USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=12 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 78 GLN : amide:sc= -1.78! C(o=-2!,f=-2.4!) USER MOD Set 1.2: A 79 GLN : amide:sc= -0.179 K(o=-2,f=-2.9) USER MOD Set 2.1: A 41 ASN : amide:sc= 0.131 K(o=-0.0011,f=-0.51) USER MOD Set 2.2: A 65 ASN : amide:sc= -0.132 K(o=-0.0011,f=-0.51) USER MOD Single : A 33 ASN : amide:sc= 0 K(o=0,f=-0.63) USER MOD Single : A 34 MET CE :methyl 153:sc= 0 (180deg=-1.23) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 ASN : amide:sc= -0.0911 K(o=-0.091,f=-1.7!) USER MOD Single : A 47 SER OG : rot 130:sc= 0.0251 USER MOD Single : A 48 THR OG1 : rot -33:sc= 0.62 USER MOD Single : A 50 GLN :FLIP amide:sc= -0.012 F(o=-1,f=-0.012) USER MOD Single : A 52 HIS : no HE2:sc= -0.448 K(o=-0.45,f=-2.2!) USER MOD Single : A 56 MET CE :methyl -164:sc=-0.00584 (180deg=-0.205) USER MOD Single : A 57 LYS NZ :NH3+ -166:sc= 0.868 (180deg=0.493) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 SER OG : rot 180:sc= 0.034 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= 0.323 K(o=0.32,f=-0.55) USER MOD Single : A 75 SER OG : rot 180:sc= 0.0204 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 33 -2.002 17.200 4.724 1.00 0.00 N ATOM 2 CA ASN A 33 -1.685 15.824 5.078 1.00 0.00 C ATOM 3 C ASN A 33 -1.411 15.031 3.804 1.00 0.00 C ATOM 4 O ASN A 33 -2.088 15.223 2.793 1.00 0.00 O ATOM 5 CB ASN A 33 -2.851 15.196 5.860 1.00 0.00 C ATOM 6 CG ASN A 33 -2.531 13.827 6.434 1.00 0.00 C ATOM 7 OD1 ASN A 33 -1.396 13.529 6.801 1.00 0.00 O ATOM 8 ND2 ASN A 33 -3.536 12.981 6.511 1.00 0.00 N ATOM 0 HA ASN A 33 -0.799 15.805 5.712 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -3.134 15.865 6.673 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -3.715 15.112 5.201 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -3.386 12.044 6.885 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -4.465 13.262 6.197 1.00 0.00 H new ATOM 15 N MET A 34 -0.422 14.154 3.847 1.00 0.00 N ATOM 16 CA MET A 34 -0.078 13.345 2.695 1.00 0.00 C ATOM 17 C MET A 34 -0.635 11.930 2.840 1.00 0.00 C ATOM 18 O MET A 34 -0.152 11.146 3.655 1.00 0.00 O ATOM 19 CB MET A 34 1.442 13.311 2.502 1.00 0.00 C ATOM 20 CG MET A 34 1.897 12.510 1.293 1.00 0.00 C ATOM 21 SD MET A 34 1.169 13.097 -0.244 1.00 0.00 S ATOM 22 CE MET A 34 1.842 11.915 -1.402 1.00 0.00 C ATOM 0 H MET A 34 0.156 13.986 4.670 1.00 0.00 H new ATOM 0 HA MET A 34 -0.529 13.796 1.811 1.00 0.00 H new ATOM 0 HB2 MET A 34 1.808 14.333 2.406 1.00 0.00 H new ATOM 0 HB3 MET A 34 1.902 12.891 3.397 1.00 0.00 H new ATOM 0 HG2 MET A 34 2.983 12.559 1.218 1.00 0.00 H new ATOM 0 HG3 MET A 34 1.635 11.462 1.437 1.00 0.00 H new ATOM 0 HE1 MET A 34 1.168 11.815 -2.253 1.00 0.00 H new ATOM 0 HE2 MET A 34 2.816 12.260 -1.749 1.00 0.00 H new ATOM 0 HE3 MET A 34 1.953 10.948 -0.912 1.00 0.00 H new ATOM 32 N THR A 35 -1.668 11.633 2.058 1.00 0.00 N ATOM 33 CA THR A 35 -2.215 10.287 1.977 1.00 0.00 C ATOM 34 C THR A 35 -2.223 9.814 0.529 1.00 0.00 C ATOM 35 O THR A 35 -2.423 10.608 -0.390 1.00 0.00 O ATOM 36 CB THR A 35 -3.649 10.157 2.565 1.00 0.00 C ATOM 37 OG1 THR A 35 -4.531 11.151 2.026 1.00 0.00 O ATOM 38 CG2 THR A 35 -3.647 10.252 4.080 1.00 0.00 C ATOM 0 H THR A 35 -2.145 12.314 1.467 1.00 0.00 H new ATOM 0 HA THR A 35 -1.564 9.660 2.587 1.00 0.00 H new ATOM 0 HB THR A 35 -4.012 9.170 2.278 1.00 0.00 H new ATOM 0 HG1 THR A 35 -5.424 11.041 2.414 1.00 0.00 H new ATOM 0 HG21 THR A 35 -4.667 10.157 4.452 1.00 0.00 H new ATOM 0 HG22 THR A 35 -3.034 9.452 4.494 1.00 0.00 H new ATOM 0 HG23 THR A 35 -3.239 11.216 4.384 1.00 0.00 H new ATOM 46 N VAL A 36 -1.967 8.525 0.353 1.00 0.00 N ATOM 47 CA VAL A 36 -1.991 7.857 -0.946 1.00 0.00 C ATOM 48 C VAL A 36 -2.677 6.499 -0.825 1.00 0.00 C ATOM 49 O VAL A 36 -2.764 5.929 0.261 1.00 0.00 O ATOM 50 CB VAL A 36 -0.571 7.623 -1.542 1.00 0.00 C ATOM 51 CG1 VAL A 36 -0.015 8.883 -2.173 1.00 0.00 C ATOM 52 CG2 VAL A 36 0.398 7.096 -0.488 1.00 0.00 C ATOM 0 H VAL A 36 -1.732 7.899 1.124 1.00 0.00 H new ATOM 0 HA VAL A 36 -2.537 8.522 -1.615 1.00 0.00 H new ATOM 0 HB VAL A 36 -0.678 6.868 -2.321 1.00 0.00 H new ATOM 0 HG11 VAL A 36 0.977 8.680 -2.578 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -0.675 9.209 -2.977 1.00 0.00 H new ATOM 0 HG13 VAL A 36 0.054 9.667 -1.419 1.00 0.00 H new ATOM 0 HG21 VAL A 36 1.379 6.944 -0.939 1.00 0.00 H new ATOM 0 HG22 VAL A 36 0.480 7.818 0.324 1.00 0.00 H new ATOM 0 HG23 VAL A 36 0.029 6.149 -0.095 1.00 0.00 H new ATOM 62 N ASP A 37 -3.149 5.988 -1.941 1.00 0.00 N ATOM 63 CA ASP A 37 -3.711 4.653 -1.998 1.00 0.00 C ATOM 64 C ASP A 37 -2.657 3.705 -2.530 1.00 0.00 C ATOM 65 O ASP A 37 -2.018 3.995 -3.530 1.00 0.00 O ATOM 66 CB ASP A 37 -4.939 4.634 -2.888 1.00 0.00 C ATOM 67 CG ASP A 37 -5.744 3.367 -2.708 1.00 0.00 C ATOM 68 OD1 ASP A 37 -6.559 3.312 -1.760 1.00 0.00 O ATOM 69 OD2 ASP A 37 -5.565 2.428 -3.501 1.00 0.00 O ATOM 0 H ASP A 37 -3.155 6.483 -2.833 1.00 0.00 H new ATOM 0 HA ASP A 37 -4.016 4.339 -1.000 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -5.565 5.497 -2.662 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -4.634 4.726 -3.930 1.00 0.00 H new ATOM 74 N ILE A 38 -2.449 2.604 -1.837 1.00 0.00 N ATOM 75 CA ILE A 38 -1.434 1.626 -2.220 1.00 0.00 C ATOM 76 C ILE A 38 -2.017 0.222 -2.291 1.00 0.00 C ATOM 77 O ILE A 38 -2.611 -0.269 -1.342 1.00 0.00 O ATOM 78 CB ILE A 38 -0.228 1.610 -1.245 1.00 0.00 C ATOM 79 CG1 ILE A 38 -0.709 1.640 0.216 1.00 0.00 C ATOM 80 CG2 ILE A 38 0.707 2.772 -1.533 1.00 0.00 C ATOM 81 CD1 ILE A 38 0.272 1.063 1.192 1.00 0.00 C ATOM 0 H ILE A 38 -2.972 2.357 -0.997 1.00 0.00 H new ATOM 0 HA ILE A 38 -1.083 1.933 -3.205 1.00 0.00 H new ATOM 0 HB ILE A 38 0.325 0.684 -1.398 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -0.922 2.672 0.497 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -1.647 1.090 0.291 1.00 0.00 H new ATOM 0 HG21 ILE A 38 1.547 2.744 -0.839 1.00 0.00 H new ATOM 0 HG22 ILE A 38 1.078 2.696 -2.555 1.00 0.00 H new ATOM 0 HG23 ILE A 38 0.168 3.712 -1.412 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -0.140 1.121 2.199 1.00 0.00 H new ATOM 0 HD12 ILE A 38 0.467 0.021 0.939 1.00 0.00 H new ATOM 0 HD13 ILE A 38 1.203 1.627 1.148 1.00 0.00 H new ATOM 93 N LEU A 39 -1.793 -0.433 -3.405 1.00 0.00 N ATOM 94 CA LEU A 39 -2.339 -1.744 -3.660 1.00 0.00 C ATOM 95 C LEU A 39 -1.206 -2.757 -3.674 1.00 0.00 C ATOM 96 O LEU A 39 -0.275 -2.622 -4.452 1.00 0.00 O ATOM 97 CB LEU A 39 -3.079 -1.710 -5.007 1.00 0.00 C ATOM 98 CG LEU A 39 -4.199 -2.732 -5.216 1.00 0.00 C ATOM 99 CD1 LEU A 39 -5.183 -2.186 -6.223 1.00 0.00 C ATOM 100 CD2 LEU A 39 -3.662 -4.063 -5.704 1.00 0.00 C ATOM 0 H LEU A 39 -1.221 -0.067 -4.167 1.00 0.00 H new ATOM 0 HA LEU A 39 -3.045 -2.034 -2.882 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -3.503 -0.714 -5.135 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -2.344 -1.848 -5.800 1.00 0.00 H new ATOM 0 HG LEU A 39 -4.688 -2.902 -4.257 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -5.984 -2.909 -6.377 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -5.604 -1.252 -5.851 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -4.672 -2.003 -7.168 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -4.488 -4.761 -5.840 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -3.147 -3.921 -6.654 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -2.964 -4.465 -4.969 1.00 0.00 H new ATOM 112 N CYS A 40 -1.296 -3.764 -2.797 1.00 0.00 N ATOM 113 CA CYS A 40 -0.236 -4.773 -2.627 1.00 0.00 C ATOM 114 C CYS A 40 0.031 -5.591 -3.874 1.00 0.00 C ATOM 115 O CYS A 40 -0.868 -5.892 -4.659 1.00 0.00 O ATOM 116 CB CYS A 40 -0.581 -5.762 -1.529 1.00 0.00 C ATOM 117 SG CYS A 40 0.100 -5.409 0.111 1.00 0.00 S ATOM 0 H CYS A 40 -2.101 -3.905 -2.186 1.00 0.00 H new ATOM 0 HA CYS A 40 0.651 -4.190 -2.380 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.666 -5.815 -1.445 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -0.237 -6.749 -1.837 1.00 0.00 H new ATOM 122 N ASN A 41 1.281 -5.980 -4.004 1.00 0.00 N ATOM 123 CA ASN A 41 1.693 -6.938 -5.011 1.00 0.00 C ATOM 124 C ASN A 41 1.484 -8.361 -4.476 1.00 0.00 C ATOM 125 O ASN A 41 1.364 -9.308 -5.250 1.00 0.00 O ATOM 126 CB ASN A 41 3.170 -6.717 -5.371 1.00 0.00 C ATOM 127 CG ASN A 41 3.471 -5.309 -5.879 1.00 0.00 C ATOM 128 OD1 ASN A 41 2.638 -4.661 -6.512 1.00 0.00 O ATOM 129 ND2 ASN A 41 4.668 -4.819 -5.597 1.00 0.00 N ATOM 0 H ASN A 41 2.042 -5.642 -3.415 1.00 0.00 H new ATOM 0 HA ASN A 41 1.092 -6.802 -5.910 1.00 0.00 H new ATOM 0 HB2 ASN A 41 3.783 -6.916 -4.492 1.00 0.00 H new ATOM 0 HB3 ASN A 41 3.462 -7.439 -6.133 1.00 0.00 H new ATOM 0 HD21 ASN A 41 4.921 -3.880 -5.906 1.00 0.00 H new ATOM 0 HD22 ASN A 41 5.338 -5.380 -5.070 1.00 0.00 H new ATOM 136 N ASP A 42 1.424 -8.487 -3.138 1.00 0.00 N ATOM 137 CA ASP A 42 1.302 -9.785 -2.474 1.00 0.00 C ATOM 138 C ASP A 42 -0.153 -10.168 -2.149 1.00 0.00 C ATOM 139 O ASP A 42 -0.626 -11.208 -2.603 1.00 0.00 O ATOM 140 CB ASP A 42 2.171 -9.805 -1.193 1.00 0.00 C ATOM 141 CG ASP A 42 1.971 -8.599 -0.277 1.00 0.00 C ATOM 142 OD1 ASP A 42 2.628 -7.579 -0.493 1.00 0.00 O ATOM 143 OD2 ASP A 42 1.140 -8.665 0.647 1.00 0.00 O ATOM 0 H ASP A 42 1.459 -7.695 -2.496 1.00 0.00 H new ATOM 0 HA ASP A 42 1.663 -10.536 -3.176 1.00 0.00 H new ATOM 0 HB2 ASP A 42 1.949 -10.713 -0.632 1.00 0.00 H new ATOM 0 HB3 ASP A 42 3.221 -9.857 -1.481 1.00 0.00 H new ATOM 148 N CYS A 43 -0.871 -9.320 -1.395 1.00 0.00 N ATOM 149 CA CYS A 43 -2.224 -9.658 -0.940 1.00 0.00 C ATOM 150 C CYS A 43 -3.274 -9.070 -1.872 1.00 0.00 C ATOM 151 O CYS A 43 -4.461 -9.354 -1.715 1.00 0.00 O ATOM 152 CB CYS A 43 -2.455 -9.205 0.533 1.00 0.00 C ATOM 153 SG CYS A 43 -2.958 -7.451 0.804 1.00 0.00 S ATOM 0 H CYS A 43 -0.539 -8.405 -1.091 1.00 0.00 H new ATOM 0 HA CYS A 43 -2.325 -10.743 -0.967 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -3.220 -9.847 0.968 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -1.535 -9.383 1.090 1.00 0.00 H new ATOM 158 N ASN A 44 -2.797 -8.272 -2.862 1.00 0.00 N ATOM 159 CA ASN A 44 -3.620 -7.561 -3.860 1.00 0.00 C ATOM 160 C ASN A 44 -4.716 -6.684 -3.225 1.00 0.00 C ATOM 161 O ASN A 44 -5.768 -6.448 -3.819 1.00 0.00 O ATOM 162 CB ASN A 44 -4.204 -8.546 -4.878 1.00 0.00 C ATOM 163 CG ASN A 44 -3.143 -9.134 -5.789 1.00 0.00 C ATOM 164 OD1 ASN A 44 -1.995 -9.374 -5.403 1.00 0.00 O ATOM 165 ND2 ASN A 44 -3.511 -9.341 -7.018 1.00 0.00 N ATOM 0 H ASN A 44 -1.799 -8.104 -2.987 1.00 0.00 H new ATOM 0 HA ASN A 44 -2.957 -6.873 -4.385 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -4.712 -9.352 -4.349 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -4.956 -8.037 -5.482 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -2.844 -9.712 -7.695 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -4.467 -9.133 -7.306 1.00 0.00 H new ATOM 172 N GLY A 45 -4.418 -6.162 -2.041 1.00 0.00 N ATOM 173 CA GLY A 45 -5.348 -5.326 -1.324 1.00 0.00 C ATOM 174 C GLY A 45 -4.834 -3.920 -1.193 1.00 0.00 C ATOM 175 O GLY A 45 -3.656 -3.706 -0.881 1.00 0.00 O ATOM 0 H GLY A 45 -3.530 -6.310 -1.562 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -6.307 -5.318 -1.843 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -5.526 -5.744 -0.333 1.00 0.00 H new ATOM 179 N ARG A 46 -5.721 -2.975 -1.430 1.00 0.00 N ATOM 180 CA ARG A 46 -5.381 -1.566 -1.405 1.00 0.00 C ATOM 181 C ARG A 46 -5.861 -0.887 -0.129 1.00 0.00 C ATOM 182 O ARG A 46 -6.885 -1.252 0.450 1.00 0.00 O ATOM 183 CB ARG A 46 -5.929 -0.846 -2.639 1.00 0.00 C ATOM 184 CG ARG A 46 -7.389 -1.124 -2.942 1.00 0.00 C ATOM 185 CD ARG A 46 -7.961 -0.095 -3.892 1.00 0.00 C ATOM 186 NE ARG A 46 -8.202 1.175 -3.220 1.00 0.00 N ATOM 187 CZ ARG A 46 -9.398 1.709 -2.997 1.00 0.00 C ATOM 188 NH1 ARG A 46 -10.499 1.101 -3.419 1.00 0.00 N ATOM 189 NH2 ARG A 46 -9.484 2.870 -2.370 1.00 0.00 N ATOM 0 H ARG A 46 -6.700 -3.162 -1.646 1.00 0.00 H new ATOM 0 HA ARG A 46 -4.293 -1.499 -1.422 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -5.799 0.228 -2.503 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -5.332 -1.133 -3.505 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -7.489 -2.118 -3.377 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -7.961 -1.123 -2.014 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -7.273 0.057 -4.723 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -8.894 -0.467 -4.315 1.00 0.00 H new ATOM 0 HE ARG A 46 -7.388 1.696 -2.895 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -10.432 0.215 -3.920 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -11.412 1.520 -3.243 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -8.637 3.347 -2.062 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -10.398 3.288 -2.194 1.00 0.00 H new ATOM 203 N SER A 47 -5.078 0.086 0.313 1.00 0.00 N ATOM 204 CA SER A 47 -5.342 0.827 1.538 1.00 0.00 C ATOM 205 C SER A 47 -4.964 2.291 1.349 1.00 0.00 C ATOM 206 O SER A 47 -3.882 2.589 0.841 1.00 0.00 O ATOM 207 CB SER A 47 -4.526 0.236 2.699 1.00 0.00 C ATOM 208 OG SER A 47 -4.792 -1.149 2.879 1.00 0.00 O ATOM 0 H SER A 47 -4.233 0.386 -0.173 1.00 0.00 H new ATOM 0 HA SER A 47 -6.404 0.753 1.771 1.00 0.00 H new ATOM 0 HB2 SER A 47 -3.463 0.380 2.507 1.00 0.00 H new ATOM 0 HB3 SER A 47 -4.759 0.774 3.618 1.00 0.00 H new ATOM 0 HG SER A 47 -3.946 -1.642 2.923 1.00 0.00 H new ATOM 214 N THR A 48 -5.853 3.205 1.733 1.00 0.00 N ATOM 215 CA THR A 48 -5.523 4.624 1.716 1.00 0.00 C ATOM 216 C THR A 48 -4.908 5.006 3.056 1.00 0.00 C ATOM 217 O THR A 48 -5.587 5.047 4.084 1.00 0.00 O ATOM 218 CB THR A 48 -6.757 5.510 1.442 1.00 0.00 C ATOM 219 OG1 THR A 48 -7.580 4.906 0.433 1.00 0.00 O ATOM 220 CG2 THR A 48 -6.332 6.898 0.972 1.00 0.00 C ATOM 0 H THR A 48 -6.796 2.990 2.056 1.00 0.00 H new ATOM 0 HA THR A 48 -4.816 4.794 0.904 1.00 0.00 H new ATOM 0 HB THR A 48 -7.319 5.605 2.371 1.00 0.00 H new ATOM 0 HG1 THR A 48 -7.014 4.419 -0.202 1.00 0.00 H new ATOM 0 HG21 THR A 48 -7.217 7.506 0.785 1.00 0.00 H new ATOM 0 HG22 THR A 48 -5.723 7.372 1.742 1.00 0.00 H new ATOM 0 HG23 THR A 48 -5.752 6.809 0.053 1.00 0.00 H new ATOM 228 N VAL A 49 -3.614 5.272 3.026 1.00 0.00 N ATOM 229 CA VAL A 49 -2.821 5.538 4.225 1.00 0.00 C ATOM 230 C VAL A 49 -1.922 6.736 4.009 1.00 0.00 C ATOM 231 O VAL A 49 -1.824 7.235 2.898 1.00 0.00 O ATOM 232 CB VAL A 49 -1.930 4.334 4.631 1.00 0.00 C ATOM 233 CG1 VAL A 49 -2.768 3.213 5.219 1.00 0.00 C ATOM 234 CG2 VAL A 49 -1.106 3.837 3.444 1.00 0.00 C ATOM 0 H VAL A 49 -3.074 5.311 2.162 1.00 0.00 H new ATOM 0 HA VAL A 49 -3.536 5.728 5.026 1.00 0.00 H new ATOM 0 HB VAL A 49 -1.237 4.674 5.400 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -2.120 2.381 5.495 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -3.291 3.575 6.104 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -3.495 2.876 4.480 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -0.491 2.993 3.756 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -1.775 3.522 2.643 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -0.464 4.641 3.085 1.00 0.00 H new ATOM 244 N GLN A 50 -1.264 7.184 5.070 1.00 0.00 N ATOM 245 CA GLN A 50 -0.263 8.236 4.956 1.00 0.00 C ATOM 246 C GLN A 50 1.007 7.673 4.324 1.00 0.00 C ATOM 247 O GLN A 50 1.310 6.479 4.471 1.00 0.00 O ATOM 248 CB GLN A 50 0.064 8.839 6.324 1.00 0.00 C ATOM 249 CG GLN A 50 -1.106 9.561 6.977 1.00 0.00 C ATOM 250 CD GLN A 50 -0.732 10.269 8.271 1.00 0.00 C ATOM 251 OE1 GLN A 50 0.490 10.767 8.363 1.00 0.00 O flip ATOM 252 NE2 GLN A 50 -1.548 10.384 9.180 1.00 0.00 N flip ATOM 0 H GLN A 50 -1.405 6.836 6.018 1.00 0.00 H new ATOM 0 HA GLN A 50 -0.669 9.026 4.324 1.00 0.00 H new ATOM 0 HB2 GLN A 50 0.404 8.044 6.988 1.00 0.00 H new ATOM 0 HB3 GLN A 50 0.893 9.538 6.213 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -1.510 10.291 6.276 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -1.899 8.842 7.181 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -2.483 9.989 9.079 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -1.291 10.875 10.037 1.00 0.00 H new ATOM 261 N PHE A 51 1.730 8.526 3.595 1.00 0.00 N ATOM 262 CA PHE A 51 2.987 8.131 2.973 1.00 0.00 C ATOM 263 C PHE A 51 4.065 7.956 4.040 1.00 0.00 C ATOM 264 O PHE A 51 4.562 8.923 4.627 1.00 0.00 O ATOM 265 CB PHE A 51 3.413 9.154 1.894 1.00 0.00 C ATOM 266 CG PHE A 51 4.791 8.922 1.305 1.00 0.00 C ATOM 267 CD1 PHE A 51 5.020 7.896 0.409 1.00 0.00 C ATOM 268 CD2 PHE A 51 5.858 9.735 1.661 1.00 0.00 C ATOM 269 CE1 PHE A 51 6.280 7.673 -0.111 1.00 0.00 C ATOM 270 CE2 PHE A 51 7.121 9.516 1.145 1.00 0.00 C ATOM 271 CZ PHE A 51 7.329 8.486 0.254 1.00 0.00 C ATOM 0 H PHE A 51 1.462 9.495 3.423 1.00 0.00 H new ATOM 0 HA PHE A 51 2.848 7.173 2.472 1.00 0.00 H new ATOM 0 HB2 PHE A 51 2.681 9.135 1.087 1.00 0.00 H new ATOM 0 HB3 PHE A 51 3.383 10.153 2.329 1.00 0.00 H new ATOM 0 HD1 PHE A 51 4.201 7.258 0.110 1.00 0.00 H new ATOM 0 HD2 PHE A 51 5.699 10.550 2.351 1.00 0.00 H new ATOM 0 HE1 PHE A 51 6.442 6.861 -0.804 1.00 0.00 H new ATOM 0 HE2 PHE A 51 7.943 10.151 1.440 1.00 0.00 H new ATOM 0 HZ PHE A 51 8.313 8.317 -0.157 1.00 0.00 H new ATOM 281 N HIS A 52 4.364 6.703 4.327 1.00 0.00 N ATOM 282 CA HIS A 52 5.511 6.371 5.137 1.00 0.00 C ATOM 283 C HIS A 52 6.701 6.208 4.202 1.00 0.00 C ATOM 284 O HIS A 52 6.651 5.439 3.240 1.00 0.00 O ATOM 285 CB HIS A 52 5.258 5.111 5.989 1.00 0.00 C ATOM 286 CG HIS A 52 6.339 4.819 6.992 1.00 0.00 C ATOM 287 ND1 HIS A 52 6.942 3.592 7.106 1.00 0.00 N ATOM 288 CD2 HIS A 52 6.897 5.594 7.949 1.00 0.00 C ATOM 289 CE1 HIS A 52 7.828 3.626 8.074 1.00 0.00 C ATOM 290 NE2 HIS A 52 7.822 4.826 8.609 1.00 0.00 N ATOM 0 H HIS A 52 3.824 5.899 4.008 1.00 0.00 H new ATOM 0 HA HIS A 52 5.714 7.168 5.852 1.00 0.00 H new ATOM 0 HB2 HIS A 52 4.311 5.226 6.516 1.00 0.00 H new ATOM 0 HB3 HIS A 52 5.152 4.253 5.326 1.00 0.00 H new ATOM 0 HD1 HIS A 52 6.734 2.778 6.527 1.00 0.00 H new ATOM 0 HD2 HIS A 52 6.658 6.627 8.156 1.00 0.00 H new ATOM 0 HE1 HIS A 52 8.458 2.804 8.380 1.00 0.00 H new ATOM 299 N ILE A 53 7.749 6.970 4.485 1.00 0.00 N ATOM 300 CA ILE A 53 8.924 7.080 3.617 1.00 0.00 C ATOM 301 C ILE A 53 9.720 5.764 3.604 1.00 0.00 C ATOM 302 O ILE A 53 10.273 5.369 2.580 1.00 0.00 O ATOM 303 CB ILE A 53 9.855 8.259 4.054 1.00 0.00 C ATOM 304 CG1 ILE A 53 9.060 9.550 4.353 1.00 0.00 C ATOM 305 CG2 ILE A 53 10.899 8.556 2.980 1.00 0.00 C ATOM 306 CD1 ILE A 53 8.650 9.728 5.808 1.00 0.00 C ATOM 0 H ILE A 53 7.812 7.537 5.331 1.00 0.00 H new ATOM 0 HA ILE A 53 8.562 7.287 2.610 1.00 0.00 H new ATOM 0 HB ILE A 53 10.350 7.938 4.971 1.00 0.00 H new ATOM 0 HG12 ILE A 53 9.662 10.408 4.053 1.00 0.00 H new ATOM 0 HG13 ILE A 53 8.163 9.558 3.734 1.00 0.00 H new ATOM 0 HG21 ILE A 53 11.534 9.379 3.307 1.00 0.00 H new ATOM 0 HG22 ILE A 53 11.511 7.670 2.813 1.00 0.00 H new ATOM 0 HG23 ILE A 53 10.398 8.831 2.052 1.00 0.00 H new ATOM 0 HD11 ILE A 53 8.098 10.661 5.919 1.00 0.00 H new ATOM 0 HD12 ILE A 53 8.018 8.894 6.113 1.00 0.00 H new ATOM 0 HD13 ILE A 53 9.540 9.757 6.436 1.00 0.00 H new ATOM 318 N LEU A 54 9.714 5.061 4.737 1.00 0.00 N ATOM 319 CA LEU A 54 10.413 3.779 4.864 1.00 0.00 C ATOM 320 C LEU A 54 9.489 2.589 4.522 1.00 0.00 C ATOM 321 O LEU A 54 9.789 1.445 4.860 1.00 0.00 O ATOM 322 CB LEU A 54 10.962 3.631 6.290 1.00 0.00 C ATOM 323 CG LEU A 54 11.944 4.721 6.746 1.00 0.00 C ATOM 324 CD1 LEU A 54 12.291 4.546 8.214 1.00 0.00 C ATOM 325 CD2 LEU A 54 13.211 4.694 5.903 1.00 0.00 C ATOM 0 H LEU A 54 9.231 5.359 5.585 1.00 0.00 H new ATOM 0 HA LEU A 54 11.237 3.770 4.151 1.00 0.00 H new ATOM 0 HB2 LEU A 54 10.121 3.614 6.983 1.00 0.00 H new ATOM 0 HB3 LEU A 54 11.460 2.664 6.369 1.00 0.00 H new ATOM 0 HG LEU A 54 11.460 5.688 6.613 1.00 0.00 H new ATOM 0 HD11 LEU A 54 12.988 5.327 8.519 1.00 0.00 H new ATOM 0 HD12 LEU A 54 11.383 4.615 8.813 1.00 0.00 H new ATOM 0 HD13 LEU A 54 12.752 3.570 8.365 1.00 0.00 H new ATOM 0 HD21 LEU A 54 13.892 5.474 6.244 1.00 0.00 H new ATOM 0 HD22 LEU A 54 13.694 3.722 6.003 1.00 0.00 H new ATOM 0 HD23 LEU A 54 12.956 4.866 4.857 1.00 0.00 H new ATOM 337 N GLY A 55 8.377 2.863 3.843 1.00 0.00 N ATOM 338 CA GLY A 55 7.478 1.810 3.425 1.00 0.00 C ATOM 339 C GLY A 55 6.051 2.060 3.848 1.00 0.00 C ATOM 340 O GLY A 55 5.732 1.968 5.029 1.00 0.00 O ATOM 0 H GLY A 55 8.085 3.803 3.576 1.00 0.00 H new ATOM 0 HA2 GLY A 55 7.519 1.712 2.340 1.00 0.00 H new ATOM 0 HA3 GLY A 55 7.816 0.862 3.844 1.00 0.00 H new ATOM 344 N MET A 56 5.198 2.352 2.872 1.00 0.00 N ATOM 345 CA MET A 56 3.785 2.674 3.102 1.00 0.00 C ATOM 346 C MET A 56 2.998 1.457 3.589 1.00 0.00 C ATOM 347 O MET A 56 3.061 0.382 3.001 1.00 0.00 O ATOM 348 CB MET A 56 3.171 3.217 1.819 1.00 0.00 C ATOM 349 CG MET A 56 3.642 4.610 1.466 1.00 0.00 C ATOM 350 SD MET A 56 3.242 5.068 -0.227 1.00 0.00 S ATOM 351 CE MET A 56 4.442 4.112 -1.142 1.00 0.00 C ATOM 0 H MET A 56 5.466 2.373 1.888 1.00 0.00 H new ATOM 0 HA MET A 56 3.733 3.431 3.885 1.00 0.00 H new ATOM 0 HB2 MET A 56 3.411 2.542 0.997 1.00 0.00 H new ATOM 0 HB3 MET A 56 2.086 3.224 1.920 1.00 0.00 H new ATOM 0 HG2 MET A 56 3.187 5.327 2.149 1.00 0.00 H new ATOM 0 HG3 MET A 56 4.721 4.672 1.610 1.00 0.00 H new ATOM 0 HE1 MET A 56 4.513 4.495 -2.160 1.00 0.00 H new ATOM 0 HE2 MET A 56 5.415 4.189 -0.657 1.00 0.00 H new ATOM 0 HE3 MET A 56 4.131 3.068 -1.168 1.00 0.00 H new ATOM 361 N LYS A 57 2.228 1.665 4.647 1.00 0.00 N ATOM 362 CA LYS A 57 1.591 0.577 5.377 1.00 0.00 C ATOM 363 C LYS A 57 0.251 0.162 4.767 1.00 0.00 C ATOM 364 O LYS A 57 -0.693 0.926 4.743 1.00 0.00 O ATOM 365 CB LYS A 57 1.414 1.019 6.838 1.00 0.00 C ATOM 366 CG LYS A 57 0.654 0.040 7.723 1.00 0.00 C ATOM 367 CD LYS A 57 0.596 0.514 9.170 1.00 0.00 C ATOM 368 CE LYS A 57 1.964 0.480 9.845 1.00 0.00 C ATOM 369 NZ LYS A 57 2.548 -0.887 9.848 1.00 0.00 N ATOM 0 H LYS A 57 2.027 2.591 5.024 1.00 0.00 H new ATOM 0 HA LYS A 57 2.230 -0.304 5.318 1.00 0.00 H new ATOM 0 HB2 LYS A 57 2.400 1.187 7.272 1.00 0.00 H new ATOM 0 HB3 LYS A 57 0.893 1.976 6.851 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -0.359 -0.085 7.340 1.00 0.00 H new ATOM 0 HG3 LYS A 57 1.134 -0.938 7.680 1.00 0.00 H new ATOM 0 HD2 LYS A 57 0.203 1.530 9.202 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -0.098 -0.114 9.728 1.00 0.00 H new ATOM 0 HE2 LYS A 57 2.640 1.162 9.330 1.00 0.00 H new ATOM 0 HE3 LYS A 57 1.872 0.837 10.871 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 3.349 -0.921 10.510 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 1.825 -1.573 10.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 2.879 -1.125 8.891 1.00 0.00 H new ATOM 383 N CYS A 58 0.188 -1.064 4.265 1.00 0.00 N ATOM 384 CA CYS A 58 -1.087 -1.662 3.882 1.00 0.00 C ATOM 385 C CYS A 58 -1.803 -2.123 5.138 1.00 0.00 C ATOM 386 O CYS A 58 -1.310 -2.991 5.851 1.00 0.00 O ATOM 387 CB CYS A 58 -0.841 -2.822 2.912 1.00 0.00 C ATOM 388 SG CYS A 58 -2.188 -4.042 2.673 1.00 0.00 S ATOM 0 H CYS A 58 1.000 -1.663 4.113 1.00 0.00 H new ATOM 0 HA CYS A 58 -1.716 -0.933 3.371 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -0.598 -2.397 1.938 1.00 0.00 H new ATOM 0 HB3 CYS A 58 0.042 -3.362 3.254 1.00 0.00 H new ATOM 393 N LYS A 59 -2.974 -1.548 5.392 1.00 0.00 N ATOM 394 CA LYS A 59 -3.718 -1.773 6.635 1.00 0.00 C ATOM 395 C LYS A 59 -4.605 -3.040 6.540 1.00 0.00 C ATOM 396 O LYS A 59 -5.644 -3.162 7.183 1.00 0.00 O ATOM 397 CB LYS A 59 -4.549 -0.515 6.926 1.00 0.00 C ATOM 398 CG LYS A 59 -5.018 -0.379 8.377 1.00 0.00 C ATOM 399 CD LYS A 59 -5.862 0.870 8.588 1.00 0.00 C ATOM 400 CE LYS A 59 -7.177 0.820 7.815 1.00 0.00 C ATOM 401 NZ LYS A 59 -7.960 2.073 7.966 1.00 0.00 N ATOM 0 H LYS A 59 -3.438 -0.912 4.744 1.00 0.00 H new ATOM 0 HA LYS A 59 -3.025 -1.950 7.458 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -3.957 0.363 6.666 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -5.423 -0.515 6.275 1.00 0.00 H new ATOM 0 HG2 LYS A 59 -5.597 -1.259 8.655 1.00 0.00 H new ATOM 0 HG3 LYS A 59 -4.151 -0.347 9.037 1.00 0.00 H new ATOM 0 HD2 LYS A 59 -6.073 0.988 9.651 1.00 0.00 H new ATOM 0 HD3 LYS A 59 -5.294 1.746 8.277 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -6.970 0.647 6.759 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -7.772 -0.023 8.166 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -8.845 1.997 7.425 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 -8.180 2.226 8.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 -7.404 2.875 7.608 1.00 0.00 H new ATOM 415 N ILE A 60 -4.162 -4.004 5.739 1.00 0.00 N ATOM 416 CA ILE A 60 -4.827 -5.289 5.632 1.00 0.00 C ATOM 417 C ILE A 60 -3.860 -6.406 6.071 1.00 0.00 C ATOM 418 O ILE A 60 -4.255 -7.323 6.787 1.00 0.00 O ATOM 419 CB ILE A 60 -5.346 -5.556 4.186 1.00 0.00 C ATOM 420 CG1 ILE A 60 -6.115 -4.337 3.650 1.00 0.00 C ATOM 421 CG2 ILE A 60 -6.255 -6.788 4.168 1.00 0.00 C ATOM 422 CD1 ILE A 60 -6.484 -4.425 2.187 1.00 0.00 C ATOM 0 H ILE A 60 -3.335 -3.913 5.150 1.00 0.00 H new ATOM 0 HA ILE A 60 -5.697 -5.277 6.289 1.00 0.00 H new ATOM 0 HB ILE A 60 -4.484 -5.736 3.544 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -7.026 -4.212 4.235 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -5.510 -3.444 3.806 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -6.610 -6.963 3.153 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -5.696 -7.658 4.512 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -7.107 -6.621 4.827 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -7.023 -3.525 1.893 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -5.578 -4.517 1.588 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -7.117 -5.297 2.023 1.00 0.00 H new ATOM 434 N CYS A 61 -2.578 -6.296 5.676 1.00 0.00 N ATOM 435 CA CYS A 61 -1.604 -7.363 5.964 1.00 0.00 C ATOM 436 C CYS A 61 -0.316 -6.849 6.616 1.00 0.00 C ATOM 437 O CYS A 61 0.524 -7.663 6.998 1.00 0.00 O ATOM 438 CB CYS A 61 -1.239 -8.134 4.689 1.00 0.00 C ATOM 439 SG CYS A 61 -0.221 -7.196 3.499 1.00 0.00 S ATOM 0 H CYS A 61 -2.199 -5.497 5.168 1.00 0.00 H new ATOM 0 HA CYS A 61 -2.099 -8.023 6.676 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -0.704 -9.041 4.969 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -2.158 -8.447 4.194 1.00 0.00 H new ATOM 444 N GLU A 62 -0.168 -5.509 6.718 1.00 0.00 N ATOM 445 CA GLU A 62 1.024 -4.829 7.308 1.00 0.00 C ATOM 446 C GLU A 62 2.299 -5.028 6.463 1.00 0.00 C ATOM 447 O GLU A 62 3.418 -4.970 6.975 1.00 0.00 O ATOM 448 CB GLU A 62 1.277 -5.242 8.779 1.00 0.00 C ATOM 449 CG GLU A 62 0.163 -4.867 9.745 1.00 0.00 C ATOM 450 CD GLU A 62 -0.027 -3.373 9.892 1.00 0.00 C ATOM 451 OE1 GLU A 62 -0.784 -2.781 9.097 1.00 0.00 O ATOM 452 OE2 GLU A 62 0.568 -2.787 10.811 1.00 0.00 O ATOM 0 H GLU A 62 -0.878 -4.854 6.391 1.00 0.00 H new ATOM 0 HA GLU A 62 0.784 -3.766 7.299 1.00 0.00 H new ATOM 0 HB2 GLU A 62 1.426 -6.321 8.819 1.00 0.00 H new ATOM 0 HB3 GLU A 62 2.204 -4.780 9.118 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -0.771 -5.313 9.402 1.00 0.00 H new ATOM 0 HG3 GLU A 62 0.380 -5.296 10.723 1.00 0.00 H new ATOM 459 N SER A 63 2.130 -5.229 5.160 1.00 0.00 N ATOM 460 CA SER A 63 3.256 -5.268 4.236 1.00 0.00 C ATOM 461 C SER A 63 3.307 -3.973 3.441 1.00 0.00 C ATOM 462 O SER A 63 2.268 -3.402 3.096 1.00 0.00 O ATOM 463 CB SER A 63 3.153 -6.466 3.283 1.00 0.00 C ATOM 464 OG SER A 63 4.264 -6.535 2.404 1.00 0.00 O ATOM 0 H SER A 63 1.220 -5.368 4.720 1.00 0.00 H new ATOM 0 HA SER A 63 4.172 -5.379 4.816 1.00 0.00 H new ATOM 0 HB2 SER A 63 3.090 -7.387 3.862 1.00 0.00 H new ATOM 0 HB3 SER A 63 2.234 -6.391 2.702 1.00 0.00 H new ATOM 0 HG SER A 63 4.166 -7.311 1.813 1.00 0.00 H new ATOM 470 N TYR A 64 4.514 -3.517 3.161 1.00 0.00 N ATOM 471 CA TYR A 64 4.712 -2.297 2.392 1.00 0.00 C ATOM 472 C TYR A 64 5.056 -2.596 0.933 1.00 0.00 C ATOM 473 O TYR A 64 5.364 -1.681 0.165 1.00 0.00 O ATOM 474 CB TYR A 64 5.781 -1.399 3.046 1.00 0.00 C ATOM 475 CG TYR A 64 7.101 -2.066 3.351 1.00 0.00 C ATOM 476 CD1 TYR A 64 7.306 -2.687 4.569 1.00 0.00 C ATOM 477 CD2 TYR A 64 8.139 -2.064 2.428 1.00 0.00 C ATOM 478 CE1 TYR A 64 8.502 -3.293 4.863 1.00 0.00 C ATOM 479 CE2 TYR A 64 9.341 -2.667 2.715 1.00 0.00 C ATOM 480 CZ TYR A 64 9.519 -3.282 3.933 1.00 0.00 C ATOM 481 OH TYR A 64 10.719 -3.881 4.227 1.00 0.00 O ATOM 0 H TYR A 64 5.377 -3.974 3.455 1.00 0.00 H new ATOM 0 HA TYR A 64 3.768 -1.752 2.394 1.00 0.00 H new ATOM 0 HB2 TYR A 64 5.968 -0.550 2.388 1.00 0.00 H new ATOM 0 HB3 TYR A 64 5.374 -0.999 3.975 1.00 0.00 H new ATOM 0 HD1 TYR A 64 6.512 -2.695 5.301 1.00 0.00 H new ATOM 0 HD2 TYR A 64 8.000 -1.582 1.472 1.00 0.00 H new ATOM 0 HE1 TYR A 64 8.645 -3.776 5.818 1.00 0.00 H new ATOM 0 HE2 TYR A 64 10.140 -2.658 1.989 1.00 0.00 H new ATOM 0 HH TYR A 64 11.328 -3.785 3.465 1.00 0.00 H new ATOM 491 N ASN A 65 4.988 -3.882 0.557 1.00 0.00 N ATOM 492 CA ASN A 65 5.183 -4.311 -0.826 1.00 0.00 C ATOM 493 C ASN A 65 3.926 -3.995 -1.643 1.00 0.00 C ATOM 494 O ASN A 65 2.983 -4.789 -1.715 1.00 0.00 O ATOM 495 CB ASN A 65 5.506 -5.809 -0.863 1.00 0.00 C ATOM 496 CG ASN A 65 5.747 -6.343 -2.262 1.00 0.00 C ATOM 497 OD1 ASN A 65 6.313 -5.669 -3.115 1.00 0.00 O ATOM 498 ND2 ASN A 65 5.274 -7.546 -2.512 1.00 0.00 N ATOM 0 H ASN A 65 4.797 -4.647 1.204 1.00 0.00 H new ATOM 0 HA ASN A 65 6.022 -3.772 -1.265 1.00 0.00 H new ATOM 0 HB2 ASN A 65 6.390 -5.997 -0.254 1.00 0.00 H new ATOM 0 HB3 ASN A 65 4.683 -6.361 -0.409 1.00 0.00 H new ATOM 0 HD21 ASN A 65 5.372 -7.949 -3.444 1.00 0.00 H new ATOM 0 HD22 ASN A 65 4.809 -8.075 -1.774 1.00 0.00 H new ATOM 505 N THR A 66 3.908 -2.800 -2.203 1.00 0.00 N ATOM 506 CA THR A 66 2.721 -2.247 -2.827 1.00 0.00 C ATOM 507 C THR A 66 3.071 -1.489 -4.104 1.00 0.00 C ATOM 508 O THR A 66 4.235 -1.403 -4.498 1.00 0.00 O ATOM 509 CB THR A 66 1.982 -1.274 -1.860 1.00 0.00 C ATOM 510 OG1 THR A 66 2.910 -0.337 -1.301 1.00 0.00 O ATOM 511 CG2 THR A 66 1.269 -2.006 -0.731 1.00 0.00 C ATOM 0 H THR A 66 4.720 -2.183 -2.238 1.00 0.00 H new ATOM 0 HA THR A 66 2.070 -3.087 -3.070 1.00 0.00 H new ATOM 0 HB THR A 66 1.227 -0.754 -2.450 1.00 0.00 H new ATOM 0 HG1 THR A 66 2.436 0.271 -0.696 1.00 0.00 H new ATOM 0 HG21 THR A 66 0.770 -1.282 -0.086 1.00 0.00 H new ATOM 0 HG22 THR A 66 0.530 -2.689 -1.150 1.00 0.00 H new ATOM 0 HG23 THR A 66 1.996 -2.571 -0.148 1.00 0.00 H new ATOM 519 N ALA A 67 2.036 -0.966 -4.734 1.00 0.00 N ATOM 520 CA ALA A 67 2.135 -0.059 -5.863 1.00 0.00 C ATOM 521 C ALA A 67 1.064 1.000 -5.699 1.00 0.00 C ATOM 522 O ALA A 67 -0.082 0.657 -5.421 1.00 0.00 O ATOM 523 CB ALA A 67 1.932 -0.815 -7.171 1.00 0.00 C ATOM 0 H ALA A 67 1.073 -1.167 -4.466 1.00 0.00 H new ATOM 0 HA ALA A 67 3.123 0.400 -5.893 1.00 0.00 H new ATOM 0 HB1 ALA A 67 2.009 -0.121 -8.008 1.00 0.00 H new ATOM 0 HB2 ALA A 67 2.696 -1.587 -7.268 1.00 0.00 H new ATOM 0 HB3 ALA A 67 0.946 -1.279 -7.174 1.00 0.00 H new ATOM 529 N GLN A 68 1.428 2.272 -5.837 1.00 0.00 N ATOM 530 CA GLN A 68 0.474 3.367 -5.652 1.00 0.00 C ATOM 531 C GLN A 68 -0.598 3.354 -6.738 1.00 0.00 C ATOM 532 O GLN A 68 -0.302 3.454 -7.937 1.00 0.00 O ATOM 533 CB GLN A 68 1.177 4.725 -5.625 1.00 0.00 C ATOM 534 CG GLN A 68 2.080 4.932 -4.418 1.00 0.00 C ATOM 535 CD GLN A 68 2.746 6.297 -4.403 1.00 0.00 C ATOM 536 OE1 GLN A 68 3.005 6.896 -5.445 1.00 0.00 O ATOM 537 NE2 GLN A 68 3.030 6.800 -3.212 1.00 0.00 N ATOM 0 H GLN A 68 2.373 2.572 -6.076 1.00 0.00 H new ATOM 0 HA GLN A 68 -0.007 3.212 -4.686 1.00 0.00 H new ATOM 0 HB2 GLN A 68 1.771 4.833 -6.533 1.00 0.00 H new ATOM 0 HB3 GLN A 68 0.424 5.513 -5.641 1.00 0.00 H new ATOM 0 HG2 GLN A 68 1.494 4.810 -3.507 1.00 0.00 H new ATOM 0 HG3 GLN A 68 2.848 4.159 -4.409 1.00 0.00 H new ATOM 0 HE21 GLN A 68 2.800 6.274 -2.368 1.00 0.00 H new ATOM 0 HE22 GLN A 68 3.478 7.713 -3.138 1.00 0.00 H new ATOM 546 N ALA A 69 -1.844 3.199 -6.296 1.00 0.00 N ATOM 547 CA ALA A 69 -2.983 3.119 -7.188 1.00 0.00 C ATOM 548 C ALA A 69 -3.457 4.520 -7.571 1.00 0.00 C ATOM 549 O ALA A 69 -4.326 5.108 -6.922 1.00 0.00 O ATOM 550 CB ALA A 69 -4.106 2.309 -6.561 1.00 0.00 C ATOM 0 H ALA A 69 -2.085 3.126 -5.308 1.00 0.00 H new ATOM 0 HA ALA A 69 -2.675 2.605 -8.098 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -4.950 2.263 -7.249 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -3.753 1.299 -6.352 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -4.421 2.783 -5.632 1.00 0.00 H new ATOM 556 N GLY A 70 -2.820 5.057 -8.597 1.00 0.00 N ATOM 557 CA GLY A 70 -3.081 6.399 -9.054 1.00 0.00 C ATOM 558 C GLY A 70 -2.073 6.797 -10.095 1.00 0.00 C ATOM 559 O GLY A 70 -0.869 6.684 -9.864 1.00 0.00 O ATOM 0 H GLY A 70 -2.105 4.567 -9.135 1.00 0.00 H new ATOM 0 HA2 GLY A 70 -4.087 6.461 -9.469 1.00 0.00 H new ATOM 0 HA3 GLY A 70 -3.040 7.092 -8.214 1.00 0.00 H new ATOM 563 N GLY A 71 -2.554 7.232 -11.251 1.00 0.00 N ATOM 564 CA GLY A 71 -1.687 7.451 -12.397 1.00 0.00 C ATOM 565 C GLY A 71 -1.554 6.183 -13.216 1.00 0.00 C ATOM 566 O GLY A 71 -1.913 6.146 -14.393 1.00 0.00 O ATOM 0 H GLY A 71 -3.538 7.440 -11.419 1.00 0.00 H new ATOM 0 HA2 GLY A 71 -2.091 8.251 -13.018 1.00 0.00 H new ATOM 0 HA3 GLY A 71 -0.703 7.776 -12.059 1.00 0.00 H new ATOM 570 N ARG A 72 -1.015 5.145 -12.582 1.00 0.00 N ATOM 571 CA ARG A 72 -1.075 3.793 -13.099 1.00 0.00 C ATOM 572 C ARG A 72 -2.070 2.990 -12.261 1.00 0.00 C ATOM 573 O ARG A 72 -1.750 2.533 -11.157 1.00 0.00 O ATOM 574 CB ARG A 72 0.308 3.125 -13.078 1.00 0.00 C ATOM 575 CG ARG A 72 1.340 3.772 -13.997 1.00 0.00 C ATOM 576 CD ARG A 72 1.003 3.577 -15.469 1.00 0.00 C ATOM 577 NE ARG A 72 2.060 4.092 -16.343 1.00 0.00 N ATOM 578 CZ ARG A 72 2.454 3.512 -17.484 1.00 0.00 C ATOM 579 NH1 ARG A 72 1.896 2.384 -17.909 1.00 0.00 N ATOM 580 NH2 ARG A 72 3.426 4.063 -18.194 1.00 0.00 N ATOM 0 H ARG A 72 -0.524 5.225 -11.692 1.00 0.00 H new ATOM 0 HA ARG A 72 -1.404 3.823 -14.138 1.00 0.00 H new ATOM 0 HB2 ARG A 72 0.689 3.141 -12.057 1.00 0.00 H new ATOM 0 HB3 ARG A 72 0.196 2.078 -13.360 1.00 0.00 H new ATOM 0 HG2 ARG A 72 1.401 4.838 -13.778 1.00 0.00 H new ATOM 0 HG3 ARG A 72 2.323 3.348 -13.792 1.00 0.00 H new ATOM 0 HD2 ARG A 72 0.851 2.516 -15.669 1.00 0.00 H new ATOM 0 HD3 ARG A 72 0.065 4.083 -15.697 1.00 0.00 H new ATOM 0 HE ARG A 72 2.529 4.953 -16.063 1.00 0.00 H new ATOM 0 HH11 ARG A 72 1.154 1.945 -17.364 1.00 0.00 H new ATOM 0 HH12 ARG A 72 2.209 1.957 -18.781 1.00 0.00 H new ATOM 0 HH21 ARG A 72 3.869 4.923 -17.871 1.00 0.00 H new ATOM 0 HH22 ARG A 72 3.732 3.627 -19.064 1.00 0.00 H new ATOM 594 N ARG A 73 -3.295 2.883 -12.763 1.00 0.00 N ATOM 595 CA ARG A 73 -4.340 2.100 -12.114 1.00 0.00 C ATOM 596 C ARG A 73 -4.267 0.659 -12.608 1.00 0.00 C ATOM 597 O ARG A 73 -4.741 0.327 -13.695 1.00 0.00 O ATOM 598 CB ARG A 73 -5.723 2.731 -12.374 1.00 0.00 C ATOM 599 CG ARG A 73 -6.924 1.965 -11.814 1.00 0.00 C ATOM 600 CD ARG A 73 -6.849 1.766 -10.306 1.00 0.00 C ATOM 601 NE ARG A 73 -8.005 1.023 -9.797 1.00 0.00 N ATOM 602 CZ ARG A 73 -7.959 -0.222 -9.310 1.00 0.00 C ATOM 603 NH1 ARG A 73 -6.823 -0.900 -9.283 1.00 0.00 N ATOM 604 NH2 ARG A 73 -9.065 -0.789 -8.849 1.00 0.00 N ATOM 0 H ARG A 73 -3.591 3.335 -13.628 1.00 0.00 H new ATOM 0 HA ARG A 73 -4.188 2.099 -11.035 1.00 0.00 H new ATOM 0 HB2 ARG A 73 -5.728 3.735 -11.951 1.00 0.00 H new ATOM 0 HB3 ARG A 73 -5.855 2.838 -13.451 1.00 0.00 H new ATOM 0 HG2 ARG A 73 -7.839 2.504 -12.059 1.00 0.00 H new ATOM 0 HG3 ARG A 73 -6.987 0.992 -12.301 1.00 0.00 H new ATOM 0 HD2 ARG A 73 -5.933 1.230 -10.055 1.00 0.00 H new ATOM 0 HD3 ARG A 73 -6.795 2.737 -9.813 1.00 0.00 H new ATOM 0 HE ARG A 73 -8.912 1.490 -9.815 1.00 0.00 H new ATOM 0 HH11 ARG A 73 -5.966 -0.474 -9.637 1.00 0.00 H new ATOM 0 HH12 ARG A 73 -6.804 -1.849 -8.908 1.00 0.00 H new ATOM 0 HH21 ARG A 73 -9.947 -0.276 -8.867 1.00 0.00 H new ATOM 0 HH22 ARG A 73 -9.035 -1.738 -8.477 1.00 0.00 H new ATOM 618 N ILE A 74 -3.613 -0.175 -11.814 1.00 0.00 N ATOM 619 CA ILE A 74 -3.412 -1.571 -12.163 1.00 0.00 C ATOM 620 C ILE A 74 -4.034 -2.493 -11.122 1.00 0.00 C ATOM 621 O ILE A 74 -4.126 -2.148 -9.942 1.00 0.00 O ATOM 622 CB ILE A 74 -1.902 -1.934 -12.343 1.00 0.00 C ATOM 623 CG1 ILE A 74 -1.074 -1.566 -11.092 1.00 0.00 C ATOM 624 CG2 ILE A 74 -1.338 -1.260 -13.592 1.00 0.00 C ATOM 625 CD1 ILE A 74 0.360 -2.065 -11.122 1.00 0.00 C ATOM 0 H ILE A 74 -3.210 0.095 -10.917 1.00 0.00 H new ATOM 0 HA ILE A 74 -3.909 -1.717 -13.122 1.00 0.00 H new ATOM 0 HB ILE A 74 -1.830 -3.014 -12.470 1.00 0.00 H new ATOM 0 HG12 ILE A 74 -1.067 -0.482 -10.982 1.00 0.00 H new ATOM 0 HG13 ILE A 74 -1.569 -1.973 -10.210 1.00 0.00 H new ATOM 0 HG21 ILE A 74 -0.286 -1.522 -13.703 1.00 0.00 H new ATOM 0 HG22 ILE A 74 -1.891 -1.597 -14.469 1.00 0.00 H new ATOM 0 HG23 ILE A 74 -1.434 -0.178 -13.497 1.00 0.00 H new ATOM 0 HD11 ILE A 74 0.869 -1.763 -10.207 1.00 0.00 H new ATOM 0 HD12 ILE A 74 0.365 -3.152 -11.199 1.00 0.00 H new ATOM 0 HD13 ILE A 74 0.876 -1.638 -11.982 1.00 0.00 H new ATOM 637 N SER A 75 -4.484 -3.649 -11.582 1.00 0.00 N ATOM 638 CA SER A 75 -4.909 -4.720 -10.700 1.00 0.00 C ATOM 639 C SER A 75 -3.681 -5.525 -10.282 1.00 0.00 C ATOM 640 O SER A 75 -3.392 -5.684 -9.092 1.00 0.00 O ATOM 641 CB SER A 75 -5.963 -5.602 -11.397 1.00 0.00 C ATOM 642 OG SER A 75 -5.576 -5.950 -12.720 1.00 0.00 O ATOM 0 H SER A 75 -4.564 -3.870 -12.575 1.00 0.00 H new ATOM 0 HA SER A 75 -5.379 -4.309 -9.806 1.00 0.00 H new ATOM 0 HB2 SER A 75 -6.119 -6.510 -10.814 1.00 0.00 H new ATOM 0 HB3 SER A 75 -6.916 -5.074 -11.425 1.00 0.00 H new ATOM 0 HG SER A 75 -6.269 -6.510 -13.127 1.00 0.00 H new ATOM 648 N LEU A 76 -2.965 -6.018 -11.289 1.00 0.00 N ATOM 649 CA LEU A 76 -1.667 -6.645 -11.119 1.00 0.00 C ATOM 650 C LEU A 76 -0.698 -5.977 -12.091 1.00 0.00 C ATOM 651 O LEU A 76 -1.128 -5.271 -13.009 1.00 0.00 O ATOM 652 CB LEU A 76 -1.712 -8.170 -11.371 1.00 0.00 C ATOM 653 CG LEU A 76 -2.491 -9.029 -10.349 1.00 0.00 C ATOM 654 CD1 LEU A 76 -3.986 -9.056 -10.640 1.00 0.00 C ATOM 655 CD2 LEU A 76 -1.949 -10.445 -10.328 1.00 0.00 C ATOM 0 H LEU A 76 -3.279 -5.990 -12.259 1.00 0.00 H new ATOM 0 HA LEU A 76 -1.342 -6.514 -10.087 1.00 0.00 H new ATOM 0 HB2 LEU A 76 -2.148 -8.338 -12.356 1.00 0.00 H new ATOM 0 HB3 LEU A 76 -0.686 -8.537 -11.410 1.00 0.00 H new ATOM 0 HG LEU A 76 -2.351 -8.567 -9.371 1.00 0.00 H new ATOM 0 HD11 LEU A 76 -4.491 -9.672 -9.895 1.00 0.00 H new ATOM 0 HD12 LEU A 76 -4.383 -8.041 -10.601 1.00 0.00 H new ATOM 0 HD13 LEU A 76 -4.156 -9.474 -11.632 1.00 0.00 H new ATOM 0 HD21 LEU A 76 -2.508 -11.038 -9.604 1.00 0.00 H new ATOM 0 HD22 LEU A 76 -2.053 -10.889 -11.318 1.00 0.00 H new ATOM 0 HD23 LEU A 76 -0.896 -10.427 -10.047 1.00 0.00 H new ATOM 667 N ASP A 77 0.594 -6.201 -11.894 1.00 0.00 N ATOM 668 CA ASP A 77 1.638 -5.537 -12.687 1.00 0.00 C ATOM 669 C ASP A 77 1.688 -6.052 -14.137 1.00 0.00 C ATOM 670 O ASP A 77 1.841 -5.268 -15.075 1.00 0.00 O ATOM 671 CB ASP A 77 2.994 -5.732 -12.006 1.00 0.00 C ATOM 672 CG ASP A 77 4.135 -5.025 -12.714 1.00 0.00 C ATOM 673 OD1 ASP A 77 4.260 -3.795 -12.565 1.00 0.00 O ATOM 674 OD2 ASP A 77 4.925 -5.707 -13.400 1.00 0.00 O ATOM 0 H ASP A 77 0.954 -6.842 -11.187 1.00 0.00 H new ATOM 0 HA ASP A 77 1.396 -4.475 -12.737 1.00 0.00 H new ATOM 0 HB2 ASP A 77 2.932 -5.368 -10.980 1.00 0.00 H new ATOM 0 HB3 ASP A 77 3.215 -6.798 -11.953 1.00 0.00 H new ATOM 679 N GLN A 78 1.508 -7.358 -14.314 1.00 0.00 N ATOM 680 CA GLN A 78 1.634 -7.994 -15.629 1.00 0.00 C ATOM 681 C GLN A 78 0.292 -8.041 -16.378 1.00 0.00 C ATOM 682 O GLN A 78 0.214 -8.559 -17.495 1.00 0.00 O ATOM 683 CB GLN A 78 2.252 -9.406 -15.489 1.00 0.00 C ATOM 684 CG GLN A 78 1.308 -10.536 -15.036 1.00 0.00 C ATOM 685 CD GLN A 78 0.786 -10.414 -13.611 1.00 0.00 C ATOM 686 OE1 GLN A 78 1.432 -9.862 -12.724 1.00 0.00 O ATOM 687 NE2 GLN A 78 -0.401 -10.928 -13.385 1.00 0.00 N ATOM 0 H GLN A 78 1.273 -8.003 -13.560 1.00 0.00 H new ATOM 0 HA GLN A 78 2.306 -7.382 -16.230 1.00 0.00 H new ATOM 0 HB2 GLN A 78 2.680 -9.686 -16.451 1.00 0.00 H new ATOM 0 HB3 GLN A 78 3.077 -9.347 -14.779 1.00 0.00 H new ATOM 0 HG2 GLN A 78 0.457 -10.571 -15.716 1.00 0.00 H new ATOM 0 HG3 GLN A 78 1.833 -11.487 -15.133 1.00 0.00 H new ATOM 0 HE21 GLN A 78 -0.913 -11.380 -14.142 1.00 0.00 H new ATOM 0 HE22 GLN A 78 -0.811 -10.875 -12.452 1.00 0.00 H new ATOM 696 N GLN A 79 -0.750 -7.471 -15.779 1.00 0.00 N ATOM 697 CA GLN A 79 -2.055 -7.415 -16.420 1.00 0.00 C ATOM 698 C GLN A 79 -2.155 -6.164 -17.281 1.00 0.00 C ATOM 699 O GLN A 79 -2.225 -5.054 -16.727 1.00 0.00 O ATOM 700 CB GLN A 79 -3.194 -7.466 -15.392 1.00 0.00 C ATOM 701 CG GLN A 79 -3.273 -8.770 -14.599 1.00 0.00 C ATOM 702 CD GLN A 79 -3.379 -10.009 -15.475 1.00 0.00 C ATOM 703 OE1 GLN A 79 -2.372 -10.621 -15.828 1.00 0.00 O ATOM 704 NE2 GLN A 79 -4.594 -10.381 -15.840 1.00 0.00 N ATOM 705 OXT GLN A 79 -2.141 -6.298 -18.519 1.00 0.00 O ATOM 0 H GLN A 79 -0.714 -7.043 -14.854 1.00 0.00 H new ATOM 0 HA GLN A 79 -2.159 -8.293 -17.057 1.00 0.00 H new ATOM 0 HB2 GLN A 79 -3.074 -6.638 -14.694 1.00 0.00 H new ATOM 0 HB3 GLN A 79 -4.141 -7.312 -15.909 1.00 0.00 H new ATOM 0 HG2 GLN A 79 -2.389 -8.856 -13.968 1.00 0.00 H new ATOM 0 HG3 GLN A 79 -4.136 -8.730 -13.935 1.00 0.00 H new ATOM 0 HE21 GLN A 79 -5.406 -9.848 -15.527 1.00 0.00 H new ATOM 0 HE22 GLN A 79 -4.720 -11.201 -16.434 1.00 0.00 H new TER 714 GLN A 79 HETATM 715 ZN ZN A 80 -1.342 -6.046 1.798 1.00 0.00 ZN