USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=10 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 Single : A 33 ASN : amide:sc= -0.634 K(o=-0.63,f=-1.9) USER MOD Single : A 34 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 35 THR OG1 : rot 26:sc= 0.0409 USER MOD Single : A 41 ASN : amide:sc=-0.00324 K(o=-0.0032,f=-1.3) USER MOD Single : A 44 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 SER OG : rot 110:sc= 0.0352 USER MOD Single : A 48 THR OG1 : rot -27:sc= 0.314 USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=-0.28) USER MOD Single : A 52 HIS : no HE2:sc= -0.061 K(o=-0.061,f=-0.86) USER MOD Single : A 56 MET CE :methyl 171:sc= -0.0474 (180deg=-0.238) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 LYS NZ :NH3+ 139:sc= 0.338 (180deg=-0.57) USER MOD Single : A 63 SER OG : rot 180:sc= 0.0142 USER MOD Single : A 64 TYR OH : rot 180:sc= 0 USER MOD Single : A 65 ASN : amide:sc= -0.071 K(o=-0.071,f=-1.6) USER MOD Single : A 66 THR OG1 : rot -132:sc= 0.0426 USER MOD Single : A 68 GLN : amide:sc= -0.069 K(o=-0.069,f=-0.6) USER MOD Single : A 75 SER OG : rot 180:sc= -0.0951 USER MOD Single : A 78 GLN : amide:sc= 0 K(o=0,f=-0.52) USER MOD Single : A 79 GLN : amide:sc= -0.0184 X(o=-0.018,f=-0.33) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 33 -3.941 13.889 7.564 1.00 0.00 N ATOM 2 CA ASN A 33 -2.536 13.887 7.145 1.00 0.00 C ATOM 3 C ASN A 33 -2.500 13.670 5.625 1.00 0.00 C ATOM 4 O ASN A 33 -3.556 13.448 5.023 1.00 0.00 O ATOM 5 CB ASN A 33 -1.771 12.762 7.880 1.00 0.00 C ATOM 6 CG ASN A 33 -0.258 12.944 7.882 1.00 0.00 C ATOM 7 OD1 ASN A 33 0.445 12.460 6.997 1.00 0.00 O ATOM 8 ND2 ASN A 33 0.254 13.637 8.890 1.00 0.00 N ATOM 0 HA ASN A 33 -2.056 14.833 7.394 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -2.122 12.710 8.911 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -2.012 11.807 7.413 1.00 0.00 H new ATOM 0 HD21 ASN A 33 1.262 13.783 8.949 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -0.360 14.024 9.607 1.00 0.00 H new ATOM 15 N MET A 34 -1.318 13.746 5.002 1.00 0.00 N ATOM 16 CA MET A 34 -1.174 13.410 3.585 1.00 0.00 C ATOM 17 C MET A 34 -1.287 11.894 3.404 1.00 0.00 C ATOM 18 O MET A 34 -0.342 11.140 3.678 1.00 0.00 O ATOM 19 CB MET A 34 0.164 13.912 3.021 1.00 0.00 C ATOM 20 CG MET A 34 0.223 13.876 1.497 1.00 0.00 C ATOM 21 SD MET A 34 1.842 14.301 0.826 1.00 0.00 S ATOM 22 CE MET A 34 2.701 12.736 0.963 1.00 0.00 C ATOM 0 H MET A 34 -0.452 14.036 5.457 1.00 0.00 H new ATOM 0 HA MET A 34 -1.972 13.906 3.033 1.00 0.00 H new ATOM 0 HB2 MET A 34 0.334 14.933 3.361 1.00 0.00 H new ATOM 0 HB3 MET A 34 0.973 13.303 3.424 1.00 0.00 H new ATOM 0 HG2 MET A 34 -0.052 12.878 1.155 1.00 0.00 H new ATOM 0 HG3 MET A 34 -0.519 14.566 1.097 1.00 0.00 H new ATOM 0 HE1 MET A 34 3.718 12.845 0.585 1.00 0.00 H new ATOM 0 HE2 MET A 34 2.733 12.429 2.008 1.00 0.00 H new ATOM 0 HE3 MET A 34 2.176 11.980 0.379 1.00 0.00 H new ATOM 32 N THR A 35 -2.464 11.457 2.980 1.00 0.00 N ATOM 33 CA THR A 35 -2.753 10.045 2.862 1.00 0.00 C ATOM 34 C THR A 35 -2.749 9.613 1.405 1.00 0.00 C ATOM 35 O THR A 35 -3.428 10.203 0.565 1.00 0.00 O ATOM 36 CB THR A 35 -4.100 9.688 3.527 1.00 0.00 C ATOM 37 OG1 THR A 35 -5.144 10.550 3.047 1.00 0.00 O ATOM 38 CG2 THR A 35 -4.001 9.802 5.043 1.00 0.00 C ATOM 0 H THR A 35 -3.235 12.068 2.712 1.00 0.00 H new ATOM 0 HA THR A 35 -1.966 9.503 3.387 1.00 0.00 H new ATOM 0 HB THR A 35 -4.339 8.657 3.265 1.00 0.00 H new ATOM 0 HG1 THR A 35 -4.916 10.872 2.150 1.00 0.00 H new ATOM 0 HG21 THR A 35 -4.961 9.546 5.491 1.00 0.00 H new ATOM 0 HG22 THR A 35 -3.236 9.118 5.410 1.00 0.00 H new ATOM 0 HG23 THR A 35 -3.735 10.824 5.314 1.00 0.00 H new ATOM 46 N VAL A 36 -1.962 8.596 1.119 1.00 0.00 N ATOM 47 CA VAL A 36 -1.787 8.113 -0.236 1.00 0.00 C ATOM 48 C VAL A 36 -2.386 6.713 -0.387 1.00 0.00 C ATOM 49 O VAL A 36 -2.325 5.892 0.536 1.00 0.00 O ATOM 50 CB VAL A 36 -0.286 8.133 -0.662 1.00 0.00 C ATOM 51 CG1 VAL A 36 0.240 9.564 -0.700 1.00 0.00 C ATOM 52 CG2 VAL A 36 0.595 7.290 0.263 1.00 0.00 C ATOM 0 H VAL A 36 -1.426 8.081 1.818 1.00 0.00 H new ATOM 0 HA VAL A 36 -2.321 8.788 -0.905 1.00 0.00 H new ATOM 0 HB VAL A 36 -0.238 7.695 -1.659 1.00 0.00 H new ATOM 0 HG11 VAL A 36 1.288 9.559 -0.999 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -0.339 10.146 -1.417 1.00 0.00 H new ATOM 0 HG13 VAL A 36 0.147 10.012 0.289 1.00 0.00 H new ATOM 0 HG21 VAL A 36 1.630 7.338 -0.077 1.00 0.00 H new ATOM 0 HG22 VAL A 36 0.529 7.677 1.280 1.00 0.00 H new ATOM 0 HG23 VAL A 36 0.255 6.255 0.246 1.00 0.00 H new ATOM 62 N ASP A 37 -3.007 6.468 -1.534 1.00 0.00 N ATOM 63 CA ASP A 37 -3.586 5.166 -1.833 1.00 0.00 C ATOM 64 C ASP A 37 -2.536 4.283 -2.498 1.00 0.00 C ATOM 65 O ASP A 37 -1.962 4.646 -3.522 1.00 0.00 O ATOM 66 CB ASP A 37 -4.823 5.322 -2.724 1.00 0.00 C ATOM 67 CG ASP A 37 -5.584 4.023 -2.913 1.00 0.00 C ATOM 68 OD1 ASP A 37 -6.226 3.567 -1.944 1.00 0.00 O ATOM 69 OD2 ASP A 37 -5.561 3.469 -4.030 1.00 0.00 O ATOM 0 H ASP A 37 -3.122 7.159 -2.276 1.00 0.00 H new ATOM 0 HA ASP A 37 -3.905 4.690 -0.906 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -5.488 6.066 -2.286 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -4.517 5.703 -3.698 1.00 0.00 H new ATOM 74 N ILE A 38 -2.277 3.151 -1.875 1.00 0.00 N ATOM 75 CA ILE A 38 -1.194 2.250 -2.264 1.00 0.00 C ATOM 76 C ILE A 38 -1.742 0.885 -2.653 1.00 0.00 C ATOM 77 O ILE A 38 -2.660 0.399 -2.023 1.00 0.00 O ATOM 78 CB ILE A 38 -0.183 2.076 -1.102 1.00 0.00 C ATOM 79 CG1 ILE A 38 -0.927 1.679 0.190 1.00 0.00 C ATOM 80 CG2 ILE A 38 0.599 3.363 -0.907 1.00 0.00 C ATOM 81 CD1 ILE A 38 -0.067 1.153 1.298 1.00 0.00 C ATOM 0 H ILE A 38 -2.815 2.821 -1.074 1.00 0.00 H new ATOM 0 HA ILE A 38 -0.688 2.693 -3.121 1.00 0.00 H new ATOM 0 HB ILE A 38 0.519 1.279 -1.347 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -1.469 2.550 0.558 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -1.671 0.922 -0.059 1.00 0.00 H new ATOM 0 HG21 ILE A 38 1.309 3.237 -0.089 1.00 0.00 H new ATOM 0 HG22 ILE A 38 1.139 3.603 -1.823 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -0.089 4.174 -0.669 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -0.691 0.905 2.157 1.00 0.00 H new ATOM 0 HD12 ILE A 38 0.456 0.259 0.959 1.00 0.00 H new ATOM 0 HD13 ILE A 38 0.661 1.912 1.585 1.00 0.00 H new ATOM 93 N LEU A 39 -1.168 0.254 -3.661 1.00 0.00 N ATOM 94 CA LEU A 39 -1.624 -1.063 -4.079 1.00 0.00 C ATOM 95 C LEU A 39 -0.556 -2.101 -3.750 1.00 0.00 C ATOM 96 O LEU A 39 0.601 -1.952 -4.120 1.00 0.00 O ATOM 97 CB LEU A 39 -1.972 -1.062 -5.575 1.00 0.00 C ATOM 98 CG LEU A 39 -3.232 -1.855 -5.963 1.00 0.00 C ATOM 99 CD1 LEU A 39 -3.742 -1.383 -7.310 1.00 0.00 C ATOM 100 CD2 LEU A 39 -2.959 -3.354 -6.014 1.00 0.00 C ATOM 0 H LEU A 39 -0.390 0.628 -4.204 1.00 0.00 H new ATOM 0 HA LEU A 39 -2.532 -1.323 -3.535 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -2.100 -0.029 -5.900 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -1.124 -1.467 -6.128 1.00 0.00 H new ATOM 0 HG LEU A 39 -3.988 -1.676 -5.198 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -4.634 -1.948 -7.580 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -3.987 -0.322 -7.255 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -2.972 -1.539 -8.066 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -3.872 -3.881 -6.291 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -2.184 -3.558 -6.753 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -2.626 -3.697 -5.034 1.00 0.00 H new ATOM 112 N CYS A 40 -0.981 -3.147 -3.054 1.00 0.00 N ATOM 113 CA CYS A 40 -0.085 -4.165 -2.505 1.00 0.00 C ATOM 114 C CYS A 40 0.544 -5.046 -3.566 1.00 0.00 C ATOM 115 O CYS A 40 -0.092 -5.397 -4.562 1.00 0.00 O ATOM 116 CB CYS A 40 -0.861 -5.054 -1.563 1.00 0.00 C ATOM 117 SG CYS A 40 0.010 -5.511 -0.051 1.00 0.00 S ATOM 0 H CYS A 40 -1.966 -3.317 -2.851 1.00 0.00 H new ATOM 0 HA CYS A 40 0.717 -3.630 -1.996 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.788 -4.548 -1.291 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.139 -5.965 -2.094 1.00 0.00 H new ATOM 122 N ASN A 41 1.788 -5.420 -3.314 1.00 0.00 N ATOM 123 CA ASN A 41 2.508 -6.343 -4.166 1.00 0.00 C ATOM 124 C ASN A 41 2.328 -7.791 -3.687 1.00 0.00 C ATOM 125 O ASN A 41 2.638 -8.728 -4.420 1.00 0.00 O ATOM 126 CB ASN A 41 4.001 -6.004 -4.199 1.00 0.00 C ATOM 127 CG ASN A 41 4.333 -4.708 -4.930 1.00 0.00 C ATOM 128 OD1 ASN A 41 3.561 -3.748 -4.946 1.00 0.00 O ATOM 129 ND2 ASN A 41 5.497 -4.682 -5.550 1.00 0.00 N ATOM 0 H ASN A 41 2.324 -5.090 -2.512 1.00 0.00 H new ATOM 0 HA ASN A 41 2.096 -6.247 -5.171 1.00 0.00 H new ATOM 0 HB2 ASN A 41 4.369 -5.935 -3.175 1.00 0.00 H new ATOM 0 HB3 ASN A 41 4.538 -6.824 -4.676 1.00 0.00 H new ATOM 0 HD21 ASN A 41 5.783 -3.848 -6.064 1.00 0.00 H new ATOM 0 HD22 ASN A 41 6.111 -5.495 -5.516 1.00 0.00 H new ATOM 136 N ASP A 42 1.813 -7.973 -2.462 1.00 0.00 N ATOM 137 CA ASP A 42 1.664 -9.313 -1.898 1.00 0.00 C ATOM 138 C ASP A 42 0.199 -9.787 -1.817 1.00 0.00 C ATOM 139 O ASP A 42 -0.115 -10.854 -2.330 1.00 0.00 O ATOM 140 CB ASP A 42 2.374 -9.430 -0.528 1.00 0.00 C ATOM 141 CG ASP A 42 2.005 -8.344 0.464 1.00 0.00 C ATOM 142 OD1 ASP A 42 0.995 -8.509 1.164 1.00 0.00 O ATOM 143 OD2 ASP A 42 2.711 -7.324 0.539 1.00 0.00 O ATOM 0 H ASP A 42 1.498 -7.217 -1.854 1.00 0.00 H new ATOM 0 HA ASP A 42 2.157 -9.989 -2.597 1.00 0.00 H new ATOM 0 HB2 ASP A 42 2.137 -10.400 -0.091 1.00 0.00 H new ATOM 0 HB3 ASP A 42 3.452 -9.408 -0.688 1.00 0.00 H new ATOM 148 N CYS A 43 -0.704 -9.008 -1.196 1.00 0.00 N ATOM 149 CA CYS A 43 -2.078 -9.494 -0.958 1.00 0.00 C ATOM 150 C CYS A 43 -3.067 -9.029 -2.031 1.00 0.00 C ATOM 151 O CYS A 43 -4.224 -9.432 -1.988 1.00 0.00 O ATOM 152 CB CYS A 43 -2.600 -9.118 0.453 1.00 0.00 C ATOM 153 SG CYS A 43 -3.106 -7.377 0.709 1.00 0.00 S ATOM 0 H CYS A 43 -0.517 -8.064 -0.857 1.00 0.00 H new ATOM 0 HA CYS A 43 -2.014 -10.580 -1.018 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -3.453 -9.757 0.681 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -1.821 -9.356 1.178 1.00 0.00 H new ATOM 158 N ASN A 44 -2.575 -8.229 -3.001 1.00 0.00 N ATOM 159 CA ASN A 44 -3.387 -7.597 -4.050 1.00 0.00 C ATOM 160 C ASN A 44 -4.593 -6.847 -3.486 1.00 0.00 C ATOM 161 O ASN A 44 -5.706 -7.377 -3.419 1.00 0.00 O ATOM 162 CB ASN A 44 -3.816 -8.611 -5.117 1.00 0.00 C ATOM 163 CG ASN A 44 -3.944 -7.960 -6.470 1.00 0.00 C ATOM 164 OD1 ASN A 44 -5.022 -7.525 -6.871 1.00 0.00 O ATOM 165 ND2 ASN A 44 -2.824 -7.869 -7.168 1.00 0.00 N ATOM 0 H ASN A 44 -1.583 -8.003 -3.074 1.00 0.00 H new ATOM 0 HA ASN A 44 -2.749 -6.854 -4.529 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -3.087 -9.420 -5.168 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -4.769 -9.058 -4.835 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -2.829 -7.421 -8.085 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -1.955 -8.246 -6.790 1.00 0.00 H new ATOM 172 N GLY A 45 -4.349 -5.625 -3.060 1.00 0.00 N ATOM 173 CA GLY A 45 -5.383 -4.819 -2.448 1.00 0.00 C ATOM 174 C GLY A 45 -4.854 -3.467 -2.051 1.00 0.00 C ATOM 175 O GLY A 45 -3.702 -3.355 -1.611 1.00 0.00 O ATOM 0 H GLY A 45 -3.440 -5.167 -3.127 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -6.213 -4.698 -3.144 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -5.775 -5.331 -1.570 1.00 0.00 H new ATOM 179 N ARG A 46 -5.678 -2.446 -2.205 1.00 0.00 N ATOM 180 CA ARG A 46 -5.238 -1.086 -1.956 1.00 0.00 C ATOM 181 C ARG A 46 -5.654 -0.581 -0.569 1.00 0.00 C ATOM 182 O ARG A 46 -6.624 -1.062 0.027 1.00 0.00 O ATOM 183 CB ARG A 46 -5.732 -0.145 -3.063 1.00 0.00 C ATOM 184 CG ARG A 46 -7.231 0.033 -3.104 1.00 0.00 C ATOM 185 CD ARG A 46 -7.650 0.919 -4.252 1.00 0.00 C ATOM 186 NE ARG A 46 -9.053 1.290 -4.151 1.00 0.00 N ATOM 187 CZ ARG A 46 -9.509 2.523 -4.334 1.00 0.00 C ATOM 188 NH1 ARG A 46 -8.681 3.524 -4.636 1.00 0.00 N ATOM 189 NH2 ARG A 46 -10.801 2.761 -4.196 1.00 0.00 N ATOM 0 H ARG A 46 -6.651 -2.532 -2.500 1.00 0.00 H new ATOM 0 HA ARG A 46 -4.148 -1.092 -1.970 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -5.265 0.831 -2.929 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -5.397 -0.529 -4.027 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -7.712 -0.941 -3.200 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -7.573 0.467 -2.164 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -7.034 1.818 -4.263 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -7.476 0.402 -5.195 1.00 0.00 H new ATOM 0 HE ARG A 46 -9.727 0.558 -3.926 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -7.681 3.348 -4.730 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -9.048 4.466 -4.773 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -11.436 2.001 -3.951 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -11.163 3.704 -4.334 1.00 0.00 H new ATOM 203 N SER A 47 -4.880 0.372 -0.065 1.00 0.00 N ATOM 204 CA SER A 47 -5.102 0.972 1.244 1.00 0.00 C ATOM 205 C SER A 47 -4.806 2.464 1.169 1.00 0.00 C ATOM 206 O SER A 47 -3.795 2.858 0.611 1.00 0.00 O ATOM 207 CB SER A 47 -4.171 0.331 2.290 1.00 0.00 C ATOM 208 OG SER A 47 -4.371 -1.073 2.386 1.00 0.00 O ATOM 0 H SER A 47 -4.073 0.754 -0.558 1.00 0.00 H new ATOM 0 HA SER A 47 -6.139 0.807 1.537 1.00 0.00 H new ATOM 0 HB2 SER A 47 -3.133 0.533 2.025 1.00 0.00 H new ATOM 0 HB3 SER A 47 -4.347 0.790 3.263 1.00 0.00 H new ATOM 0 HG SER A 47 -3.593 -1.540 2.016 1.00 0.00 H new ATOM 214 N THR A 48 -5.674 3.300 1.713 1.00 0.00 N ATOM 215 CA THR A 48 -5.357 4.710 1.830 1.00 0.00 C ATOM 216 C THR A 48 -4.842 4.974 3.238 1.00 0.00 C ATOM 217 O THR A 48 -5.603 4.930 4.209 1.00 0.00 O ATOM 218 CB THR A 48 -6.576 5.603 1.539 1.00 0.00 C ATOM 219 OG1 THR A 48 -7.268 5.113 0.385 1.00 0.00 O ATOM 220 CG2 THR A 48 -6.140 7.044 1.284 1.00 0.00 C ATOM 0 H THR A 48 -6.589 3.032 2.075 1.00 0.00 H new ATOM 0 HA THR A 48 -4.597 4.957 1.089 1.00 0.00 H new ATOM 0 HB THR A 48 -7.235 5.579 2.407 1.00 0.00 H new ATOM 0 HG1 THR A 48 -6.637 4.643 -0.199 1.00 0.00 H new ATOM 0 HG21 THR A 48 -7.017 7.659 1.080 1.00 0.00 H new ATOM 0 HG22 THR A 48 -5.623 7.429 2.163 1.00 0.00 H new ATOM 0 HG23 THR A 48 -5.468 7.074 0.426 1.00 0.00 H new ATOM 228 N VAL A 49 -3.540 5.227 3.336 1.00 0.00 N ATOM 229 CA VAL A 49 -2.846 5.353 4.621 1.00 0.00 C ATOM 230 C VAL A 49 -1.842 6.503 4.587 1.00 0.00 C ATOM 231 O VAL A 49 -1.602 7.094 3.536 1.00 0.00 O ATOM 232 CB VAL A 49 -2.103 4.044 5.040 1.00 0.00 C ATOM 233 CG1 VAL A 49 -3.083 2.950 5.451 1.00 0.00 C ATOM 234 CG2 VAL A 49 -1.190 3.549 3.923 1.00 0.00 C ATOM 0 H VAL A 49 -2.932 5.351 2.527 1.00 0.00 H new ATOM 0 HA VAL A 49 -3.620 5.553 5.361 1.00 0.00 H new ATOM 0 HB VAL A 49 -1.487 4.286 5.906 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -2.530 2.055 5.736 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -3.678 3.294 6.297 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -3.742 2.719 4.614 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -0.686 2.637 4.242 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -1.784 3.343 3.032 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -0.447 4.313 3.695 1.00 0.00 H new ATOM 244 N GLN A 50 -1.251 6.792 5.742 1.00 0.00 N ATOM 245 CA GLN A 50 -0.267 7.861 5.883 1.00 0.00 C ATOM 246 C GLN A 50 1.043 7.458 5.192 1.00 0.00 C ATOM 247 O GLN A 50 1.497 6.312 5.321 1.00 0.00 O ATOM 248 CB GLN A 50 -0.040 8.129 7.382 1.00 0.00 C ATOM 249 CG GLN A 50 0.949 9.240 7.701 1.00 0.00 C ATOM 250 CD GLN A 50 1.083 9.489 9.193 1.00 0.00 C ATOM 251 OE1 GLN A 50 0.365 10.297 9.764 1.00 0.00 O ATOM 252 NE2 GLN A 50 2.008 8.796 9.831 1.00 0.00 N ATOM 0 H GLN A 50 -1.441 6.290 6.609 1.00 0.00 H new ATOM 0 HA GLN A 50 -0.630 8.773 5.409 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -0.998 8.376 7.839 1.00 0.00 H new ATOM 0 HB3 GLN A 50 0.309 7.209 7.850 1.00 0.00 H new ATOM 0 HG2 GLN A 50 1.925 8.982 7.290 1.00 0.00 H new ATOM 0 HG3 GLN A 50 0.629 10.159 7.210 1.00 0.00 H new ATOM 0 HE21 GLN A 50 2.589 8.130 9.321 1.00 0.00 H new ATOM 0 HE22 GLN A 50 2.142 8.926 10.834 1.00 0.00 H new ATOM 261 N PHE A 51 1.607 8.406 4.422 1.00 0.00 N ATOM 262 CA PHE A 51 2.824 8.173 3.640 1.00 0.00 C ATOM 263 C PHE A 51 4.012 7.885 4.553 1.00 0.00 C ATOM 264 O PHE A 51 4.278 8.629 5.495 1.00 0.00 O ATOM 265 CB PHE A 51 3.118 9.383 2.732 1.00 0.00 C ATOM 266 CG PHE A 51 4.365 9.239 1.887 1.00 0.00 C ATOM 267 CD1 PHE A 51 4.338 8.498 0.723 1.00 0.00 C ATOM 268 CD2 PHE A 51 5.561 9.838 2.269 1.00 0.00 C ATOM 269 CE1 PHE A 51 5.474 8.345 -0.046 1.00 0.00 C ATOM 270 CE2 PHE A 51 6.700 9.688 1.506 1.00 0.00 C ATOM 271 CZ PHE A 51 6.657 8.942 0.345 1.00 0.00 C ATOM 0 H PHE A 51 1.230 9.349 4.328 1.00 0.00 H new ATOM 0 HA PHE A 51 2.663 7.298 3.011 1.00 0.00 H new ATOM 0 HB2 PHE A 51 2.264 9.545 2.074 1.00 0.00 H new ATOM 0 HB3 PHE A 51 3.215 10.273 3.353 1.00 0.00 H new ATOM 0 HD1 PHE A 51 3.416 8.032 0.410 1.00 0.00 H new ATOM 0 HD2 PHE A 51 5.598 10.427 3.173 1.00 0.00 H new ATOM 0 HE1 PHE A 51 5.438 7.759 -0.953 1.00 0.00 H new ATOM 0 HE2 PHE A 51 7.624 10.153 1.816 1.00 0.00 H new ATOM 0 HZ PHE A 51 7.546 8.825 -0.256 1.00 0.00 H new ATOM 281 N HIS A 52 4.708 6.800 4.247 1.00 0.00 N ATOM 282 CA HIS A 52 5.840 6.332 5.027 1.00 0.00 C ATOM 283 C HIS A 52 7.015 6.077 4.076 1.00 0.00 C ATOM 284 O HIS A 52 6.873 5.343 3.104 1.00 0.00 O ATOM 285 CB HIS A 52 5.425 5.050 5.785 1.00 0.00 C ATOM 286 CG HIS A 52 6.299 4.670 6.944 1.00 0.00 C ATOM 287 ND1 HIS A 52 6.991 3.483 7.003 1.00 0.00 N ATOM 288 CD2 HIS A 52 6.544 5.302 8.114 1.00 0.00 C ATOM 289 CE1 HIS A 52 7.627 3.402 8.156 1.00 0.00 C ATOM 290 NE2 HIS A 52 7.376 4.494 8.846 1.00 0.00 N ATOM 0 H HIS A 52 4.498 6.214 3.439 1.00 0.00 H new ATOM 0 HA HIS A 52 6.150 7.074 5.763 1.00 0.00 H new ATOM 0 HB2 HIS A 52 4.406 5.179 6.149 1.00 0.00 H new ATOM 0 HB3 HIS A 52 5.409 4.221 5.078 1.00 0.00 H new ATOM 0 HD1 HIS A 52 7.010 2.775 6.269 1.00 0.00 H new ATOM 0 HD2 HIS A 52 6.157 6.264 8.416 1.00 0.00 H new ATOM 0 HE1 HIS A 52 8.248 2.579 8.479 1.00 0.00 H new ATOM 299 N ILE A 53 8.164 6.690 4.357 1.00 0.00 N ATOM 300 CA ILE A 53 9.349 6.606 3.474 1.00 0.00 C ATOM 301 C ILE A 53 9.919 5.165 3.440 1.00 0.00 C ATOM 302 O ILE A 53 10.404 4.705 2.404 1.00 0.00 O ATOM 303 CB ILE A 53 10.450 7.656 3.883 1.00 0.00 C ATOM 304 CG1 ILE A 53 9.986 9.096 3.589 1.00 0.00 C ATOM 305 CG2 ILE A 53 11.791 7.426 3.180 1.00 0.00 C ATOM 306 CD1 ILE A 53 9.178 9.751 4.695 1.00 0.00 C ATOM 0 H ILE A 53 8.310 7.256 5.193 1.00 0.00 H new ATOM 0 HA ILE A 53 9.027 6.856 2.463 1.00 0.00 H new ATOM 0 HB ILE A 53 10.596 7.517 4.954 1.00 0.00 H new ATOM 0 HG12 ILE A 53 10.864 9.710 3.389 1.00 0.00 H new ATOM 0 HG13 ILE A 53 9.387 9.089 2.678 1.00 0.00 H new ATOM 0 HG21 ILE A 53 12.506 8.182 3.504 1.00 0.00 H new ATOM 0 HG22 ILE A 53 12.170 6.436 3.433 1.00 0.00 H new ATOM 0 HG23 ILE A 53 11.653 7.496 2.101 1.00 0.00 H new ATOM 0 HD11 ILE A 53 8.899 10.760 4.393 1.00 0.00 H new ATOM 0 HD12 ILE A 53 8.277 9.166 4.883 1.00 0.00 H new ATOM 0 HD13 ILE A 53 9.777 9.797 5.605 1.00 0.00 H new ATOM 318 N LEU A 54 9.768 4.439 4.552 1.00 0.00 N ATOM 319 CA LEU A 54 10.188 3.032 4.641 1.00 0.00 C ATOM 320 C LEU A 54 9.089 2.059 4.159 1.00 0.00 C ATOM 321 O LEU A 54 9.155 0.855 4.427 1.00 0.00 O ATOM 322 CB LEU A 54 10.591 2.679 6.089 1.00 0.00 C ATOM 323 CG LEU A 54 12.048 2.972 6.518 1.00 0.00 C ATOM 324 CD1 LEU A 54 13.036 2.309 5.576 1.00 0.00 C ATOM 325 CD2 LEU A 54 12.335 4.467 6.625 1.00 0.00 C ATOM 0 H LEU A 54 9.355 4.804 5.410 1.00 0.00 H new ATOM 0 HA LEU A 54 11.048 2.917 3.981 1.00 0.00 H new ATOM 0 HB2 LEU A 54 9.927 3.219 6.764 1.00 0.00 H new ATOM 0 HB3 LEU A 54 10.403 1.616 6.240 1.00 0.00 H new ATOM 0 HG LEU A 54 12.172 2.547 7.514 1.00 0.00 H new ATOM 0 HD11 LEU A 54 14.053 2.531 5.900 1.00 0.00 H new ATOM 0 HD12 LEU A 54 12.879 1.230 5.585 1.00 0.00 H new ATOM 0 HD13 LEU A 54 12.886 2.689 4.565 1.00 0.00 H new ATOM 0 HD21 LEU A 54 13.371 4.618 6.929 1.00 0.00 H new ATOM 0 HD22 LEU A 54 12.169 4.940 5.657 1.00 0.00 H new ATOM 0 HD23 LEU A 54 11.671 4.913 7.365 1.00 0.00 H new ATOM 337 N GLY A 55 8.093 2.578 3.443 1.00 0.00 N ATOM 338 CA GLY A 55 7.024 1.746 2.928 1.00 0.00 C ATOM 339 C GLY A 55 5.728 1.958 3.673 1.00 0.00 C ATOM 340 O GLY A 55 5.683 1.819 4.898 1.00 0.00 O ATOM 0 H GLY A 55 8.010 3.568 3.211 1.00 0.00 H new ATOM 0 HA2 GLY A 55 6.873 1.964 1.871 1.00 0.00 H new ATOM 0 HA3 GLY A 55 7.315 0.698 2.999 1.00 0.00 H new ATOM 344 N MET A 56 4.680 2.306 2.931 1.00 0.00 N ATOM 345 CA MET A 56 3.359 2.566 3.502 1.00 0.00 C ATOM 346 C MET A 56 2.699 1.265 3.965 1.00 0.00 C ATOM 347 O MET A 56 2.771 0.239 3.280 1.00 0.00 O ATOM 348 CB MET A 56 2.447 3.264 2.480 1.00 0.00 C ATOM 349 CG MET A 56 2.736 4.736 2.229 1.00 0.00 C ATOM 350 SD MET A 56 4.293 5.062 1.372 1.00 0.00 S ATOM 351 CE MET A 56 4.013 4.349 -0.245 1.00 0.00 C ATOM 0 H MET A 56 4.721 2.416 1.918 1.00 0.00 H new ATOM 0 HA MET A 56 3.497 3.221 4.362 1.00 0.00 H new ATOM 0 HB2 MET A 56 2.522 2.732 1.532 1.00 0.00 H new ATOM 0 HB3 MET A 56 1.415 3.169 2.818 1.00 0.00 H new ATOM 0 HG2 MET A 56 1.919 5.158 1.644 1.00 0.00 H new ATOM 0 HG3 MET A 56 2.747 5.259 3.185 1.00 0.00 H new ATOM 0 HE1 MET A 56 4.831 4.624 -0.911 1.00 0.00 H new ATOM 0 HE2 MET A 56 3.964 3.263 -0.160 1.00 0.00 H new ATOM 0 HE3 MET A 56 3.073 4.724 -0.650 1.00 0.00 H new ATOM 361 N LYS A 57 2.053 1.318 5.127 1.00 0.00 N ATOM 362 CA LYS A 57 1.470 0.130 5.743 1.00 0.00 C ATOM 363 C LYS A 57 0.070 -0.152 5.198 1.00 0.00 C ATOM 364 O LYS A 57 -0.887 0.555 5.503 1.00 0.00 O ATOM 365 CB LYS A 57 1.433 0.287 7.272 1.00 0.00 C ATOM 366 CG LYS A 57 0.953 -0.959 8.020 1.00 0.00 C ATOM 367 CD LYS A 57 1.006 -0.765 9.531 1.00 0.00 C ATOM 368 CE LYS A 57 2.439 -0.733 10.043 1.00 0.00 C ATOM 369 NZ LYS A 57 2.508 -0.362 11.478 1.00 0.00 N ATOM 0 H LYS A 57 1.920 2.176 5.663 1.00 0.00 H new ATOM 0 HA LYS A 57 2.100 -0.723 5.491 1.00 0.00 H new ATOM 0 HB2 LYS A 57 2.432 0.546 7.624 1.00 0.00 H new ATOM 0 HB3 LYS A 57 0.780 1.122 7.524 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -0.068 -1.193 7.719 1.00 0.00 H new ATOM 0 HG3 LYS A 57 1.572 -1.812 7.741 1.00 0.00 H new ATOM 0 HD2 LYS A 57 0.504 0.165 9.797 1.00 0.00 H new ATOM 0 HD3 LYS A 57 0.462 -1.572 10.021 1.00 0.00 H new ATOM 0 HE2 LYS A 57 2.897 -1.711 9.899 1.00 0.00 H new ATOM 0 HE3 LYS A 57 3.018 -0.020 9.456 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 3.501 -0.352 11.787 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 2.094 0.582 11.613 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 1.977 -1.056 12.042 1.00 0.00 H new ATOM 383 N CYS A 58 -0.012 -1.182 4.368 1.00 0.00 N ATOM 384 CA CYS A 58 -1.280 -1.726 3.887 1.00 0.00 C ATOM 385 C CYS A 58 -2.061 -2.308 5.055 1.00 0.00 C ATOM 386 O CYS A 58 -1.559 -3.170 5.748 1.00 0.00 O ATOM 387 CB CYS A 58 -0.970 -2.810 2.855 1.00 0.00 C ATOM 388 SG CYS A 58 -2.310 -3.961 2.417 1.00 0.00 S ATOM 0 H CYS A 58 0.806 -1.670 4.004 1.00 0.00 H new ATOM 0 HA CYS A 58 -1.885 -0.944 3.428 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -0.636 -2.319 1.941 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -0.130 -3.397 3.226 1.00 0.00 H new ATOM 393 N LYS A 59 -3.297 -1.862 5.249 1.00 0.00 N ATOM 394 CA LYS A 59 -4.068 -2.239 6.438 1.00 0.00 C ATOM 395 C LYS A 59 -4.856 -3.545 6.231 1.00 0.00 C ATOM 396 O LYS A 59 -5.672 -3.930 7.065 1.00 0.00 O ATOM 397 CB LYS A 59 -5.005 -1.090 6.826 1.00 0.00 C ATOM 398 CG LYS A 59 -4.946 -0.744 8.309 1.00 0.00 C ATOM 399 CD LYS A 59 -3.562 -0.239 8.700 1.00 0.00 C ATOM 400 CE LYS A 59 -3.424 -0.065 10.204 1.00 0.00 C ATOM 401 NZ LYS A 59 -3.555 -1.354 10.932 1.00 0.00 N ATOM 0 H LYS A 59 -3.788 -1.242 4.605 1.00 0.00 H new ATOM 0 HA LYS A 59 -3.366 -2.425 7.251 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -4.747 -0.206 6.242 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -6.028 -1.359 6.562 1.00 0.00 H new ATOM 0 HG2 LYS A 59 -5.692 0.017 8.538 1.00 0.00 H new ATOM 0 HG3 LYS A 59 -5.196 -1.624 8.901 1.00 0.00 H new ATOM 0 HD2 LYS A 59 -2.807 -0.940 8.345 1.00 0.00 H new ATOM 0 HD3 LYS A 59 -3.370 0.713 8.206 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -2.455 0.381 10.429 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -4.185 0.630 10.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -2.852 -1.394 11.697 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 -4.510 -1.429 11.336 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 -3.395 -2.143 10.273 1.00 0.00 H new ATOM 415 N ILE A 60 -4.593 -4.220 5.116 1.00 0.00 N ATOM 416 CA ILE A 60 -5.205 -5.511 4.815 1.00 0.00 C ATOM 417 C ILE A 60 -4.323 -6.659 5.342 1.00 0.00 C ATOM 418 O ILE A 60 -4.831 -7.663 5.838 1.00 0.00 O ATOM 419 CB ILE A 60 -5.449 -5.657 3.280 1.00 0.00 C ATOM 420 CG1 ILE A 60 -6.327 -4.496 2.775 1.00 0.00 C ATOM 421 CG2 ILE A 60 -6.100 -7.001 2.937 1.00 0.00 C ATOM 422 CD1 ILE A 60 -6.473 -4.429 1.267 1.00 0.00 C ATOM 0 H ILE A 60 -3.951 -3.888 4.396 1.00 0.00 H new ATOM 0 HA ILE A 60 -6.171 -5.564 5.318 1.00 0.00 H new ATOM 0 HB ILE A 60 -4.480 -5.622 2.781 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -7.318 -4.586 3.220 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -5.903 -3.556 3.129 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -6.254 -7.066 1.860 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -5.449 -7.813 3.260 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -7.060 -7.081 3.447 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -7.106 -3.583 1.000 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -5.491 -4.305 0.811 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -6.927 -5.351 0.904 1.00 0.00 H new ATOM 434 N CYS A 61 -3.005 -6.482 5.275 1.00 0.00 N ATOM 435 CA CYS A 61 -2.073 -7.557 5.645 1.00 0.00 C ATOM 436 C CYS A 61 -0.938 -7.066 6.548 1.00 0.00 C ATOM 437 O CYS A 61 -0.120 -7.871 6.989 1.00 0.00 O ATOM 438 CB CYS A 61 -1.482 -8.202 4.392 1.00 0.00 C ATOM 439 SG CYS A 61 -0.430 -7.085 3.425 1.00 0.00 S ATOM 0 H CYS A 61 -2.558 -5.617 4.972 1.00 0.00 H new ATOM 0 HA CYS A 61 -2.649 -8.292 6.207 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -0.898 -9.075 4.684 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -2.295 -8.559 3.760 1.00 0.00 H new ATOM 444 N GLU A 62 -0.873 -5.733 6.756 1.00 0.00 N ATOM 445 CA GLU A 62 0.109 -5.054 7.644 1.00 0.00 C ATOM 446 C GLU A 62 1.532 -5.059 7.064 1.00 0.00 C ATOM 447 O GLU A 62 2.515 -4.848 7.779 1.00 0.00 O ATOM 448 CB GLU A 62 0.097 -5.625 9.081 1.00 0.00 C ATOM 449 CG GLU A 62 -1.230 -5.451 9.814 1.00 0.00 C ATOM 450 CD GLU A 62 -1.643 -4.000 9.942 1.00 0.00 C ATOM 451 OE1 GLU A 62 -1.155 -3.312 10.864 1.00 0.00 O ATOM 452 OE2 GLU A 62 -2.467 -3.541 9.127 1.00 0.00 O ATOM 0 H GLU A 62 -1.514 -5.081 6.304 1.00 0.00 H new ATOM 0 HA GLU A 62 -0.215 -4.015 7.700 1.00 0.00 H new ATOM 0 HB2 GLU A 62 0.339 -6.687 9.040 1.00 0.00 H new ATOM 0 HB3 GLU A 62 0.884 -5.141 9.659 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -2.008 -6.000 9.283 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -1.151 -5.891 10.808 1.00 0.00 H new ATOM 459 N SER A 63 1.622 -5.226 5.752 1.00 0.00 N ATOM 460 CA SER A 63 2.900 -5.238 5.060 1.00 0.00 C ATOM 461 C SER A 63 3.137 -3.901 4.364 1.00 0.00 C ATOM 462 O SER A 63 2.197 -3.256 3.882 1.00 0.00 O ATOM 463 CB SER A 63 2.946 -6.395 4.048 1.00 0.00 C ATOM 464 OG SER A 63 4.184 -6.452 3.365 1.00 0.00 O ATOM 0 H SER A 63 0.815 -5.356 5.142 1.00 0.00 H new ATOM 0 HA SER A 63 3.695 -5.389 5.791 1.00 0.00 H new ATOM 0 HB2 SER A 63 2.774 -7.338 4.567 1.00 0.00 H new ATOM 0 HB3 SER A 63 2.138 -6.277 3.326 1.00 0.00 H new ATOM 0 HG SER A 63 4.175 -7.201 2.733 1.00 0.00 H new ATOM 470 N TYR A 64 4.402 -3.503 4.319 1.00 0.00 N ATOM 471 CA TYR A 64 4.815 -2.250 3.690 1.00 0.00 C ATOM 472 C TYR A 64 5.175 -2.430 2.209 1.00 0.00 C ATOM 473 O TYR A 64 5.544 -1.456 1.542 1.00 0.00 O ATOM 474 CB TYR A 64 5.994 -1.618 4.455 1.00 0.00 C ATOM 475 CG TYR A 64 7.126 -2.567 4.812 1.00 0.00 C ATOM 476 CD1 TYR A 64 8.142 -2.856 3.911 1.00 0.00 C ATOM 477 CD2 TYR A 64 7.174 -3.168 6.064 1.00 0.00 C ATOM 478 CE1 TYR A 64 9.164 -3.721 4.241 1.00 0.00 C ATOM 479 CE2 TYR A 64 8.193 -4.032 6.400 1.00 0.00 C ATOM 480 CZ TYR A 64 9.186 -4.304 5.487 1.00 0.00 C ATOM 481 OH TYR A 64 10.208 -5.164 5.820 1.00 0.00 O ATOM 0 H TYR A 64 5.173 -4.039 4.717 1.00 0.00 H new ATOM 0 HA TYR A 64 3.959 -1.576 3.736 1.00 0.00 H new ATOM 0 HB2 TYR A 64 6.401 -0.805 3.853 1.00 0.00 H new ATOM 0 HB3 TYR A 64 5.612 -1.174 5.374 1.00 0.00 H new ATOM 0 HD1 TYR A 64 8.132 -2.395 2.934 1.00 0.00 H new ATOM 0 HD2 TYR A 64 6.400 -2.954 6.786 1.00 0.00 H new ATOM 0 HE1 TYR A 64 9.943 -3.940 3.525 1.00 0.00 H new ATOM 0 HE2 TYR A 64 8.212 -4.494 7.376 1.00 0.00 H new ATOM 0 HH TYR A 64 10.077 -5.489 6.735 1.00 0.00 H new ATOM 491 N ASN A 65 5.070 -3.670 1.710 1.00 0.00 N ATOM 492 CA ASN A 65 5.399 -4.004 0.319 1.00 0.00 C ATOM 493 C ASN A 65 4.258 -3.564 -0.602 1.00 0.00 C ATOM 494 O ASN A 65 3.345 -4.339 -0.917 1.00 0.00 O ATOM 495 CB ASN A 65 5.646 -5.515 0.179 1.00 0.00 C ATOM 496 CG ASN A 65 6.431 -5.907 -1.067 1.00 0.00 C ATOM 497 OD1 ASN A 65 6.463 -5.189 -2.069 1.00 0.00 O ATOM 498 ND2 ASN A 65 7.059 -7.072 -1.013 1.00 0.00 N ATOM 0 H ASN A 65 4.755 -4.469 2.260 1.00 0.00 H new ATOM 0 HA ASN A 65 6.309 -3.477 0.032 1.00 0.00 H new ATOM 0 HB2 ASN A 65 6.184 -5.867 1.059 1.00 0.00 H new ATOM 0 HB3 ASN A 65 4.685 -6.029 0.166 1.00 0.00 H new ATOM 0 HD21 ASN A 65 7.592 -7.402 -1.818 1.00 0.00 H new ATOM 0 HD22 ASN A 65 7.010 -7.639 -0.167 1.00 0.00 H new ATOM 505 N THR A 66 4.302 -2.290 -0.983 1.00 0.00 N ATOM 506 CA THR A 66 3.231 -1.651 -1.730 1.00 0.00 C ATOM 507 C THR A 66 3.786 -0.649 -2.732 1.00 0.00 C ATOM 508 O THR A 66 4.799 0.008 -2.484 1.00 0.00 O ATOM 509 CB THR A 66 2.241 -0.909 -0.793 1.00 0.00 C ATOM 510 OG1 THR A 66 2.958 -0.107 0.153 1.00 0.00 O ATOM 511 CG2 THR A 66 1.319 -1.876 -0.060 1.00 0.00 C ATOM 0 H THR A 66 5.087 -1.672 -0.779 1.00 0.00 H new ATOM 0 HA THR A 66 2.702 -2.447 -2.254 1.00 0.00 H new ATOM 0 HB THR A 66 1.621 -0.266 -1.418 1.00 0.00 H new ATOM 0 HG1 THR A 66 2.598 -0.260 1.051 1.00 0.00 H new ATOM 0 HG21 THR A 66 0.642 -1.315 0.585 1.00 0.00 H new ATOM 0 HG22 THR A 66 0.739 -2.447 -0.786 1.00 0.00 H new ATOM 0 HG23 THR A 66 1.915 -2.559 0.546 1.00 0.00 H new ATOM 519 N ALA A 67 3.115 -0.552 -3.859 1.00 0.00 N ATOM 520 CA ALA A 67 3.409 0.446 -4.866 1.00 0.00 C ATOM 521 C ALA A 67 2.197 1.337 -5.022 1.00 0.00 C ATOM 522 O ALA A 67 1.114 0.839 -5.326 1.00 0.00 O ATOM 523 CB ALA A 67 3.771 -0.218 -6.186 1.00 0.00 C ATOM 0 H ALA A 67 2.342 -1.170 -4.105 1.00 0.00 H new ATOM 0 HA ALA A 67 4.266 1.046 -4.558 1.00 0.00 H new ATOM 0 HB1 ALA A 67 3.989 0.548 -6.931 1.00 0.00 H new ATOM 0 HB2 ALA A 67 4.649 -0.849 -6.047 1.00 0.00 H new ATOM 0 HB3 ALA A 67 2.935 -0.829 -6.527 1.00 0.00 H new ATOM 529 N GLN A 68 2.395 2.638 -4.789 1.00 0.00 N ATOM 530 CA GLN A 68 1.319 3.640 -4.774 1.00 0.00 C ATOM 531 C GLN A 68 0.459 3.584 -6.047 1.00 0.00 C ATOM 532 O GLN A 68 0.965 3.772 -7.157 1.00 0.00 O ATOM 533 CB GLN A 68 1.920 5.040 -4.591 1.00 0.00 C ATOM 534 CG GLN A 68 0.905 6.185 -4.623 1.00 0.00 C ATOM 535 CD GLN A 68 1.539 7.552 -4.472 1.00 0.00 C ATOM 536 OE1 GLN A 68 2.700 7.768 -4.825 1.00 0.00 O ATOM 537 NE2 GLN A 68 0.760 8.499 -3.976 1.00 0.00 N ATOM 0 H GLN A 68 3.317 3.032 -4.603 1.00 0.00 H new ATOM 0 HA GLN A 68 0.661 3.413 -3.935 1.00 0.00 H new ATOM 0 HB2 GLN A 68 2.451 5.070 -3.639 1.00 0.00 H new ATOM 0 HB3 GLN A 68 2.660 5.207 -5.374 1.00 0.00 H new ATOM 0 HG2 GLN A 68 0.356 6.149 -5.564 1.00 0.00 H new ATOM 0 HG3 GLN A 68 0.178 6.039 -3.824 1.00 0.00 H new ATOM 0 HE21 GLN A 68 -0.196 8.278 -3.696 1.00 0.00 H new ATOM 0 HE22 GLN A 68 1.115 9.450 -3.874 1.00 0.00 H new ATOM 546 N ALA A 69 -0.830 3.287 -5.842 1.00 0.00 N ATOM 547 CA ALA A 69 -1.793 3.100 -6.918 1.00 0.00 C ATOM 548 C ALA A 69 -2.048 4.406 -7.656 1.00 0.00 C ATOM 549 O ALA A 69 -2.613 5.354 -7.100 1.00 0.00 O ATOM 550 CB ALA A 69 -3.093 2.526 -6.362 1.00 0.00 C ATOM 0 H ALA A 69 -1.232 3.170 -4.912 1.00 0.00 H new ATOM 0 HA ALA A 69 -1.378 2.392 -7.635 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -3.807 2.390 -7.174 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -2.893 1.564 -5.889 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -3.508 3.213 -5.625 1.00 0.00 H new ATOM 556 N GLY A 70 -1.582 4.442 -8.894 1.00 0.00 N ATOM 557 CA GLY A 70 -1.685 5.626 -9.712 1.00 0.00 C ATOM 558 C GLY A 70 -0.687 5.594 -10.845 1.00 0.00 C ATOM 559 O GLY A 70 0.493 5.301 -10.639 1.00 0.00 O ATOM 0 H GLY A 70 -1.125 3.653 -9.352 1.00 0.00 H new ATOM 0 HA2 GLY A 70 -2.695 5.706 -10.115 1.00 0.00 H new ATOM 0 HA3 GLY A 70 -1.515 6.511 -9.099 1.00 0.00 H new ATOM 563 N GLY A 71 -1.172 5.861 -12.050 1.00 0.00 N ATOM 564 CA GLY A 71 -0.320 5.843 -13.225 1.00 0.00 C ATOM 565 C GLY A 71 -0.570 4.630 -14.100 1.00 0.00 C ATOM 566 O GLY A 71 -0.443 4.696 -15.323 1.00 0.00 O ATOM 0 H GLY A 71 -2.148 6.092 -12.236 1.00 0.00 H new ATOM 0 HA2 GLY A 71 -0.489 6.749 -13.807 1.00 0.00 H new ATOM 0 HA3 GLY A 71 0.725 5.854 -12.914 1.00 0.00 H new ATOM 570 N ARG A 72 -0.928 3.519 -13.467 1.00 0.00 N ATOM 571 CA ARG A 72 -1.217 2.280 -14.179 1.00 0.00 C ATOM 572 C ARG A 72 -2.716 2.069 -14.295 1.00 0.00 C ATOM 573 O ARG A 72 -3.484 2.447 -13.407 1.00 0.00 O ATOM 574 CB ARG A 72 -0.589 1.054 -13.491 1.00 0.00 C ATOM 575 CG ARG A 72 0.923 0.909 -13.660 1.00 0.00 C ATOM 576 CD ARG A 72 1.703 1.748 -12.656 1.00 0.00 C ATOM 577 NE ARG A 72 1.372 1.399 -11.267 1.00 0.00 N ATOM 578 CZ ARG A 72 2.057 1.805 -10.195 1.00 0.00 C ATOM 579 NH1 ARG A 72 3.148 2.552 -10.325 1.00 0.00 N ATOM 580 NH2 ARG A 72 1.651 1.445 -8.986 1.00 0.00 N ATOM 0 H ARG A 72 -1.026 3.451 -12.454 1.00 0.00 H new ATOM 0 HA ARG A 72 -0.777 2.379 -15.171 1.00 0.00 H new ATOM 0 HB2 ARG A 72 -0.815 1.101 -12.426 1.00 0.00 H new ATOM 0 HB3 ARG A 72 -1.069 0.156 -13.879 1.00 0.00 H new ATOM 0 HG2 ARG A 72 1.200 -0.139 -13.546 1.00 0.00 H new ATOM 0 HG3 ARG A 72 1.203 1.204 -14.671 1.00 0.00 H new ATOM 0 HD2 ARG A 72 2.771 1.608 -12.820 1.00 0.00 H new ATOM 0 HD3 ARG A 72 1.491 2.804 -12.824 1.00 0.00 H new ATOM 0 HE ARG A 72 0.559 0.803 -11.110 1.00 0.00 H new ATOM 0 HH11 ARG A 72 3.473 2.823 -11.253 1.00 0.00 H new ATOM 0 HH12 ARG A 72 3.661 2.854 -9.497 1.00 0.00 H new ATOM 0 HH21 ARG A 72 0.821 0.862 -8.879 1.00 0.00 H new ATOM 0 HH22 ARG A 72 2.169 1.751 -8.162 1.00 0.00 H new ATOM 594 N ARG A 73 -3.119 1.464 -15.397 1.00 0.00 N ATOM 595 CA ARG A 73 -4.508 1.115 -15.615 1.00 0.00 C ATOM 596 C ARG A 73 -4.648 -0.396 -15.728 1.00 0.00 C ATOM 597 O ARG A 73 -4.165 -1.007 -16.684 1.00 0.00 O ATOM 598 CB ARG A 73 -5.051 1.821 -16.877 1.00 0.00 C ATOM 599 CG ARG A 73 -6.459 1.397 -17.302 1.00 0.00 C ATOM 600 CD ARG A 73 -7.501 1.646 -16.221 1.00 0.00 C ATOM 601 NE ARG A 73 -8.816 1.128 -16.600 1.00 0.00 N ATOM 602 CZ ARG A 73 -9.797 0.843 -15.740 1.00 0.00 C ATOM 603 NH1 ARG A 73 -9.620 0.984 -14.429 1.00 0.00 N ATOM 604 NH2 ARG A 73 -10.955 0.394 -16.203 1.00 0.00 N ATOM 0 H ARG A 73 -2.496 1.203 -16.161 1.00 0.00 H new ATOM 0 HA ARG A 73 -5.100 1.454 -14.764 1.00 0.00 H new ATOM 0 HB2 ARG A 73 -5.050 2.897 -16.702 1.00 0.00 H new ATOM 0 HB3 ARG A 73 -4.366 1.632 -17.704 1.00 0.00 H new ATOM 0 HG2 ARG A 73 -6.741 1.941 -18.204 1.00 0.00 H new ATOM 0 HG3 ARG A 73 -6.453 0.337 -17.557 1.00 0.00 H new ATOM 0 HD2 ARG A 73 -7.180 1.175 -15.292 1.00 0.00 H new ATOM 0 HD3 ARG A 73 -7.575 2.716 -16.027 1.00 0.00 H new ATOM 0 HE ARG A 73 -8.996 0.974 -17.592 1.00 0.00 H new ATOM 0 HH11 ARG A 73 -8.725 1.314 -14.068 1.00 0.00 H new ATOM 0 HH12 ARG A 73 -10.379 0.762 -13.785 1.00 0.00 H new ATOM 0 HH21 ARG A 73 -11.089 0.270 -17.206 1.00 0.00 H new ATOM 0 HH22 ARG A 73 -11.712 0.173 -15.556 1.00 0.00 H new ATOM 618 N ILE A 74 -5.293 -0.996 -14.738 1.00 0.00 N ATOM 619 CA ILE A 74 -5.661 -2.397 -14.827 1.00 0.00 C ATOM 620 C ILE A 74 -7.011 -2.516 -15.551 1.00 0.00 C ATOM 621 O ILE A 74 -8.085 -2.222 -15.007 1.00 0.00 O ATOM 622 CB ILE A 74 -5.642 -3.127 -13.434 1.00 0.00 C ATOM 623 CG1 ILE A 74 -6.194 -4.564 -13.568 1.00 0.00 C ATOM 624 CG2 ILE A 74 -6.381 -2.326 -12.356 1.00 0.00 C ATOM 625 CD1 ILE A 74 -6.097 -5.409 -12.312 1.00 0.00 C ATOM 0 H ILE A 74 -5.570 -0.536 -13.870 1.00 0.00 H new ATOM 0 HA ILE A 74 -4.905 -2.919 -15.414 1.00 0.00 H new ATOM 0 HB ILE A 74 -4.605 -3.196 -13.106 1.00 0.00 H new ATOM 0 HG12 ILE A 74 -7.240 -4.508 -13.870 1.00 0.00 H new ATOM 0 HG13 ILE A 74 -5.657 -5.070 -14.370 1.00 0.00 H new ATOM 0 HG21 ILE A 74 -6.343 -2.867 -11.411 1.00 0.00 H new ATOM 0 HG22 ILE A 74 -5.906 -1.352 -12.236 1.00 0.00 H new ATOM 0 HG23 ILE A 74 -7.420 -2.188 -12.654 1.00 0.00 H new ATOM 0 HD11 ILE A 74 -6.510 -6.399 -12.507 1.00 0.00 H new ATOM 0 HD12 ILE A 74 -5.052 -5.503 -12.017 1.00 0.00 H new ATOM 0 HD13 ILE A 74 -6.660 -4.933 -11.509 1.00 0.00 H new ATOM 637 N SER A 75 -6.930 -2.878 -16.824 1.00 0.00 N ATOM 638 CA SER A 75 -8.113 -3.086 -17.637 1.00 0.00 C ATOM 639 C SER A 75 -8.536 -4.552 -17.564 1.00 0.00 C ATOM 640 O SER A 75 -8.341 -5.324 -18.509 1.00 0.00 O ATOM 641 CB SER A 75 -7.847 -2.652 -19.081 1.00 0.00 C ATOM 642 OG SER A 75 -7.392 -1.310 -19.134 1.00 0.00 O ATOM 0 H SER A 75 -6.050 -3.034 -17.315 1.00 0.00 H new ATOM 0 HA SER A 75 -8.930 -2.475 -17.253 1.00 0.00 H new ATOM 0 HB2 SER A 75 -7.103 -3.310 -19.531 1.00 0.00 H new ATOM 0 HB3 SER A 75 -8.759 -2.754 -19.669 1.00 0.00 H new ATOM 0 HG SER A 75 -7.228 -1.057 -20.066 1.00 0.00 H new ATOM 648 N LEU A 76 -9.055 -4.933 -16.398 1.00 0.00 N ATOM 649 CA LEU A 76 -9.468 -6.303 -16.130 1.00 0.00 C ATOM 650 C LEU A 76 -10.815 -6.547 -16.794 1.00 0.00 C ATOM 651 O LEU A 76 -11.814 -5.929 -16.422 1.00 0.00 O ATOM 652 CB LEU A 76 -9.527 -6.533 -14.602 1.00 0.00 C ATOM 653 CG LEU A 76 -9.469 -7.994 -14.097 1.00 0.00 C ATOM 654 CD1 LEU A 76 -9.027 -8.012 -12.645 1.00 0.00 C ATOM 655 CD2 LEU A 76 -10.817 -8.698 -14.209 1.00 0.00 C ATOM 0 H LEU A 76 -9.200 -4.297 -15.614 1.00 0.00 H new ATOM 0 HA LEU A 76 -8.750 -7.012 -16.542 1.00 0.00 H new ATOM 0 HB2 LEU A 76 -8.700 -5.987 -14.147 1.00 0.00 H new ATOM 0 HB3 LEU A 76 -10.448 -6.085 -14.230 1.00 0.00 H new ATOM 0 HG LEU A 76 -8.756 -8.527 -14.727 1.00 0.00 H new ATOM 0 HD11 LEU A 76 -8.986 -9.042 -12.290 1.00 0.00 H new ATOM 0 HD12 LEU A 76 -8.039 -7.559 -12.560 1.00 0.00 H new ATOM 0 HD13 LEU A 76 -9.738 -7.448 -12.041 1.00 0.00 H new ATOM 0 HD21 LEU A 76 -10.725 -9.720 -13.842 1.00 0.00 H new ATOM 0 HD22 LEU A 76 -11.557 -8.164 -13.613 1.00 0.00 H new ATOM 0 HD23 LEU A 76 -11.134 -8.714 -15.252 1.00 0.00 H new ATOM 667 N ASP A 77 -10.822 -7.434 -17.788 1.00 0.00 N ATOM 668 CA ASP A 77 -12.043 -7.782 -18.503 1.00 0.00 C ATOM 669 C ASP A 77 -12.916 -8.675 -17.629 1.00 0.00 C ATOM 670 O ASP A 77 -12.617 -9.850 -17.413 1.00 0.00 O ATOM 671 CB ASP A 77 -11.707 -8.467 -19.832 1.00 0.00 C ATOM 672 CG ASP A 77 -12.931 -8.712 -20.706 1.00 0.00 C ATOM 673 OD1 ASP A 77 -13.349 -7.783 -21.429 1.00 0.00 O ATOM 674 OD2 ASP A 77 -13.472 -9.835 -20.684 1.00 0.00 O ATOM 0 H ASP A 77 -9.990 -7.925 -18.116 1.00 0.00 H new ATOM 0 HA ASP A 77 -12.598 -6.872 -18.729 1.00 0.00 H new ATOM 0 HB2 ASP A 77 -10.994 -7.852 -20.381 1.00 0.00 H new ATOM 0 HB3 ASP A 77 -11.217 -9.419 -19.629 1.00 0.00 H new ATOM 679 N GLN A 78 -13.957 -8.071 -17.084 1.00 0.00 N ATOM 680 CA GLN A 78 -14.875 -8.746 -16.195 1.00 0.00 C ATOM 681 C GLN A 78 -16.263 -8.764 -16.820 1.00 0.00 C ATOM 682 O GLN A 78 -16.673 -7.796 -17.465 1.00 0.00 O ATOM 683 CB GLN A 78 -14.894 -8.025 -14.834 1.00 0.00 C ATOM 684 CG GLN A 78 -15.792 -8.676 -13.782 1.00 0.00 C ATOM 685 CD GLN A 78 -15.779 -7.944 -12.456 1.00 0.00 C ATOM 686 OE1 GLN A 78 -14.775 -7.343 -12.070 1.00 0.00 O ATOM 687 NE2 GLN A 78 -16.891 -7.989 -11.743 1.00 0.00 N ATOM 0 H GLN A 78 -14.187 -7.091 -17.249 1.00 0.00 H new ATOM 0 HA GLN A 78 -14.553 -9.775 -16.037 1.00 0.00 H new ATOM 0 HB2 GLN A 78 -13.876 -7.981 -14.447 1.00 0.00 H new ATOM 0 HB3 GLN A 78 -15.222 -6.997 -14.987 1.00 0.00 H new ATOM 0 HG2 GLN A 78 -16.814 -8.715 -14.159 1.00 0.00 H new ATOM 0 HG3 GLN A 78 -15.471 -9.706 -13.625 1.00 0.00 H new ATOM 0 HE21 GLN A 78 -17.703 -8.497 -12.095 1.00 0.00 H new ATOM 0 HE22 GLN A 78 -16.938 -7.516 -10.840 1.00 0.00 H new ATOM 696 N GLN A 79 -16.965 -9.872 -16.649 1.00 0.00 N ATOM 697 CA GLN A 79 -18.331 -9.987 -17.112 1.00 0.00 C ATOM 698 C GLN A 79 -19.276 -9.901 -15.912 1.00 0.00 C ATOM 699 O GLN A 79 -19.775 -10.949 -15.455 1.00 0.00 O ATOM 700 CB GLN A 79 -18.533 -11.305 -17.880 1.00 0.00 C ATOM 701 CG GLN A 79 -17.588 -11.496 -19.061 1.00 0.00 C ATOM 702 CD GLN A 79 -17.754 -10.447 -20.144 1.00 0.00 C ATOM 703 OE1 GLN A 79 -18.850 -9.933 -20.380 1.00 0.00 O ATOM 704 NE2 GLN A 79 -16.656 -10.105 -20.793 1.00 0.00 N ATOM 705 OXT GLN A 79 -19.468 -8.783 -15.396 1.00 0.00 O ATOM 0 H GLN A 79 -16.605 -10.708 -16.189 1.00 0.00 H new ATOM 0 HA GLN A 79 -18.552 -9.170 -17.798 1.00 0.00 H new ATOM 0 HB2 GLN A 79 -18.404 -12.138 -17.189 1.00 0.00 H new ATOM 0 HB3 GLN A 79 -19.560 -11.347 -18.242 1.00 0.00 H new ATOM 0 HG2 GLN A 79 -16.560 -11.475 -18.700 1.00 0.00 H new ATOM 0 HG3 GLN A 79 -17.754 -12.483 -19.493 1.00 0.00 H new ATOM 0 HE21 GLN A 79 -15.769 -10.555 -20.567 1.00 0.00 H new ATOM 0 HE22 GLN A 79 -16.695 -9.391 -21.520 1.00 0.00 H new TER 714 GLN A 79 HETATM 715 ZN ZN A 80 -1.471 -6.002 1.648 1.00 0.00 ZN