228 N VAL A 49 -3.388 5.727 3.311 1.00 0.00 N ATOM 229 CA VAL A 49 -2.501 5.868 4.455 1.00 0.00 C ATOM 230 C VAL A 49 -1.795 7.210 4.404 1.00 0.00 C ATOM 231 O VAL A 49 -1.902 7.933 3.428 1.00 0.00 O ATOM 232 CB VAL A 49 -1.439 4.726 4.515 1.00 0.00 C ATOM 233 CG1 VAL A 49 -2.081 3.395 4.860 1.00 0.00 C ATOM 234 CG2 VAL A 49 -0.673 4.605 3.202 1.00 0.00 C ATOM 0 H VAL A 49 -2.941 5.923 2.415 1.00 0.00 H new ATOM 0 HA VAL A 49 -3.116 5.804 5.352 1.00 0.00 H new ATOM 0 HB VAL A 49 -0.734 4.990 5.303 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -1.315 2.620 4.894 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -2.568 3.467 5.832 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -2.821 3.141 4.101 1.00 0.00 H new ATOM 0 HG21 VAL A 49 0.058 3.800 3.280 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -1.370 4.385 2.393 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -0.159 5.543 2.993 1.00 0.00 H new ATOM 244 N GLN A 50 -1.091 7.542 5.468 1.00 0.00 N ATOM 245 CA GLN A 50 -0.246 8.722 5.491 1.00 0.00 C ATOM 246 C GLN A 50 1.112 8.346 4.909 1.00 0.00 C ATOM 247 O GLN A 50 1.538 7.193 5.055 1.00 0.00 O ATOM 248 CB GLN A 50 -0.081 9.281 6.918 1.00 0.00 C ATOM 249 CG GLN A 50 -1.316 9.983 7.497 1.00 0.00 C ATOM 250 CD GLN A 50 -2.413 9.050 7.983 1.00 0.00 C ATOM 251 OE1 GLN A 50 -2.397 8.608 9.122 1.00 0.00 O ATOM 252 NE2 GLN A 50 -3.380 8.756 7.127 1.00 0.00 N ATOM 0 H GLN A 50 -1.087 7.006 6.336 1.00 0.00 H new ATOM 0 HA GLN A 50 -0.714 9.507 4.896 1.00 0.00 H new ATOM 0 HB2 GLN A 50 0.194 8.461 7.581 1.00 0.00 H new ATOM 0 HB3 GLN A 50 0.751 9.986 6.920 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -1.001 10.614 8.328 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -1.731 10.643 6.735 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -3.361 9.143 6.184 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -4.144 8.142 7.411 1.00 0.00 H new ATOM 261 N PHE A 51 1.768 9.297 4.229 1.00 0.00 N ATOM 262 CA PHE A 51 3.072 9.033 3.611 1.00 0.00 C ATOM 263 C PHE A 51 4.132 8.779 4.679 1.00 0.00 C ATOM 264 O PHE A 51 4.446 9.651 5.491 1.00 0.00 O ATOM 265 CB PHE A 51 3.527 10.177 2.685 1.00 0.00 C ATOM 266 CG PHE A 51 4.861 9.905 2.023 1.00 0.00 C ATOM 267 CD1 PHE A 51 4.950 9.017 0.970 1.00 0.00 C ATOM 268 CD2 PHE A 51 6.027 10.505 2.485 1.00 0.00 C ATOM 269 CE1 PHE A 51 6.166 8.734 0.385 1.00 0.00 C ATOM 270 CE2 PHE A 51 7.245 10.221 1.907 1.00 0.00 C ATOM 271 CZ PHE A 51 7.316 9.334 0.856 1.00 0.00 C ATOM 0 H PHE A 51 1.420 10.246 4.095 1.00 0.00 H new ATOM 0 HA PHE A 51 2.953 8.140 2.997 1.00 0.00 H new ATOM 0 HB2 PHE A 51 2.772 10.337 1.916 1.00 0.00 H new ATOM 0 HB3 PHE A 51 3.595 11.099 3.262 1.00 0.00 H new ATOM 0 HD1 PHE A 51 4.056 8.538 0.600 1.00 0.00 H new ATOM 0 HD2 PHE A 51 5.977 11.203 3.308 1.00 0.00 H new ATOM 0 HE1 PHE A 51 6.219 8.042 -0.443 1.00 0.00 H new ATOM 0 HE2 PHE A 51 8.143 10.693 2.278 1.00 0.00 H new ATOM 0 HZ PHE A 51 8.269 9.108 0.401 1.00 0.00 H new ATOM 281 N HIS A 52 4.672 7.574 4.642 1.00 0.00 N ATOM 282 CA HIS A 52 5.666 7.135 5.592 1.00 0.00 C ATOM 283 C HIS A 52 7.018 7.053 4.885 1.00 0.00 C ATOM 284 O HIS A 52 7.130 6.442 3.819 1.00 0.00 O ATOM 285 CB HIS A 52 5.243 5.770 6.175 1.00 0.00 C ATOM 286 CG HIS A 52 5.901 5.395 7.468 1.00 0.00 C ATOM 287 ND1 HIS A 52 6.294 4.109 7.755 1.00 0.00 N ATOM 288 CD2 HIS A 52 6.180 6.127 8.569 1.00 0.00 C ATOM 289 CE1 HIS A 52 6.787 4.063 8.975 1.00 0.00 C ATOM 290 NE2 HIS A 52 6.733 5.276 9.488 1.00 0.00 N ATOM 0 H HIS A 52 4.428 6.871 3.945 1.00 0.00 H new ATOM 0 HA HIS A 52 5.753 7.840 6.419 1.00 0.00 H new ATOM 0 HB2 HIS A 52 4.163 5.776 6.324 1.00 0.00 H new ATOM 0 HB3 HIS A 52 5.459 4.996 5.438 1.00 0.00 H new ATOM 0 HD1 HIS A 52 6.216 3.314 7.121 1.00 0.00 H new ATOM 0 HD2 HIS A 52 6.001 7.184 8.699 1.00 0.00 H new ATOM 0 HE1 HIS A 52 7.170 3.183 9.470 1.00 0.00 H new ATOM 299 N ILE A 53 8.028 7.698 5.482 1.00 0.00 N ATOM 300 CA ILE A 53 9.412 7.712 4.958 1.00 0.00 C ATOM 301 C ILE A 53 10.012 6.292 4.955 1.00 0.00 C ATOM 302 O ILE A 53 10.735 5.905 4.032 1.00 0.00 O ATOM 303 CB ILE A 53 10.316 8.723 5.775 1.00 0.00 C ATOM 304 CG1 ILE A 53 10.139 10.173 5.279 1.00 0.00 C ATOM 305 CG2 ILE A 53 11.807 8.366 5.754 1.00 0.00 C ATOM 306 CD1 ILE A 53 8.840 10.850 5.676 1.00 0.00 C ATOM 0 H ILE A 53 7.914 8.229 6.346 1.00 0.00 H new ATOM 0 HA ILE A 53 9.382 8.059 3.925 1.00 0.00 H new ATOM 0 HB ILE A 53 9.969 8.640 6.805 1.00 0.00 H new ATOM 0 HG12 ILE A 53 10.969 10.771 5.656 1.00 0.00 H new ATOM 0 HG13 ILE A 53 10.212 10.177 4.191 1.00 0.00 H new ATOM 0 HG21 ILE A 53 12.365 9.101 6.333 1.00 0.00 H new ATOM 0 HG22 ILE A 53 11.950 7.377 6.188 1.00 0.00 H new ATOM 0 HG23 ILE A 53 12.167 8.366 4.725 1.00 0.00 H new ATOM 0 HD11 ILE A 53 8.821 11.864 5.275 1.00 0.00 H new ATOM 0 HD12 ILE A 53 7.998 10.285 5.275 1.00 0.00 H new ATOM 0 HD13 ILE A 53 8.767 10.888 6.763 1.00 0.00 H new ATOM 318 N LEU A 54 9.631 5.508 5.963 1.00 0.00 N ATOM 319 CA LEU A 54 10.113 4.135 6.122 1.00 0.00 C ATOM 320 C LEU A 54 9.251 3.133 5.331 1.00 0.00 C ATOM 321 O LEU A 54 9.364 1.919 5.521 1.00 0.00 O ATOM 322 CB LEU A 54 10.142 3.738 7.616 1.00 0.00 C ATOM 323 CG LEU A 54 11.200 4.414 8.521 1.00 0.00 C ATOM 324 CD1 LEU A 54 12.588 4.356 7.899 1.00 0.00 C ATOM 325 CD2 LEU A 54 10.827 5.849 8.887 1.00 0.00 C ATOM 0 H LEU A 54 8.981 5.805 6.691 1.00 0.00 H new ATOM 0 HA LEU A 54 11.126 4.099 5.721 1.00 0.00 H new ATOM 0 HB2 LEU A 54 9.158 3.946 8.037 1.00 0.00 H new ATOM 0 HB3 LEU A 54 10.292 2.660 7.673 1.00 0.00 H new ATOM 0 HG LEU A 54 11.220 3.842 9.449 1.00 0.00 H new ATOM 0 HD11 LEU A 54 13.305 4.840 8.562 1.00 0.00 H new ATOM 0 HD12 LEU A 54 12.877 3.316 7.750 1.00 0.00 H new ATOM 0 HD13 LEU A 54 12.578 4.871 6.938 1.00 0.00 H new ATOM 0 HD21 LEU A 54 11.603 6.276 9.523 1.00 0.00 H new ATOM 0 HD22 LEU A 54 10.734 6.444 7.978 1.00 0.00 H new ATOM 0 HD23 LEU A 54 9.877 5.853 9.422 1.00 0.00 H new ATOM 337 N GLY A 55 8.393 3.652 4.449 1.00 0.00 N ATOM 338 CA GLY A 55 7.562 2.808 3.618 1.00 0.00 C ATOM 339 C GLY A 55 6.153 2.700 4.140 1.00 0.00 C ATOM 340 O GLY A 55 5.943 2.492 5.335 1.00 0.00 O ATOM 0 H GLY A 55 8.263 4.653 4.299 1.00 0.00 H new ATOM 0 HA2 GLY A 55 7.542 3.208 2.604 1.00 0.00 H new ATOM 0 HA3 GLY A 55 8.003 1.813 3.560 1.00 0.00 H new ATOM 344 N MET A 56 5.186 2.842 3.245 1.00 0.00 N ATOM 345 CA MET A 56 3.777 2.780 3.613 1.00 0.00 C ATOM 346 C MET A 56 3.337 1.331 3.793 1.00 0.00 C ATOM 347 O MET A 56 3.824 0.428 3.106 1.00 0.00 O ATOM 348 CB MET A 56 2.893 3.470 2.562 1.00 0.00 C ATOM 349 CG MET A 56 2.982 4.994 2.546 1.00 0.00 C ATOM 350 SD MET A 56 4.520 5.644 1.859 1.00 0.00 S ATOM 351 CE MET A 56 4.422 5.086 0.162 1.00 0.00 C ATOM 0 H MET A 56 5.352 3.002 2.251 1.00 0.00 H new ATOM 0 HA MET A 56 3.658 3.310 4.558 1.00 0.00 H new ATOM 0 HB2 MET A 56 3.166 3.094 1.576 1.00 0.00 H new ATOM 0 HB3 MET A 56 1.856 3.183 2.736 1.00 0.00 H new ATOM 0 HG2 MET A 56 2.145 5.389 1.969 1.00 0.00 H new ATOM 0 HG3 MET A 56 2.869 5.363 3.565 1.00 0.00 H new ATOM 0 HE1 MET A 56 5.088 5.687 -0.458 1.00 0.00 H new ATOM 0 HE2 MET A 56 4.720 4.039 0.105 1.00 0.00 H new ATOM 0 HE3 MET A 56 3.398 5.192 -0.197 1.00 0.00 H new ATOM 361 N LYS A 57 2.417 1.119 4.723 1.00 0.00 N ATOM 362 CA LYS A 57 2.002 -0.221 5.087 1.00 0.00 C ATOM 363 C LYS A 57 0.568 -0.488 4.647 1.00 0.00 C ATOM 364 O LYS A 57 -0.342 0.301 4.918 1.00 0.00 O ATOM 365 CB LYS A 57 2.177 -0.423 6.604 1.00 0.00 C ATOM 366 CG LYS A 57 2.057 -1.871 7.074 1.00 0.00 C ATOM 367 CD LYS A 57 3.016 -2.807 6.338 1.00 0.00 C ATOM 368 CE LYS A 57 4.488 -2.481 6.575 1.00 0.00 C ATOM 369 NZ LYS A 57 4.915 -2.796 7.962 1.00 0.00 N ATOM 0 H LYS A 57 1.945 1.862 5.238 1.00 0.00 H new ATOM 0 HA LYS A 57 2.633 -0.942 4.568 1.00 0.00 H new ATOM 0 HB2 LYS A 57 3.155 -0.040 6.897 1.00 0.00 H new ATOM 0 HB3 LYS A 57 1.431 0.177 7.125 1.00 0.00 H new ATOM 0 HG2 LYS A 57 2.257 -1.920 8.144 1.00 0.00 H new ATOM 0 HG3 LYS A 57 1.033 -2.214 6.925 1.00 0.00 H new ATOM 0 HD2 LYS A 57 2.824 -3.832 6.654 1.00 0.00 H new ATOM 0 HD3 LYS A 57 2.809 -2.759 5.269 1.00 0.00 H new ATOM 0 HE2 LYS A 57 5.101 -3.044 5.871 1.00 0.00 H new ATOM 0 HE3 LYS A 57 4.661 -1.424 6.374 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 5.921 -2.559 8.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 4.349 -2.240 8.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 4.775 -3.810 8.147 1.00 0.00 H new ATOM 383 N CYS A 58 0.401 -1.598 3.924 1.00 0.00 N ATOM 384 CA CYS A 58 -0.915 -2.104 3.543 1.00 0.00 C ATOM 385 C CYS A 58 -1.675 -2.530 4.796 1.00 0.00 C ATOM 386 O CYS A 58 -1.193 -3.352 5.564 1.00 0.00 O ATOM 387 CB CYS A 58 -0.751 -3.279 2.570 1.00 0.00 C ATOM 388 SG CYS A 58 -2.268 -4.221 2.167 1.00 0.00 S ATOM 0 H CYS A 58 1.176 -2.170 3.587 1.00 0.00 H new ATOM 0 HA CYS A 58 -1.486 -1.322 3.042 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -0.330 -2.896 1.640 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -0.021 -3.971 2.990 1.00 0.00 H new ATOM 393 N LYS A 59 -2.864 -1.963 4.983 1.00 0.00 N ATOM 394 CA LYS A 59 -3.666 -2.162 6.203 1.00 0.00 C ATOM 395 C LYS A 59 -4.559 -3.404 6.123 1.00 0.00 C ATOM 396 O LYS A 59 -5.456 -3.595 6.946 1.00 0.00 O ATOM 397 CB LYS A 59 -4.533 -0.919 6.449 1.00 0.00 C ATOM 398 CG LYS A 59 -3.741 0.360 6.678 1.00 0.00 C ATOM 399 CD LYS A 59 -2.945 0.298 7.966 1.00 0.00 C ATOM 400 CE LYS A 59 -2.062 1.517 8.138 1.00 0.00 C ATOM 401 NZ LYS A 59 -1.347 1.493 9.434 1.00 0.00 N ATOM 0 H LYS A 59 -3.305 -1.351 4.297 1.00 0.00 H new ATOM 0 HA LYS A 59 -2.973 -2.316 7.030 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -5.193 -0.776 5.594 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -5.169 -1.099 7.316 1.00 0.00 H new ATOM 0 HG2 LYS A 59 -3.065 0.526 5.839 1.00 0.00 H new ATOM 0 HG3 LYS A 59 -4.422 1.210 6.711 1.00 0.00 H new ATOM 0 HD2 LYS A 59 -3.628 0.221 8.812 1.00 0.00 H new ATOM 0 HD3 LYS A 59 -2.329 -0.601 7.970 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -1.339 1.561 7.324 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -2.670 2.419 8.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -0.752 2.342 9.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 -2.038 1.476 10.211 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 -0.748 0.644 9.484 1.00 0.00 H new ATOM 415 N ILE A 60 -4.293 -4.253 5.141 1.00 0.00 N ATOM 416 CA ILE A 60 -5.104 -5.434 4.903 1.00 0.00 C ATOM 417 C ILE A 60 -4.286 -6.712 5.147 1.00 0.00 C ATOM 418 O ILE A 60 -4.774 -7.646 5.776 1.00 0.00 O ATOM 419 CB ILE A 60 -5.700 -5.425 3.459 1.00 0.00 C ATOM 420 CG1 ILE A 60 -6.301 -4.040 3.129 1.00 0.00 C ATOM 421 CG2 ILE A 60 -6.779 -6.496 3.326 1.00 0.00 C ATOM 422 CD1 ILE A 60 -6.720 -3.854 1.684 1.00 0.00 C ATOM 0 H ILE A 60 -3.514 -4.142 4.492 1.00 0.00 H new ATOM 0 HA ILE A 60 -5.935 -5.419 5.608 1.00 0.00 H new ATOM 0 HB ILE A 60 -4.895 -5.638 2.756 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -7.169 -3.875 3.768 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -5.569 -3.273 3.381 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -7.186 -6.479 2.315 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -6.346 -7.476 3.526 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -7.577 -6.299 4.042 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -7.129 -2.853 1.550 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -5.854 -3.982 1.035 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -7.479 -4.593 1.427 1.00 0.00 H new ATOM 434 N CYS A 61 -3.033 -6.749 4.682 1.00 0.00 N ATOM 435 CA CYS A 61 -2.212 -7.954 4.856 1.00 0.00 C ATOM 436 C CYS A 61 -0.874 -7.647 5.525 1.00 0.00 C ATOM 437 O CYS A 61 -0.102 -8.567 5.795 1.00 0.00 O ATOM 438 CB CYS A 61 -1.965 -8.642 3.514 1.00 0.00 C ATOM 439 SG CYS A 61 -0.840 -7.736 2.408 1.00 0.00 S ATOM 0 H CYS A 61 -2.573 -5.980 4.194 1.00 0.00 H new ATOM 0 HA CYS A 61 -2.772 -8.623 5.510 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -1.555 -9.635 3.698 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -2.920 -8.781 3.008 1.00 0.00 H new ATOM 444 N GLU A 62 -0.630 -6.344 5.788 1.00 0.00 N ATOM 445 CA GLU A 62 0.598 -5.837 6.434 1.00 0.00 C ATOM 446 C GLU A 62 1.873 -6.187 5.655 1.00 0.00 C ATOM 447 O GLU A 62 2.816 -6.776 6.200 1.00 0.00 O ATOM 448 CB GLU A 62 0.700 -6.285 7.910 1.00 0.00 C ATOM 449 CG GLU A 62 -0.202 -5.524 8.887 1.00 0.00 C ATOM 450 CD GLU A 62 -1.682 -5.805 8.718 1.00 0.00 C ATOM 451 OE1 GLU A 62 -2.181 -6.754 9.343 1.00 0.00 O ATOM 452 OE2 GLU A 62 -2.351 -5.082 7.952 1.00 0.00 O ATOM 0 H GLU A 62 -1.292 -5.605 5.553 1.00 0.00 H new ATOM 0 HA GLU A 62 0.515 -4.750 6.422 1.00 0.00 H new ATOM 0 HB2 GLU A 62 0.458 -7.346 7.968 1.00 0.00 H new ATOM 0 HB3 GLU A 62 1.735 -6.176 8.235 1.00 0.00 H new ATOM 0 HG2 GLU A 62 0.090 -5.778 9.906 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -0.031 -4.455 8.764 1.00 0.00 H new ATOM 459 N SER A 63 1.894 -5.813 4.380 1.00 0.00 N ATOM 460 CA SER A 63 3.066 -6.021 3.550 1.00 0.00 C ATOM 461 C SER A 63 3.651 -4.690 3.089 1.00 0.00 C ATOM 462 O SER A 63 2.945 -3.672 3.022 1.00 0.00 O ATOM 463 CB SER A 63 2.727 -6.890 2.337 1.00 0.00 C ATOM 464 OG SER A 63 1.803 -6.243 1.482 1.00 0.00 O ATOM 0 H SER A 63 1.112 -5.365 3.903 1.00 0.00 H new ATOM 0 HA SER A 63 3.811 -6.538 4.154 1.00 0.00 H new ATOM 0 HB2 SER A 63 3.638 -7.118 1.785 1.00 0.00 H new ATOM 0 HB3 SER A 63 2.311 -7.840 2.673 1.00 0.00 H new ATOM 0 HG SER A 63 0.902 -6.588 1.653 1.00 0.00 H new ATOM 470 N TYR A 64 4.945 -4.716 2.792 1.00 0.00 N ATOM 471 CA TYR A 64 5.656 -3.583 2.198 1.00 0.00 C ATOM 472 C TYR A 64 5.581 -3.662 0.664 1.00 0.00 C ATOM 473 O TYR A 64 5.876 -2.688 -0.038 1.00 0.00 O ATOM 474 CB TYR A 64 7.121 -3.584 2.699 1.00 0.00 C ATOM 475 CG TYR A 64 7.990 -2.457 2.164 1.00 0.00 C ATOM 476 CD1 TYR A 64 7.789 -1.142 2.562 1.00 0.00 C ATOM 477 CD2 TYR A 64 8.996 -2.714 1.240 1.00 0.00 C ATOM 478 CE1 TYR A 64 8.570 -0.120 2.060 1.00 0.00 C ATOM 479 CE2 TYR A 64 9.782 -1.697 0.737 1.00 0.00 C ATOM 480 CZ TYR A 64 9.560 -0.398 1.146 1.00 0.00 C ATOM 481 OH TYR A 64 10.334 0.623 0.643 1.00 0.00 O ATOM 0 H TYR A 64 5.538 -5.529 2.957 1.00 0.00 H new ATOM 0 HA TYR A 64 5.189 -2.646 2.502 1.00 0.00 H new ATOM 0 HB2 TYR A 64 7.116 -3.531 3.788 1.00 0.00 H new ATOM 0 HB3 TYR A 64 7.580 -4.535 2.428 1.00 0.00 H new ATOM 0 HD1 TYR A 64 7.010 -0.915 3.275 1.00 0.00 H new ATOM 0 HD2 TYR A 64 9.166 -3.728 0.910 1.00 0.00 H new ATOM 0 HE1 TYR A 64 8.404 0.897 2.385 1.00 0.00 H new ATOM 0 HE2 TYR A 64 10.566 -1.917 0.028 1.00 0.00 H new ATOM 0 HH TYR A 64 10.987 0.257 0.010 1.00 0.00 H new ATOM 491 N ASN A 65 5.165 -4.835 0.163 1.00 0.00 N ATOM 492 CA ASN A 65 5.028 -5.108 -1.272 1.00 0.00 C ATOM 493 C ASN A 65 3.797 -4.386 -1.847 1.00 0.00 C ATOM 494 O ASN A 65 2.704 -4.955 -1.986 1.00 0.00 O ATOM 495 CB ASN A 65 4.930 -6.627 -1.488 1.00 0.00 C ATOM 496 CG ASN A 65 5.023 -7.057 -2.942 1.00 0.00 C ATOM 497 OD1 ASN A 65 5.765 -6.489 -3.742 1.00 0.00 O ATOM 498 ND2 ASN A 65 4.247 -8.069 -3.290 1.00 0.00 N ATOM 0 H ASN A 65 4.912 -5.629 0.752 1.00 0.00 H new ATOM 0 HA ASN A 65 5.904 -4.730 -1.799 1.00 0.00 H new ATOM 0 HB2 ASN A 65 5.726 -7.115 -0.925 1.00 0.00 H new ATOM 0 HB3 ASN A 65 3.985 -6.981 -1.076 1.00 0.00 H new ATOM 0 HD21 ASN A 65 4.249 -8.406 -4.253 1.00 0.00 H new ATOM 0 HD22 ASN A 65 3.646 -8.513 -2.596 1.00 0.00 H new ATOM 505 N THR A 66 3.995 -3.104 -2.122 1.00 0.00 N ATOM 506 CA THR A 66 2.951 -2.200 -2.567 1.00 0.00 C ATOM 507 C THR A 66 3.526 -1.189 -3.550 1.00 0.00 C ATOM 508 O THR A 66 4.710 -0.853 -3.496 1.00 0.00 O ATOM 509 CB THR A 66 2.308 -1.408 -1.389 1.00 0.00 C ATOM 510 OG1 THR A 66 3.319 -0.922 -0.495 1.00 0.00 O ATOM 511 CG2 THR A 66 1.300 -2.237 -0.607 1.00 0.00 C ATOM 0 H THR A 66 4.908 -2.657 -2.039 1.00 0.00 H new ATOM 0 HA THR A 66 2.183 -2.816 -3.035 1.00 0.00 H new ATOM 0 HB THR A 66 1.774 -0.570 -1.837 1.00 0.00 H new ATOM 0 HG1 THR A 66 2.897 -0.426 0.237 1.00 0.00 H new ATOM 0 HG21 THR A 66 0.884 -1.636 0.201 1.00 0.00 H new ATOM 0 HG22 THR A 66 0.498 -2.557 -1.272 1.00 0.00 H new ATOM 0 HG23 THR A 66 1.796 -3.113 -0.189 1.00 0.00 H new ATOM 519 N ALA A 67 2.682 -0.732 -4.443 1.00 0.00 N ATOM 520 CA ALA A 67 2.974 0.397 -5.304 1.00 0.00 C ATOM 521 C ALA A 67 2.086 1.549 -4.865 1.00 0.00 C ATOM 522 O ALA A 67 1.290 1.382 -3.950 1.00 0.00 O ATOM 523 CB ALA A 67 2.722 0.028 -6.765 1.00 0.00 C ATOM 0 H ALA A 67 1.759 -1.137 -4.597 1.00 0.00 H new ATOM 0 HA ALA A 67 4.022 0.686 -5.223 1.00 0.00 H new ATOM 0 HB1 ALA A 67 2.945 0.885 -7.400 1.00 0.00 H new ATOM 0 HB2 ALA A 67 3.363 -0.808 -7.045 1.00 0.00 H new ATOM 0 HB3 ALA A 67 1.678 -0.257 -6.893 1.00 0.00 H new ATOM 529 N GLN A 68 2.211 2.708 -5.485 1.00 0.00 N ATOM 530 CA GLN A 68 1.287 3.795 -5.217 1.00 0.00 C ATOM 531 C GLN A 68 0.096 3.660 -6.164 1.00 0.00 C ATOM 532 O GLN A 68 0.277 3.402 -7.357 1.00 0.00 O ATOM 533 CB GLN A 68 1.988 5.151 -5.376 1.00 0.00 C ATOM 534 CG GLN A 68 1.156 6.345 -4.912 1.00 0.00 C ATOM 535 CD GLN A 68 1.878 7.669 -5.077 1.00 0.00 C ATOM 536 OE1 GLN A 68 2.719 7.836 -5.961 1.00 0.00 O ATOM 537 NE2 GLN A 68 1.535 8.631 -4.243 1.00 0.00 N ATOM 0 H GLN A 68 2.936 2.920 -6.171 1.00 0.00 H new ATOM 0 HA GLN A 68 0.932 3.742 -4.188 1.00 0.00 H new ATOM 0 HB2 GLN A 68 2.922 5.133 -4.814 1.00 0.00 H new ATOM 0 HB3 GLN A 68 2.250 5.291 -6.425 1.00 0.00 H new ATOM 0 HG2 GLN A 68 0.224 6.373 -5.476 1.00 0.00 H new ATOM 0 HG3 GLN A 68 0.890 6.210 -3.864 1.00 0.00 H new ATOM 0 HE21 GLN A 68 0.834 8.456 -3.523 1.00 0.00 H new ATOM 0 HE22 GLN A 68 1.970 9.550 -4.318 1.00 0.00 H new ATOM 546 N ALA A 69 -1.109 3.788 -5.619 1.00 0.00 N ATOM 547 CA ALA A 69 -2.335 3.669 -6.397 1.00 0.00 C ATOM 548 C ALA A 69 -2.619 4.953 -7.169 1.00 0.00 C ATOM 549 O ALA A 69 -3.138 5.929 -6.620 1.00 0.00 O ATOM 550 CB ALA A 69 -3.513 3.308 -5.498 1.00 0.00 C ATOM 0 H ALA A 69 -1.262 3.977 -4.628 1.00 0.00 H new ATOM 0 HA ALA A 69 -2.198 2.865 -7.120 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -4.418 3.224 -6.100 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -3.316 2.356 -5.005 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -3.648 4.085 -4.746 1.00 0.00 H new ATOM 556 N GLY A 70 -2.233 4.941 -8.435 1.00 0.00 N ATOM 557 CA GLY A 70 -2.524 6.038 -9.335 1.00 0.00 C ATOM 558 C GLY A 70 -3.737 5.739 -10.180 1.00 0.00 C ATOM 559 O GLY A 70 -4.482 6.642 -10.561 1.00 0.00 O ATOM 0 H GLY A 70 -1.713 4.175 -8.862 1.00 0.00 H new ATOM 0 HA2 GLY A 70 -2.693 6.949 -8.761 1.00 0.00 H new ATOM 0 HA3 GLY A 70 -1.664 6.222 -9.979 1.00 0.00 H new ATOM 563 N GLY A 71 -3.932 4.454 -10.454 1.00 0.00 N ATOM 564 CA GLY A 71 -5.090 3.988 -11.172 1.00 0.00 C ATOM 565 C GLY A 71 -5.393 2.559 -10.801 1.00 0.00 C ATOM 566 O GLY A 71 -5.954 2.292 -9.740 1.00 0.00 O ATOM 0 H GLY A 71 -3.286 3.714 -10.180 1.00 0.00 H new ATOM 0 HA2 GLY A 71 -5.948 4.620 -10.943 1.00 0.00 H new ATOM 0 HA3 GLY A 71 -4.916 4.064 -12.245 1.00 0.00 H new ATOM 570 N ARG A 72 -4.984 1.641 -11.667 1.00 0.00 N ATOM 571 CA ARG A 72 -5.171 0.213 -11.441 1.00 0.00 C ATOM 572 C ARG A 72 -3.816 -0.475 -11.450 1.00 0.00 C ATOM 573 O ARG A 72 -2.976 -0.191 -12.312 1.00 0.00 O ATOM 574 CB ARG A 72 -6.086 -0.435 -12.512 1.00 0.00 C ATOM 575 CG ARG A 72 -7.545 0.028 -12.491 1.00 0.00 C ATOM 576 CD ARG A 72 -7.761 1.334 -13.259 1.00 0.00 C ATOM 577 NE ARG A 72 -9.093 1.904 -13.038 1.00 0.00 N ATOM 578 CZ ARG A 72 -9.405 3.194 -13.211 1.00 0.00 C ATOM 579 NH1 ARG A 72 -8.492 4.070 -13.610 1.00 0.00 N ATOM 580 NH2 ARG A 72 -10.639 3.608 -12.978 1.00 0.00 N ATOM 0 H ARG A 72 -4.514 1.864 -12.544 1.00 0.00 H new ATOM 0 HA ARG A 72 -5.659 0.089 -10.474 1.00 0.00 H new ATOM 0 HB2 ARG A 72 -5.669 -0.225 -13.497 1.00 0.00 H new ATOM 0 HB3 ARG A 72 -6.063 -1.517 -12.380 1.00 0.00 H new ATOM 0 HG2 ARG A 72 -8.175 -0.750 -12.921 1.00 0.00 H new ATOM 0 HG3 ARG A 72 -7.865 0.162 -11.458 1.00 0.00 H new ATOM 0 HD2 ARG A 72 -7.005 2.059 -12.956 1.00 0.00 H new ATOM 0 HD3 ARG A 72 -7.620 1.152 -14.324 1.00 0.00 H new ATOM 0 HE ARG A 72 -9.834 1.274 -12.731 1.00 0.00 H new ATOM 0 HH11 ARG A 72 -7.536 3.764 -13.790 1.00 0.00 H new ATOM 0 HH12 ARG A 72 -8.746 5.050 -13.737 1.00 0.00 H new ATOM 0 HH21 ARG A 72 -11.349 2.945 -12.668 1.00 0.00 H new ATOM 0 HH22 ARG A 72 -10.881 4.590 -13.109 1.00 0.00 H new ATOM 594 N ARG A 73 -3.606 -1.366 -10.487 1.00 0.00 N ATOM 595 CA ARG A 73 -2.364 -2.126 -10.397 1.00 0.00 C ATOM 596 C ARG A 73 -2.507 -3.411 -11.211 1.00 0.00 C ATOM 597 O ARG A 73 -2.886 -4.465 -10.692 1.00 0.00 O ATOM 598 CB ARG A 73 -2.019 -2.432 -8.931 1.00 0.00 C ATOM 599 CG ARG A 73 -0.525 -2.554 -8.622 1.00 0.00 C ATOM 600 CD ARG A 73 0.106 -3.833 -9.162 1.00 0.00 C ATOM 601 NE ARG A 73 1.534 -3.895 -8.870 1.00 0.00 N ATOM 602 CZ ARG A 73 2.448 -4.493 -9.638 1.00 0.00 C ATOM 603 NH1 ARG A 73 2.101 -5.117 -10.758 1.00 0.00 N ATOM 604 NH2 ARG A 73 3.717 -4.478 -9.267 1.00 0.00 N ATOM 0 H ARG A 73 -4.283 -1.580 -9.755 1.00 0.00 H new ATOM 0 HA ARG A 73 -1.544 -1.535 -10.806 1.00 0.00 H new ATOM 0 HB2 ARG A 73 -2.440 -1.646 -8.304 1.00 0.00 H new ATOM 0 HB3 ARG A 73 -2.509 -3.363 -8.646 1.00 0.00 H new ATOM 0 HG2 ARG A 73 -0.004 -1.695 -9.044 1.00 0.00 H new ATOM 0 HG3 ARG A 73 -0.381 -2.515 -7.542 1.00 0.00 H new ATOM 0 HD2 ARG A 73 -0.393 -4.698 -8.724 1.00 0.00 H new ATOM 0 HD3 ARG A 73 -0.048 -3.888 -10.240 1.00 0.00 H new ATOM 0 HE ARG A 73 1.859 -3.447 -8.013 1.00 0.00 H new ATOM 0 HH11 ARG A 73 1.122 -5.145 -11.044 1.00 0.00 H new ATOM 0 HH12 ARG A 73 2.813 -5.568 -11.332 1.00 0.00 H new ATOM 0 HH21 ARG A 73 3.990 -4.013 -8.401 1.00 0.00 H new ATOM 0 HH22 ARG A 73 4.423 -4.932 -9.846 1.00 0.00 H new ATOM 618 N ILE A 74 -2.250 -3.281 -12.501 1.00 0.00 N ATOM 619 CA ILE A 74 -2.305 -4.395 -13.436 1.00 0.00 C ATOM 620 C ILE A 74 -1.015 -4.464 -14.240 1.00 0.00 C ATOM 621 O ILE A 74 -0.281 -3.476 -14.339 1.00 0.00 O ATOM 622 CB ILE A 74 -3.518 -4.311 -14.411 1.00 0.00 C ATOM 623 CG1 ILE A 74 -3.606 -2.918 -15.070 1.00 0.00 C ATOM 624 CG2 ILE A 74 -4.814 -4.668 -13.685 1.00 0.00 C ATOM 625 CD1 ILE A 74 -4.608 -2.832 -16.204 1.00 0.00 C ATOM 0 H ILE A 74 -1.995 -2.393 -12.934 1.00 0.00 H new ATOM 0 HA ILE A 74 -2.430 -5.298 -12.839 1.00 0.00 H new ATOM 0 HB ILE A 74 -3.368 -5.039 -15.208 1.00 0.00 H new ATOM 0 HG12 ILE A 74 -3.871 -2.184 -14.309 1.00 0.00 H new ATOM 0 HG13 ILE A 74 -2.621 -2.644 -15.448 1.00 0.00 H new ATOM 0 HG21 ILE A 74 -5.650 -4.604 -14.381 1.00 0.00 H new ATOM 0 HG22 ILE A 74 -4.744 -5.683 -13.294 1.00 0.00 H new ATOM 0 HG23 ILE A 74 -4.973 -3.972 -12.861 1.00 0.00 H new ATOM 0 HD11 ILE A 74 -4.609 -1.822 -16.613 1.00 0.00 H new ATOM 0 HD12 ILE A 74 -4.334 -3.540 -16.986 1.00 0.00 H new ATOM 0 HD13 ILE A 74 -5.603 -3.073 -15.829 1.00 0.00 H new ATOM 637 N SER A 75 -0.731 -5.633 -14.787 1.00 0.00 N ATOM 638 CA SER A 75 0.441 -5.823 -15.623 1.00 0.00 C ATOM 639 C SER A 75 0.010 -6.106 -17.063 1.00 0.00 C ATOM 640 O SER A 75 0.371 -7.129 -17.655 1.00 0.00 O ATOM 641 CB SER A 75 1.308 -6.962 -15.071 1.00 0.00 C ATOM 642 OG SER A 75 1.656 -6.722 -13.718 1.00 0.00 O ATOM 0 H SER A 75 -1.301 -6.470 -14.666 1.00 0.00 H new ATOM 0 HA SER A 75 1.040 -4.912 -15.616 1.00 0.00 H new ATOM 0 HB2 SER A 75 0.769 -7.906 -15.150 1.00 0.00 H new ATOM 0 HB3 SER A 75 2.212 -7.060 -15.672 1.00 0.00 H new ATOM 0 HG SER A 75 2.207 -7.461 -13.386 1.00 0.00 H new ATOM 648 N LEU A 76 -0.779 -5.193 -17.618 1.00 0.00 N ATOM 649 CA LEU A 76 -1.259 -5.321 -18.979 1.00 0.00 C ATOM 650 C LEU A 76 -0.231 -4.700 -19.907 1.00 0.00 C ATOM 651 O LEU A 76 -0.142 -3.478 -20.039 1.00 0.00 O ATOM 652 CB LEU A 76 -2.645 -4.665 -19.139 1.00 0.00 C ATOM 653 CG LEU A 76 -3.466 -5.084 -20.377 1.00 0.00 C ATOM 654 CD1 LEU A 76 -4.945 -4.902 -20.094 1.00 0.00 C ATOM 655 CD2 LEU A 76 -3.085 -4.289 -21.628 1.00 0.00 C ATOM 0 H LEU A 76 -1.099 -4.352 -17.138 1.00 0.00 H new ATOM 0 HA LEU A 76 -1.384 -6.373 -19.235 1.00 0.00 H new ATOM 0 HB2 LEU A 76 -3.233 -4.888 -18.248 1.00 0.00 H new ATOM 0 HB3 LEU A 76 -2.509 -3.584 -19.169 1.00 0.00 H new ATOM 0 HG LEU A 76 -3.242 -6.132 -20.574 1.00 0.00 H new ATOM 0 HD11 LEU A 76 -5.522 -5.199 -20.970 1.00 0.00 H new ATOM 0 HD12 LEU A 76 -5.232 -5.521 -19.244 1.00 0.00 H new ATOM 0 HD13 LEU A 76 -5.145 -3.855 -19.865 1.00 0.00 H new ATOM 0 HD21 LEU A 76 -3.692 -4.623 -22.470 1.00 0.00 H new ATOM 0 HD22 LEU A 76 -3.261 -3.228 -21.452 1.00 0.00 H new ATOM 0 HD23 LEU A 76 -2.031 -4.450 -21.854 1.00 0.00 H new ATOM 667 N ASP A 77 0.563 -5.557 -20.516 1.00 0.00 N ATOM 668 CA ASP A 77 1.609 -5.124 -21.420 1.00 0.00 C ATOM 669 C ASP A 77 1.143 -5.242 -22.853 1.00 0.00 C ATOM 670 O ASP A 77 1.050 -6.344 -23.404 1.00 0.00 O ATOM 671 CB ASP A 77 2.891 -5.929 -21.200 1.00 0.00 C ATOM 672 CG ASP A 77 3.595 -5.533 -19.930 1.00 0.00 C ATOM 673 OD1 ASP A 77 4.283 -4.496 -19.928 1.00 0.00 O ATOM 674 OD2 ASP A 77 3.448 -6.246 -18.923 1.00 0.00 O ATOM 0 H ASP A 77 0.502 -6.568 -20.399 1.00 0.00 H new ATOM 0 HA ASP A 77 1.832 -4.078 -21.211 1.00 0.00 H new ATOM 0 HB2 ASP A 77 2.650 -6.991 -21.165 1.00 0.00 H new ATOM 0 HB3 ASP A 77 3.561 -5.782 -22.047 1.00 0.00 H new ATOM 679 N GLN A 78 0.806 -4.099 -23.428 1.00 0.00 N ATOM 680 CA GLN A 78 0.362 -4.032 -24.807 1.00 0.00 C ATOM 681 C GLN A 78 1.435 -3.384 -25.677 1.00 0.00 C ATOM 682 O GLN A 78 1.887 -3.972 -26.658 1.00 0.00 O ATOM 683 CB GLN A 78 -0.968 -3.256 -24.901 1.00 0.00 C ATOM 684 CG GLN A 78 -1.584 -3.194 -26.299 1.00 0.00 C ATOM 685 CD GLN A 78 -2.005 -4.555 -26.820 1.00 0.00 C ATOM 686 OE1 GLN A 78 -3.119 -5.000 -26.576 1.00 0.00 O ATOM 687 NE2 GLN A 78 -1.122 -5.216 -27.551 1.00 0.00 N ATOM 0 H GLN A 78 0.833 -3.197 -22.953 1.00 0.00 H new ATOM 0 HA GLN A 78 0.193 -5.044 -25.174 1.00 0.00 H new ATOM 0 HB2 GLN A 78 -1.688 -3.716 -24.224 1.00 0.00 H new ATOM 0 HB3 GLN A 78 -0.803 -2.238 -24.548 1.00 0.00 H new ATOM 0 HG2 GLN A 78 -2.451 -2.534 -26.279 1.00 0.00 H new ATOM 0 HG3 GLN A 78 -0.864 -2.754 -26.989 1.00 0.00 H new ATOM 0 HE21 GLN A 78 -0.204 -4.810 -27.732 1.00 0.00 H new ATOM 0 HE22 GLN A 78 -1.360 -6.131 -27.934 1.00 0.00 H new ATOM 696 N GLN A 79 1.841 -2.170 -25.314 1.00 0.00 N ATOM 697 CA GLN A 79 2.822 -1.421 -26.089 1.00 0.00 C ATOM 698 C GLN A 79 4.041 -1.117 -25.235 1.00 0.00 C ATOM 699 O GLN A 79 5.039 -1.847 -25.354 1.00 0.00 O ATOM 700 CB GLN A 79 2.219 -0.123 -26.642 1.00 0.00 C ATOM 701 CG GLN A 79 1.090 -0.343 -27.637 1.00 0.00 C ATOM 702 CD GLN A 79 0.511 0.944 -28.160 1.00 0.00 C ATOM 703 OE1 GLN A 79 -0.432 1.485 -27.593 1.00 0.00 O ATOM 704 NE2 GLN A 79 1.075 1.438 -29.245 1.00 0.00 N ATOM 705 OXT GLN A 79 3.986 -0.175 -24.424 1.00 0.00 O ATOM 0 H GLN A 79 1.503 -1.684 -24.484 1.00 0.00 H new ATOM 0 HA GLN A 79 3.127 -2.036 -26.936 1.00 0.00 H new ATOM 0 HB2 GLN A 79 1.846 0.476 -25.811 1.00 0.00 H new ATOM 0 HB3 GLN A 79 3.007 0.456 -27.124 1.00 0.00 H new ATOM 0 HG2 GLN A 79 1.460 -0.935 -28.474 1.00 0.00 H new ATOM 0 HG3 GLN A 79 0.300 -0.924 -27.160 1.00 0.00 H new ATOM 0 HE21 GLN A 79 1.858 0.950 -29.680 1.00 0.00 H new ATOM 0 HE22 GLN A 79 0.728 2.308 -29.649 1.00 0.00 H new TER 714 GLN A 79 HETATM 715 ZN ZN A 80 -1.826 -6.192 0.969 1.00 0.00 ZN