USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=13 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 56 MET CE :methyl -144:sc= -0.258 (180deg=-1.02) USER MOD Set 1.2: A 68 GLN : amide:sc= 0.878 K(o=0.62,f=-6.4!) USER MOD Single : A 33 ASN : amide:sc= 0.153 K(o=0.15,f=-2.6!) USER MOD Single : A 34 MET CE :methyl 179:sc= -2.46 (180deg=-2.46) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0.00512 USER MOD Single : A 41 ASN : amide:sc= 0 K(o=0,f=-0.7) USER MOD Single : A 44 ASN :FLIP amide:sc= -0.241 F(o=-1.2!,f=-0.24) USER MOD Single : A 47 SER OG : rot -110:sc= 0 USER MOD Single : A 48 THR OG1 : rot -12:sc= 0.483 USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 HIS : no HE2:sc= 0.00638 X(o=0.0064,f=-0.26) USER MOD Single : A 57 LYS NZ :NH3+ 161:sc= 0.245 (180deg=0.158) USER MOD Single : A 59 LYS NZ :NH3+ -159:sc= -0.0963 (180deg=-0.558) USER MOD Single : A 63 SER OG : rot -147:sc= 0.389 USER MOD Single : A 64 TYR OH : rot 180:sc= 0 USER MOD Single : A 65 ASN : amide:sc= -0.0139 K(o=-0.014,f=-0.84) USER MOD Single : A 66 THR OG1 : rot -63:sc= 0.422 USER MOD Single : A 75 SER OG : rot 180:sc= -0.578 USER MOD Single : A 78 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 79 GLN : amide:sc= -0.0407 X(o=-0.041,f=-0.041) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 33 -2.396 14.642 3.148 1.00 0.00 N ATOM 2 CA ASN A 33 -1.767 14.955 1.878 1.00 0.00 C ATOM 3 C ASN A 33 -2.522 14.171 0.809 1.00 0.00 C ATOM 4 O ASN A 33 -3.657 13.746 1.053 1.00 0.00 O ATOM 5 CB ASN A 33 -0.269 14.566 1.925 1.00 0.00 C ATOM 6 CG ASN A 33 0.639 15.463 1.088 1.00 0.00 C ATOM 7 OD1 ASN A 33 0.235 16.017 0.066 1.00 0.00 O ATOM 8 ND2 ASN A 33 1.877 15.614 1.527 1.00 0.00 N ATOM 0 HA ASN A 33 -1.810 16.021 1.656 1.00 0.00 H new ATOM 0 HB2 ASN A 33 0.069 14.592 2.961 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -0.162 13.537 1.581 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.531 16.205 1.014 1.00 0.00 H new ATOM 0 HD22 ASN A 33 2.178 15.139 2.378 1.00 0.00 H new ATOM 15 N MET A 34 -1.913 13.991 -0.359 1.00 0.00 N ATOM 16 CA MET A 34 -2.456 13.129 -1.393 1.00 0.00 C ATOM 17 C MET A 34 -2.489 11.681 -0.899 1.00 0.00 C ATOM 18 O MET A 34 -1.458 11.112 -0.535 1.00 0.00 O ATOM 19 CB MET A 34 -1.602 13.250 -2.654 1.00 0.00 C ATOM 20 CG MET A 34 -2.020 12.320 -3.786 1.00 0.00 C ATOM 21 SD MET A 34 -0.860 12.341 -5.166 1.00 0.00 S ATOM 22 CE MET A 34 0.632 11.772 -4.363 1.00 0.00 C ATOM 0 H MET A 34 -1.032 14.439 -0.611 1.00 0.00 H new ATOM 0 HA MET A 34 -3.476 13.435 -1.628 1.00 0.00 H new ATOM 0 HB2 MET A 34 -1.645 14.279 -3.010 1.00 0.00 H new ATOM 0 HB3 MET A 34 -0.563 13.045 -2.396 1.00 0.00 H new ATOM 0 HG2 MET A 34 -2.105 11.303 -3.403 1.00 0.00 H new ATOM 0 HG3 MET A 34 -3.008 12.610 -4.143 1.00 0.00 H new ATOM 0 HE1 MET A 34 1.439 11.715 -5.093 1.00 0.00 H new ATOM 0 HE2 MET A 34 0.908 12.469 -3.572 1.00 0.00 H new ATOM 0 HE3 MET A 34 0.460 10.785 -3.934 1.00 0.00 H new ATOM 32 N THR A 35 -3.684 11.122 -0.836 1.00 0.00 N ATOM 33 CA THR A 35 -3.854 9.745 -0.429 1.00 0.00 C ATOM 34 C THR A 35 -3.837 8.831 -1.645 1.00 0.00 C ATOM 35 O THR A 35 -4.458 9.123 -2.664 1.00 0.00 O ATOM 36 CB THR A 35 -5.159 9.542 0.365 1.00 0.00 C ATOM 37 OG1 THR A 35 -6.257 10.156 -0.326 1.00 0.00 O ATOM 38 CG2 THR A 35 -5.038 10.113 1.772 1.00 0.00 C ATOM 0 H THR A 35 -4.553 11.606 -1.063 1.00 0.00 H new ATOM 0 HA THR A 35 -3.021 9.490 0.227 1.00 0.00 H new ATOM 0 HB THR A 35 -5.344 8.471 0.449 1.00 0.00 H new ATOM 0 HG1 THR A 35 -7.082 10.020 0.185 1.00 0.00 H new ATOM 0 HG21 THR A 35 -5.973 9.956 2.310 1.00 0.00 H new ATOM 0 HG22 THR A 35 -4.227 9.611 2.300 1.00 0.00 H new ATOM 0 HG23 THR A 35 -4.827 11.181 1.714 1.00 0.00 H new ATOM 46 N VAL A 36 -3.090 7.747 -1.537 1.00 0.00 N ATOM 47 CA VAL A 36 -2.971 6.766 -2.604 1.00 0.00 C ATOM 48 C VAL A 36 -3.467 5.411 -2.111 1.00 0.00 C ATOM 49 O VAL A 36 -3.419 5.124 -0.916 1.00 0.00 O ATOM 50 CB VAL A 36 -1.508 6.636 -3.120 1.00 0.00 C ATOM 51 CG1 VAL A 36 -1.046 7.914 -3.810 1.00 0.00 C ATOM 52 CG2 VAL A 36 -0.548 6.277 -1.988 1.00 0.00 C ATOM 0 H VAL A 36 -2.546 7.520 -0.704 1.00 0.00 H new ATOM 0 HA VAL A 36 -3.583 7.108 -3.438 1.00 0.00 H new ATOM 0 HB VAL A 36 -1.499 5.827 -3.850 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -0.021 7.789 -4.158 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -1.695 8.123 -4.660 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -1.091 8.745 -3.106 1.00 0.00 H new ATOM 0 HG21 VAL A 36 0.465 6.194 -2.382 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -0.578 7.055 -1.225 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -0.845 5.325 -1.547 1.00 0.00 H new ATOM 62 N ASP A 37 -3.944 4.591 -3.023 1.00 0.00 N ATOM 63 CA ASP A 37 -4.429 3.273 -2.669 1.00 0.00 C ATOM 64 C ASP A 37 -3.442 2.223 -3.156 1.00 0.00 C ATOM 65 O ASP A 37 -3.090 2.214 -4.325 1.00 0.00 O ATOM 66 CB ASP A 37 -5.817 3.054 -3.272 1.00 0.00 C ATOM 67 CG ASP A 37 -6.447 1.744 -2.849 1.00 0.00 C ATOM 68 OD1 ASP A 37 -6.639 1.534 -1.634 1.00 0.00 O ATOM 69 OD2 ASP A 37 -6.767 0.930 -3.735 1.00 0.00 O ATOM 0 H ASP A 37 -4.007 4.814 -4.016 1.00 0.00 H new ATOM 0 HA ASP A 37 -4.515 3.187 -1.586 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -6.469 3.876 -2.977 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -5.743 3.081 -4.359 1.00 0.00 H new ATOM 74 N ILE A 38 -2.963 1.385 -2.246 1.00 0.00 N ATOM 75 CA ILE A 38 -2.015 0.322 -2.592 1.00 0.00 C ATOM 76 C ILE A 38 -2.616 -1.059 -2.317 1.00 0.00 C ATOM 77 O ILE A 38 -3.156 -1.300 -1.248 1.00 0.00 O ATOM 78 CB ILE A 38 -0.664 0.457 -1.827 1.00 0.00 C ATOM 79 CG1 ILE A 38 -0.884 0.617 -0.311 1.00 0.00 C ATOM 80 CG2 ILE A 38 0.146 1.625 -2.370 1.00 0.00 C ATOM 81 CD1 ILE A 38 0.319 0.262 0.523 1.00 0.00 C ATOM 0 H ILE A 38 -3.214 1.417 -1.258 1.00 0.00 H new ATOM 0 HA ILE A 38 -1.812 0.428 -3.658 1.00 0.00 H new ATOM 0 HB ILE A 38 -0.104 -0.464 -1.987 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -1.167 1.649 -0.102 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -1.722 -0.011 -0.007 1.00 0.00 H new ATOM 0 HG21 ILE A 38 1.085 1.702 -1.823 1.00 0.00 H new ATOM 0 HG22 ILE A 38 0.355 1.463 -3.427 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -0.421 2.548 -2.249 1.00 0.00 H new ATOM 0 HD11 ILE A 38 0.084 0.401 1.578 1.00 0.00 H new ATOM 0 HD12 ILE A 38 0.591 -0.779 0.346 1.00 0.00 H new ATOM 0 HD13 ILE A 38 1.154 0.907 0.250 1.00 0.00 H new ATOM 93 N LEU A 39 -2.485 -1.970 -3.265 1.00 0.00 N ATOM 94 CA LEU A 39 -3.068 -3.301 -3.144 1.00 0.00 C ATOM 95 C LEU A 39 -1.947 -4.324 -2.977 1.00 0.00 C ATOM 96 O LEU A 39 -1.022 -4.355 -3.766 1.00 0.00 O ATOM 97 CB LEU A 39 -3.891 -3.602 -4.415 1.00 0.00 C ATOM 98 CG LEU A 39 -5.174 -4.452 -4.278 1.00 0.00 C ATOM 99 CD1 LEU A 39 -5.817 -4.621 -5.641 1.00 0.00 C ATOM 100 CD2 LEU A 39 -4.918 -5.825 -3.679 1.00 0.00 C ATOM 0 H LEU A 39 -1.976 -1.813 -4.135 1.00 0.00 H new ATOM 0 HA LEU A 39 -3.724 -3.353 -2.275 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -4.171 -2.648 -4.862 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -3.234 -4.105 -5.124 1.00 0.00 H new ATOM 0 HG LEU A 39 -5.835 -3.918 -3.596 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -6.722 -5.221 -5.544 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -6.072 -3.642 -6.047 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -5.120 -5.122 -6.313 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -5.858 -6.372 -3.609 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -4.224 -6.375 -4.314 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -4.488 -5.713 -2.683 1.00 0.00 H new ATOM 112 N CYS A 40 -2.048 -5.150 -1.944 1.00 0.00 N ATOM 113 CA CYS A 40 -1.044 -6.180 -1.660 1.00 0.00 C ATOM 114 C CYS A 40 -0.984 -7.267 -2.711 1.00 0.00 C ATOM 115 O CYS A 40 -2.001 -7.679 -3.263 1.00 0.00 O ATOM 116 CB CYS A 40 -1.333 -6.863 -0.343 1.00 0.00 C ATOM 117 SG CYS A 40 -0.458 -6.204 1.087 1.00 0.00 S ATOM 0 H CYS A 40 -2.822 -5.130 -1.280 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.093 -5.648 -1.641 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -2.404 -6.802 -0.150 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.087 -7.920 -0.441 1.00 0.00 H new ATOM 122 N ASN A 41 0.228 -7.747 -2.928 1.00 0.00 N ATOM 123 CA ASN A 41 0.462 -8.940 -3.731 1.00 0.00 C ATOM 124 C ASN A 41 0.592 -10.180 -2.824 1.00 0.00 C ATOM 125 O ASN A 41 1.072 -11.231 -3.246 1.00 0.00 O ATOM 126 CB ASN A 41 1.724 -8.761 -4.593 1.00 0.00 C ATOM 127 CG ASN A 41 1.571 -7.669 -5.646 1.00 0.00 C ATOM 128 OD1 ASN A 41 0.477 -7.419 -6.151 1.00 0.00 O ATOM 129 ND2 ASN A 41 2.666 -7.012 -5.989 1.00 0.00 N ATOM 0 H ASN A 41 1.078 -7.324 -2.555 1.00 0.00 H new ATOM 0 HA ASN A 41 -0.390 -9.090 -4.394 1.00 0.00 H new ATOM 0 HB2 ASN A 41 2.568 -8.521 -3.947 1.00 0.00 H new ATOM 0 HB3 ASN A 41 1.958 -9.704 -5.086 1.00 0.00 H new ATOM 0 HD21 ASN A 41 2.619 -6.274 -6.691 1.00 0.00 H new ATOM 0 HD22 ASN A 41 3.558 -7.243 -5.551 1.00 0.00 H new ATOM 136 N ASP A 42 0.140 -10.036 -1.573 1.00 0.00 N ATOM 137 CA ASP A 42 0.184 -11.116 -0.587 1.00 0.00 C ATOM 138 C ASP A 42 -1.189 -11.387 0.047 1.00 0.00 C ATOM 139 O ASP A 42 -1.669 -12.517 -0.001 1.00 0.00 O ATOM 140 CB ASP A 42 1.249 -10.830 0.498 1.00 0.00 C ATOM 141 CG ASP A 42 1.208 -9.417 1.060 1.00 0.00 C ATOM 142 OD1 ASP A 42 0.461 -9.176 2.028 1.00 0.00 O ATOM 143 OD2 ASP A 42 1.904 -8.542 0.520 1.00 0.00 O ATOM 0 H ASP A 42 -0.265 -9.169 -1.219 1.00 0.00 H new ATOM 0 HA ASP A 42 0.470 -12.022 -1.121 1.00 0.00 H new ATOM 0 HB2 ASP A 42 1.116 -11.538 1.316 1.00 0.00 H new ATOM 0 HB3 ASP A 42 2.238 -11.012 0.077 1.00 0.00 H new ATOM 148 N CYS A 43 -1.833 -10.362 0.616 1.00 0.00 N ATOM 149 CA CYS A 43 -3.085 -10.567 1.357 1.00 0.00 C ATOM 150 C CYS A 43 -4.313 -10.256 0.506 1.00 0.00 C ATOM 151 O CYS A 43 -5.439 -10.413 0.983 1.00 0.00 O ATOM 152 CB CYS A 43 -3.114 -9.748 2.670 1.00 0.00 C ATOM 153 SG CYS A 43 -3.442 -7.944 2.529 1.00 0.00 S ATOM 0 H CYS A 43 -1.514 -9.394 0.580 1.00 0.00 H new ATOM 0 HA CYS A 43 -3.120 -11.625 1.616 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -3.875 -10.180 3.321 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -2.155 -9.879 3.171 1.00 0.00 H new ATOM 158 N ASN A 44 -4.075 -9.811 -0.752 1.00 0.00 N ATOM 159 CA ASN A 44 -5.116 -9.379 -1.708 1.00 0.00 C ATOM 160 C ASN A 44 -6.005 -8.257 -1.137 1.00 0.00 C ATOM 161 O ASN A 44 -7.178 -8.118 -1.493 1.00 0.00 O ATOM 162 CB ASN A 44 -5.965 -10.580 -2.159 1.00 0.00 C ATOM 163 CG ASN A 44 -6.444 -10.460 -3.594 1.00 0.00 C ATOM 164 OD1 ASN A 44 -5.587 -9.959 -4.475 1.00 0.00 O flip ATOM 165 ND2 ASN A 44 -7.565 -10.850 -3.915 1.00 0.00 N flip ATOM 0 H ASN A 44 -3.132 -9.742 -1.136 1.00 0.00 H new ATOM 0 HA ASN A 44 -4.606 -8.965 -2.578 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -5.379 -11.493 -2.052 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -6.828 -10.676 -1.500 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -8.195 -11.229 -3.208 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -7.865 -10.795 -4.888 1.00 0.00 H new ATOM 172 N GLY A 45 -5.408 -7.434 -0.281 1.00 0.00 N ATOM 173 CA GLY A 45 -6.132 -6.370 0.374 1.00 0.00 C ATOM 174 C GLY A 45 -5.477 -5.031 0.142 1.00 0.00 C ATOM 175 O GLY A 45 -4.245 -4.919 0.198 1.00 0.00 O ATOM 0 H GLY A 45 -4.421 -7.490 -0.029 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -7.157 -6.344 0.003 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -6.185 -6.570 1.444 1.00 0.00 H new ATOM 179 N ARG A 46 -6.300 -4.029 -0.122 1.00 0.00 N ATOM 180 CA ARG A 46 -5.822 -2.692 -0.433 1.00 0.00 C ATOM 181 C ARG A 46 -5.920 -1.771 0.784 1.00 0.00 C ATOM 182 O ARG A 46 -6.751 -1.972 1.670 1.00 0.00 O ATOM 183 CB ARG A 46 -6.601 -2.109 -1.618 1.00 0.00 C ATOM 184 CG ARG A 46 -8.091 -1.915 -1.362 1.00 0.00 C ATOM 185 CD ARG A 46 -8.809 -1.409 -2.593 1.00 0.00 C ATOM 186 NE ARG A 46 -8.935 -2.438 -3.622 1.00 0.00 N ATOM 187 CZ ARG A 46 -8.712 -2.236 -4.920 1.00 0.00 C ATOM 188 NH1 ARG A 46 -8.141 -1.116 -5.348 1.00 0.00 N ATOM 189 NH2 ARG A 46 -8.987 -3.202 -5.781 1.00 0.00 N ATOM 0 H ARG A 46 -7.316 -4.119 -0.127 1.00 0.00 H new ATOM 0 HA ARG A 46 -4.770 -2.765 -0.710 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -6.163 -1.147 -1.886 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -6.476 -2.767 -2.478 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -8.532 -2.860 -1.046 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -8.231 -1.209 -0.543 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -9.801 -1.055 -2.313 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -8.269 -0.554 -3.001 1.00 0.00 H new ATOM 0 HE ARG A 46 -9.212 -3.374 -3.327 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -7.867 -0.396 -4.680 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -7.977 -0.976 -6.345 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -9.365 -4.089 -5.449 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -8.821 -3.060 -6.777 1.00 0.00 H new ATOM 203 N SER A 47 -5.044 -0.781 0.819 1.00 0.00 N ATOM 204 CA SER A 47 -5.004 0.201 1.886 1.00 0.00 C ATOM 205 C SER A 47 -4.815 1.590 1.295 1.00 0.00 C ATOM 206 O SER A 47 -3.814 1.854 0.627 1.00 0.00 O ATOM 207 CB SER A 47 -3.848 -0.105 2.848 1.00 0.00 C ATOM 208 OG SER A 47 -3.996 -1.379 3.460 1.00 0.00 O ATOM 0 H SER A 47 -4.335 -0.636 0.100 1.00 0.00 H new ATOM 0 HA SER A 47 -5.944 0.160 2.436 1.00 0.00 H new ATOM 0 HB2 SER A 47 -2.904 -0.070 2.305 1.00 0.00 H new ATOM 0 HB3 SER A 47 -3.802 0.665 3.618 1.00 0.00 H new ATOM 0 HG SER A 47 -4.204 -1.263 4.411 1.00 0.00 H new ATOM 214 N THR A 48 -5.783 2.467 1.523 1.00 0.00 N ATOM 215 CA THR A 48 -5.626 3.859 1.158 1.00 0.00 C ATOM 216 C THR A 48 -4.886 4.562 2.288 1.00 0.00 C ATOM 217 O THR A 48 -5.417 4.747 3.387 1.00 0.00 O ATOM 218 CB THR A 48 -6.982 4.550 0.882 1.00 0.00 C ATOM 219 OG1 THR A 48 -7.731 3.783 -0.073 1.00 0.00 O ATOM 220 CG2 THR A 48 -6.780 5.971 0.344 1.00 0.00 C ATOM 0 H THR A 48 -6.677 2.237 1.956 1.00 0.00 H new ATOM 0 HA THR A 48 -5.058 3.920 0.230 1.00 0.00 H new ATOM 0 HB THR A 48 -7.529 4.611 1.823 1.00 0.00 H new ATOM 0 HG1 THR A 48 -7.150 3.103 -0.475 1.00 0.00 H new ATOM 0 HG21 THR A 48 -7.751 6.432 0.159 1.00 0.00 H new ATOM 0 HG22 THR A 48 -6.231 6.563 1.076 1.00 0.00 H new ATOM 0 HG23 THR A 48 -6.215 5.931 -0.587 1.00 0.00 H new ATOM 228 N VAL A 49 -3.648 4.906 2.000 1.00 0.00 N ATOM 229 CA VAL A 49 -2.745 5.518 2.960 1.00 0.00 C ATOM 230 C VAL A 49 -2.296 6.872 2.434 1.00 0.00 C ATOM 231 O VAL A 49 -2.598 7.227 1.294 1.00 0.00 O ATOM 232 CB VAL A 49 -1.501 4.614 3.246 1.00 0.00 C ATOM 233 CG1 VAL A 49 -1.898 3.374 4.038 1.00 0.00 C ATOM 234 CG2 VAL A 49 -0.793 4.206 1.951 1.00 0.00 C ATOM 0 H VAL A 49 -3.232 4.767 1.079 1.00 0.00 H new ATOM 0 HA VAL A 49 -3.281 5.642 3.901 1.00 0.00 H new ATOM 0 HB VAL A 49 -0.805 5.203 3.843 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -1.015 2.763 4.223 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -2.337 3.675 4.989 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -2.626 2.796 3.469 1.00 0.00 H new ATOM 0 HG21 VAL A 49 0.066 3.579 2.188 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -1.484 3.650 1.318 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -0.456 5.099 1.424 1.00 0.00 H new ATOM 244 N GLN A 50 -1.598 7.628 3.262 1.00 0.00 N ATOM 245 CA GLN A 50 -0.997 8.874 2.819 1.00 0.00 C ATOM 246 C GLN A 50 0.257 8.544 2.010 1.00 0.00 C ATOM 247 O GLN A 50 0.956 7.572 2.324 1.00 0.00 O ATOM 248 CB GLN A 50 -0.644 9.754 4.022 1.00 0.00 C ATOM 249 CG GLN A 50 -0.254 11.177 3.657 1.00 0.00 C ATOM 250 CD GLN A 50 0.335 11.935 4.825 1.00 0.00 C ATOM 251 OE1 GLN A 50 1.545 11.942 5.028 1.00 0.00 O ATOM 252 NE2 GLN A 50 -0.519 12.555 5.612 1.00 0.00 N ATOM 0 H GLN A 50 -1.433 7.402 4.243 1.00 0.00 H new ATOM 0 HA GLN A 50 -1.702 9.426 2.198 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -1.498 9.785 4.699 1.00 0.00 H new ATOM 0 HB3 GLN A 50 0.179 9.292 4.568 1.00 0.00 H new ATOM 0 HG2 GLN A 50 0.469 11.154 2.842 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -1.132 11.708 3.290 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -1.518 12.524 5.406 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -0.182 13.067 6.427 1.00 0.00 H new ATOM 261 N PHE A 51 0.517 9.329 0.962 1.00 0.00 N ATOM 262 CA PHE A 51 1.687 9.117 0.114 1.00 0.00 C ATOM 263 C PHE A 51 2.953 9.450 0.888 1.00 0.00 C ATOM 264 O PHE A 51 3.173 10.589 1.307 1.00 0.00 O ATOM 265 CB PHE A 51 1.589 9.940 -1.173 1.00 0.00 C ATOM 266 CG PHE A 51 2.701 9.692 -2.162 1.00 0.00 C ATOM 267 CD1 PHE A 51 2.755 8.511 -2.878 1.00 0.00 C ATOM 268 CD2 PHE A 51 3.681 10.649 -2.382 1.00 0.00 C ATOM 269 CE1 PHE A 51 3.763 8.281 -3.792 1.00 0.00 C ATOM 270 CE2 PHE A 51 4.689 10.426 -3.297 1.00 0.00 C ATOM 271 CZ PHE A 51 4.730 9.241 -4.003 1.00 0.00 C ATOM 0 H PHE A 51 -0.068 10.116 0.682 1.00 0.00 H new ATOM 0 HA PHE A 51 1.725 8.067 -0.176 1.00 0.00 H new ATOM 0 HB2 PHE A 51 0.636 9.724 -1.656 1.00 0.00 H new ATOM 0 HB3 PHE A 51 1.581 10.998 -0.912 1.00 0.00 H new ATOM 0 HD1 PHE A 51 1.998 7.758 -2.720 1.00 0.00 H new ATOM 0 HD2 PHE A 51 3.654 11.578 -1.831 1.00 0.00 H new ATOM 0 HE1 PHE A 51 3.794 7.351 -4.341 1.00 0.00 H new ATOM 0 HE2 PHE A 51 5.446 11.179 -3.461 1.00 0.00 H new ATOM 0 HZ PHE A 51 5.519 9.066 -4.720 1.00 0.00 H new ATOM 281 N HIS A 52 3.759 8.424 1.080 1.00 0.00 N ATOM 282 CA HIS A 52 4.907 8.487 1.948 1.00 0.00 C ATOM 283 C HIS A 52 6.103 7.881 1.222 1.00 0.00 C ATOM 284 O HIS A 52 6.088 6.698 0.880 1.00 0.00 O ATOM 285 CB HIS A 52 4.581 7.723 3.244 1.00 0.00 C ATOM 286 CG HIS A 52 5.458 8.044 4.414 1.00 0.00 C ATOM 287 ND1 HIS A 52 6.394 7.169 4.905 1.00 0.00 N ATOM 288 CD2 HIS A 52 5.506 9.131 5.213 1.00 0.00 C ATOM 289 CE1 HIS A 52 6.978 7.697 5.959 1.00 0.00 C ATOM 290 NE2 HIS A 52 6.457 8.889 6.171 1.00 0.00 N ATOM 0 H HIS A 52 3.630 7.517 0.631 1.00 0.00 H new ATOM 0 HA HIS A 52 5.153 9.516 2.208 1.00 0.00 H new ATOM 0 HB2 HIS A 52 3.547 7.931 3.518 1.00 0.00 H new ATOM 0 HB3 HIS A 52 4.649 6.654 3.043 1.00 0.00 H new ATOM 0 HD1 HIS A 52 6.604 6.251 4.513 1.00 0.00 H new ATOM 0 HD2 HIS A 52 4.907 10.025 5.116 1.00 0.00 H new ATOM 0 HE1 HIS A 52 7.753 7.232 6.550 1.00 0.00 H new ATOM 299 N ILE A 53 7.115 8.715 0.979 1.00 0.00 N ATOM 300 CA ILE A 53 8.344 8.313 0.267 1.00 0.00 C ATOM 301 C ILE A 53 9.084 7.205 1.032 1.00 0.00 C ATOM 302 O ILE A 53 9.540 6.227 0.440 1.00 0.00 O ATOM 303 CB ILE A 53 9.290 9.541 0.066 1.00 0.00 C ATOM 304 CG1 ILE A 53 8.587 10.656 -0.733 1.00 0.00 C ATOM 305 CG2 ILE A 53 10.613 9.156 -0.609 1.00 0.00 C ATOM 306 CD1 ILE A 53 8.167 10.270 -2.141 1.00 0.00 C ATOM 0 H ILE A 53 7.112 9.693 1.269 1.00 0.00 H new ATOM 0 HA ILE A 53 8.052 7.927 -0.710 1.00 0.00 H new ATOM 0 HB ILE A 53 9.529 9.917 1.061 1.00 0.00 H new ATOM 0 HG12 ILE A 53 7.703 10.976 -0.181 1.00 0.00 H new ATOM 0 HG13 ILE A 53 9.254 11.516 -0.792 1.00 0.00 H new ATOM 0 HG21 ILE A 53 11.234 10.044 -0.726 1.00 0.00 H new ATOM 0 HG22 ILE A 53 11.137 8.425 0.007 1.00 0.00 H new ATOM 0 HG23 ILE A 53 10.409 8.725 -1.589 1.00 0.00 H new ATOM 0 HD11 ILE A 53 7.682 11.119 -2.622 1.00 0.00 H new ATOM 0 HD12 ILE A 53 9.046 9.981 -2.717 1.00 0.00 H new ATOM 0 HD13 ILE A 53 7.471 9.432 -2.096 1.00 0.00 H new ATOM 318 N LEU A 54 9.124 7.342 2.360 1.00 0.00 N ATOM 319 CA LEU A 54 9.825 6.397 3.226 1.00 0.00 C ATOM 320 C LEU A 54 8.914 5.252 3.707 1.00 0.00 C ATOM 321 O LEU A 54 9.007 4.820 4.858 1.00 0.00 O ATOM 322 CB LEU A 54 10.442 7.134 4.439 1.00 0.00 C ATOM 323 CG LEU A 54 11.800 7.837 4.224 1.00 0.00 C ATOM 324 CD1 LEU A 54 12.813 6.900 3.583 1.00 0.00 C ATOM 325 CD2 LEU A 54 11.657 9.111 3.406 1.00 0.00 C ATOM 0 H LEU A 54 8.673 8.108 2.861 1.00 0.00 H new ATOM 0 HA LEU A 54 10.620 5.948 2.631 1.00 0.00 H new ATOM 0 HB2 LEU A 54 9.725 7.881 4.780 1.00 0.00 H new ATOM 0 HB3 LEU A 54 10.560 6.413 5.248 1.00 0.00 H new ATOM 0 HG LEU A 54 12.170 8.118 5.210 1.00 0.00 H new ATOM 0 HD11 LEU A 54 13.758 7.425 3.445 1.00 0.00 H new ATOM 0 HD12 LEU A 54 12.969 6.036 4.229 1.00 0.00 H new ATOM 0 HD13 LEU A 54 12.439 6.567 2.615 1.00 0.00 H new ATOM 0 HD21 LEU A 54 12.636 9.573 3.279 1.00 0.00 H new ATOM 0 HD22 LEU A 54 11.239 8.871 2.428 1.00 0.00 H new ATOM 0 HD23 LEU A 54 10.993 9.803 3.924 1.00 0.00 H new ATOM 337 N GLY A 55 8.019 4.779 2.836 1.00 0.00 N ATOM 338 CA GLY A 55 7.299 3.550 3.115 1.00 0.00 C ATOM 339 C GLY A 55 5.807 3.725 3.268 1.00 0.00 C ATOM 340 O GLY A 55 5.337 4.358 4.215 1.00 0.00 O ATOM 0 H GLY A 55 7.784 5.224 1.949 1.00 0.00 H new ATOM 0 HA2 GLY A 55 7.489 2.840 2.310 1.00 0.00 H new ATOM 0 HA3 GLY A 55 7.697 3.109 4.029 1.00 0.00 H new ATOM 344 N MET A 56 5.070 3.163 2.322 1.00 0.00 N ATOM 345 CA MET A 56 3.624 3.056 2.416 1.00 0.00 C ATOM 346 C MET A 56 3.259 1.607 2.666 1.00 0.00 C ATOM 347 O MET A 56 3.468 0.740 1.811 1.00 0.00 O ATOM 348 CB MET A 56 2.951 3.568 1.147 1.00 0.00 C ATOM 349 CG MET A 56 3.191 5.042 0.909 1.00 0.00 C ATOM 350 SD MET A 56 2.563 5.622 -0.668 1.00 0.00 S ATOM 351 CE MET A 56 3.454 4.573 -1.811 1.00 0.00 C ATOM 0 H MET A 56 5.460 2.768 1.466 1.00 0.00 H new ATOM 0 HA MET A 56 3.271 3.673 3.242 1.00 0.00 H new ATOM 0 HB2 MET A 56 3.320 3.002 0.292 1.00 0.00 H new ATOM 0 HB3 MET A 56 1.878 3.385 1.211 1.00 0.00 H new ATOM 0 HG2 MET A 56 2.722 5.613 1.710 1.00 0.00 H new ATOM 0 HG3 MET A 56 4.261 5.241 0.961 1.00 0.00 H new ATOM 0 HE1 MET A 56 3.700 5.140 -2.709 1.00 0.00 H new ATOM 0 HE2 MET A 56 4.372 4.221 -1.341 1.00 0.00 H new ATOM 0 HE3 MET A 56 2.833 3.718 -2.080 1.00 0.00 H new ATOM 361 N LYS A 57 2.727 1.350 3.841 1.00 0.00 N ATOM 362 CA LYS A 57 2.533 -0.003 4.315 1.00 0.00 C ATOM 363 C LYS A 57 1.056 -0.294 4.554 1.00 0.00 C ATOM 364 O LYS A 57 0.339 0.489 5.187 1.00 0.00 O ATOM 365 CB LYS A 57 3.389 -0.199 5.576 1.00 0.00 C ATOM 366 CG LYS A 57 3.312 -1.579 6.224 1.00 0.00 C ATOM 367 CD LYS A 57 4.575 -1.909 7.027 1.00 0.00 C ATOM 368 CE LYS A 57 4.916 -0.864 8.098 1.00 0.00 C ATOM 369 NZ LYS A 57 3.858 -0.737 9.130 1.00 0.00 N ATOM 0 H LYS A 57 2.418 2.071 4.493 1.00 0.00 H new ATOM 0 HA LYS A 57 2.856 -0.720 3.560 1.00 0.00 H new ATOM 0 HB2 LYS A 57 4.429 0.004 5.321 1.00 0.00 H new ATOM 0 HB3 LYS A 57 3.090 0.545 6.314 1.00 0.00 H new ATOM 0 HG2 LYS A 57 2.443 -1.623 6.881 1.00 0.00 H new ATOM 0 HG3 LYS A 57 3.166 -2.334 5.452 1.00 0.00 H new ATOM 0 HD2 LYS A 57 4.447 -2.879 7.507 1.00 0.00 H new ATOM 0 HD3 LYS A 57 5.417 -2.001 6.341 1.00 0.00 H new ATOM 0 HE2 LYS A 57 5.856 -1.135 8.578 1.00 0.00 H new ATOM 0 HE3 LYS A 57 5.070 0.103 7.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 4.253 -0.282 9.978 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 3.078 -0.158 8.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 3.500 -1.681 9.379 1.00 0.00 H new ATOM 383 N CYS A 58 0.619 -1.420 3.990 1.00 0.00 N ATOM 384 CA CYS A 58 -0.737 -1.941 4.163 1.00 0.00 C ATOM 385 C CYS A 58 -0.990 -2.281 5.622 1.00 0.00 C ATOM 386 O CYS A 58 -0.279 -3.087 6.190 1.00 0.00 O ATOM 387 CB CYS A 58 -0.890 -3.183 3.280 1.00 0.00 C ATOM 388 SG CYS A 58 -2.188 -4.391 3.740 1.00 0.00 S ATOM 0 H CYS A 58 1.204 -2.003 3.392 1.00 0.00 H new ATOM 0 HA CYS A 58 -1.469 -1.189 3.869 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -1.086 -2.849 2.261 1.00 0.00 H new ATOM 0 HB3 CYS A 58 0.066 -3.706 3.266 1.00 0.00 H new ATOM 393 N LYS A 59 -2.025 -1.684 6.209 1.00 0.00 N ATOM 394 CA LYS A 59 -2.281 -1.810 7.652 1.00 0.00 C ATOM 395 C LYS A 59 -3.122 -3.041 7.995 1.00 0.00 C ATOM 396 O LYS A 59 -3.449 -3.280 9.159 1.00 0.00 O ATOM 397 CB LYS A 59 -2.961 -0.549 8.169 1.00 0.00 C ATOM 398 CG LYS A 59 -2.146 0.703 7.926 1.00 0.00 C ATOM 399 CD LYS A 59 -2.801 1.929 8.521 1.00 0.00 C ATOM 400 CE LYS A 59 -1.894 3.139 8.405 1.00 0.00 C ATOM 401 NZ LYS A 59 -0.610 2.934 9.120 1.00 0.00 N ATOM 0 H LYS A 59 -2.703 -1.107 5.712 1.00 0.00 H new ATOM 0 HA LYS A 59 -1.316 -1.938 8.142 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -3.933 -0.443 7.687 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -3.145 -0.654 9.238 1.00 0.00 H new ATOM 0 HG2 LYS A 59 -1.152 0.578 8.356 1.00 0.00 H new ATOM 0 HG3 LYS A 59 -2.013 0.847 6.854 1.00 0.00 H new ATOM 0 HD2 LYS A 59 -3.744 2.126 8.011 1.00 0.00 H new ATOM 0 HD3 LYS A 59 -3.038 1.747 9.569 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -1.696 3.345 7.353 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -2.401 4.014 8.812 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -0.178 3.857 9.328 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 -0.786 2.425 10.010 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 0.034 2.377 8.524 1.00 0.00 H new ATOM 415 N ILE A 60 -3.456 -3.820 6.970 1.00 0.00 N ATOM 416 CA ILE A 60 -4.211 -5.052 7.137 1.00 0.00 C ATOM 417 C ILE A 60 -3.272 -6.192 7.562 1.00 0.00 C ATOM 418 O ILE A 60 -3.638 -7.035 8.381 1.00 0.00 O ATOM 419 CB ILE A 60 -4.963 -5.432 5.819 1.00 0.00 C ATOM 420 CG1 ILE A 60 -5.715 -4.212 5.250 1.00 0.00 C ATOM 421 CG2 ILE A 60 -5.947 -6.573 6.064 1.00 0.00 C ATOM 422 CD1 ILE A 60 -6.332 -4.431 3.880 1.00 0.00 C ATOM 0 H ILE A 60 -3.210 -3.613 6.002 1.00 0.00 H new ATOM 0 HA ILE A 60 -4.955 -4.894 7.917 1.00 0.00 H new ATOM 0 HB ILE A 60 -4.218 -5.760 5.094 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -6.503 -3.930 5.948 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -5.024 -3.371 5.192 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -6.458 -6.819 5.133 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -5.407 -7.448 6.424 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -6.680 -6.267 6.810 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -6.840 -3.521 3.560 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -5.549 -4.681 3.164 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -7.051 -5.249 3.931 1.00 0.00 H new ATOM 434 N CYS A 61 -2.039 -6.179 7.050 1.00 0.00 N ATOM 435 CA CYS A 61 -1.114 -7.291 7.293 1.00 0.00 C ATOM 436 C CYS A 61 0.313 -6.828 7.577 1.00 0.00 C ATOM 437 O CYS A 61 1.158 -7.657 7.905 1.00 0.00 O ATOM 438 CB CYS A 61 -1.103 -8.238 6.101 1.00 0.00 C ATOM 439 SG CYS A 61 -0.273 -7.557 4.635 1.00 0.00 S ATOM 0 H CYS A 61 -1.662 -5.426 6.475 1.00 0.00 H new ATOM 0 HA CYS A 61 -1.477 -7.804 8.183 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -0.608 -9.165 6.390 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -2.130 -8.492 5.841 1.00 0.00 H new ATOM 444 N GLU A 62 0.576 -5.516 7.387 1.00 0.00 N ATOM 445 CA GLU A 62 1.880 -4.865 7.669 1.00 0.00 C ATOM 446 C GLU A 62 2.972 -5.301 6.688 1.00 0.00 C ATOM 447 O GLU A 62 4.158 -5.308 7.011 1.00 0.00 O ATOM 448 CB GLU A 62 2.319 -5.060 9.134 1.00 0.00 C ATOM 449 CG GLU A 62 1.364 -4.453 10.155 1.00 0.00 C ATOM 450 CD GLU A 62 1.249 -2.951 10.032 1.00 0.00 C ATOM 451 OE1 GLU A 62 0.429 -2.470 9.228 1.00 0.00 O ATOM 452 OE2 GLU A 62 1.972 -2.238 10.746 1.00 0.00 O ATOM 0 H GLU A 62 -0.123 -4.866 7.027 1.00 0.00 H new ATOM 0 HA GLU A 62 1.730 -3.796 7.518 1.00 0.00 H new ATOM 0 HB2 GLU A 62 2.417 -6.127 9.334 1.00 0.00 H new ATOM 0 HB3 GLU A 62 3.306 -4.618 9.268 1.00 0.00 H new ATOM 0 HG2 GLU A 62 0.377 -4.899 10.032 1.00 0.00 H new ATOM 0 HG3 GLU A 62 1.705 -4.705 11.159 1.00 0.00 H new ATOM 459 N SER A 63 2.559 -5.610 5.469 1.00 0.00 N ATOM 460 CA SER A 63 3.489 -5.928 4.402 1.00 0.00 C ATOM 461 C SER A 63 3.671 -4.726 3.486 1.00 0.00 C ATOM 462 O SER A 63 2.718 -3.971 3.230 1.00 0.00 O ATOM 463 CB SER A 63 2.984 -7.129 3.604 1.00 0.00 C ATOM 464 OG SER A 63 3.871 -7.496 2.565 1.00 0.00 O ATOM 0 H SER A 63 1.577 -5.647 5.195 1.00 0.00 H new ATOM 0 HA SER A 63 4.454 -6.180 4.842 1.00 0.00 H new ATOM 0 HB2 SER A 63 2.845 -7.976 4.276 1.00 0.00 H new ATOM 0 HB3 SER A 63 2.008 -6.895 3.179 1.00 0.00 H new ATOM 0 HG SER A 63 3.359 -7.849 1.807 1.00 0.00 H new ATOM 470 N TYR A 64 4.893 -4.572 3.000 1.00 0.00 N ATOM 471 CA TYR A 64 5.241 -3.496 2.090 1.00 0.00 C ATOM 472 C TYR A 64 5.062 -3.939 0.630 1.00 0.00 C ATOM 473 O TYR A 64 5.017 -3.097 -0.271 1.00 0.00 O ATOM 474 CB TYR A 64 6.689 -3.032 2.350 1.00 0.00 C ATOM 475 CG TYR A 64 7.085 -1.797 1.570 1.00 0.00 C ATOM 476 CD1 TYR A 64 6.523 -0.561 1.852 1.00 0.00 C ATOM 477 CD2 TYR A 64 8.006 -1.879 0.538 1.00 0.00 C ATOM 478 CE1 TYR A 64 6.875 0.560 1.128 1.00 0.00 C ATOM 479 CE2 TYR A 64 8.364 -0.766 -0.187 1.00 0.00 C ATOM 480 CZ TYR A 64 7.795 0.451 0.109 1.00 0.00 C ATOM 481 OH TYR A 64 8.146 1.566 -0.615 1.00 0.00 O ATOM 0 H TYR A 64 5.671 -5.191 3.227 1.00 0.00 H new ATOM 0 HA TYR A 64 4.570 -2.656 2.269 1.00 0.00 H new ATOM 0 HB2 TYR A 64 6.811 -2.832 3.415 1.00 0.00 H new ATOM 0 HB3 TYR A 64 7.371 -3.844 2.098 1.00 0.00 H new ATOM 0 HD1 TYR A 64 5.800 -0.474 2.649 1.00 0.00 H new ATOM 0 HD2 TYR A 64 8.451 -2.834 0.299 1.00 0.00 H new ATOM 0 HE1 TYR A 64 6.432 1.517 1.359 1.00 0.00 H new ATOM 0 HE2 TYR A 64 9.088 -0.847 -0.984 1.00 0.00 H new ATOM 0 HH TYR A 64 8.806 1.319 -1.296 1.00 0.00 H new ATOM 491 N ASN A 65 4.934 -5.261 0.413 1.00 0.00 N ATOM 492 CA ASN A 65 4.804 -5.843 -0.932 1.00 0.00 C ATOM 493 C ASN A 65 3.434 -5.518 -1.537 1.00 0.00 C ATOM 494 O ASN A 65 2.453 -6.248 -1.357 1.00 0.00 O ATOM 495 CB ASN A 65 5.027 -7.367 -0.899 1.00 0.00 C ATOM 496 CG ASN A 65 5.207 -7.959 -2.292 1.00 0.00 C ATOM 497 OD1 ASN A 65 5.771 -7.324 -3.180 1.00 0.00 O ATOM 498 ND2 ASN A 65 4.724 -9.171 -2.494 1.00 0.00 N ATOM 0 H ASN A 65 4.918 -5.952 1.163 1.00 0.00 H new ATOM 0 HA ASN A 65 5.574 -5.398 -1.562 1.00 0.00 H new ATOM 0 HB2 ASN A 65 5.908 -7.589 -0.296 1.00 0.00 H new ATOM 0 HB3 ASN A 65 4.178 -7.845 -0.411 1.00 0.00 H new ATOM 0 HD21 ASN A 65 4.813 -9.609 -3.411 1.00 0.00 H new ATOM 0 HD22 ASN A 65 4.262 -9.669 -1.733 1.00 0.00 H new ATOM 505 N THR A 66 3.382 -4.384 -2.224 1.00 0.00 N ATOM 506 CA THR A 66 2.144 -3.829 -2.730 1.00 0.00 C ATOM 507 C THR A 66 2.349 -3.219 -4.107 1.00 0.00 C ATOM 508 O THR A 66 3.458 -2.841 -4.489 1.00 0.00 O ATOM 509 CB THR A 66 1.567 -2.733 -1.791 1.00 0.00 C ATOM 510 OG1 THR A 66 2.586 -1.793 -1.441 1.00 0.00 O ATOM 511 CG2 THR A 66 0.966 -3.314 -0.520 1.00 0.00 C ATOM 0 H THR A 66 4.205 -3.824 -2.444 1.00 0.00 H new ATOM 0 HA THR A 66 1.436 -4.656 -2.784 1.00 0.00 H new ATOM 0 HB THR A 66 0.769 -2.235 -2.342 1.00 0.00 H new ATOM 0 HG1 THR A 66 3.291 -2.248 -0.935 1.00 0.00 H new ATOM 0 HG21 THR A 66 0.577 -2.507 0.101 1.00 0.00 H new ATOM 0 HG22 THR A 66 0.155 -3.995 -0.779 1.00 0.00 H new ATOM 0 HG23 THR A 66 1.734 -3.857 0.030 1.00 0.00 H new ATOM 519 N ALA A 67 1.258 -3.138 -4.826 1.00 0.00 N ATOM 520 CA ALA A 67 1.187 -2.508 -6.121 1.00 0.00 C ATOM 521 C ALA A 67 0.139 -1.412 -6.043 1.00 0.00 C ATOM 522 O ALA A 67 -1.010 -1.707 -5.726 1.00 0.00 O ATOM 523 CB ALA A 67 0.814 -3.543 -7.171 1.00 0.00 C ATOM 0 H ALA A 67 0.365 -3.521 -4.516 1.00 0.00 H new ATOM 0 HA ALA A 67 2.149 -2.079 -6.402 1.00 0.00 H new ATOM 0 HB1 ALA A 67 0.761 -3.066 -8.149 1.00 0.00 H new ATOM 0 HB2 ALA A 67 1.569 -4.329 -7.191 1.00 0.00 H new ATOM 0 HB3 ALA A 67 -0.155 -3.977 -6.926 1.00 0.00 H new ATOM 529 N GLN A 68 0.544 -0.161 -6.289 1.00 0.00 N ATOM 530 CA GLN A 68 -0.347 0.998 -6.136 1.00 0.00 C ATOM 531 C GLN A 68 -1.510 0.938 -7.140 1.00 0.00 C ATOM 532 O GLN A 68 -1.342 1.215 -8.330 1.00 0.00 O ATOM 533 CB GLN A 68 0.451 2.290 -6.296 1.00 0.00 C ATOM 534 CG GLN A 68 -0.261 3.521 -5.761 1.00 0.00 C ATOM 535 CD GLN A 68 0.685 4.680 -5.564 1.00 0.00 C ATOM 536 OE1 GLN A 68 0.882 5.487 -6.446 1.00 0.00 O ATOM 537 NE2 GLN A 68 1.298 4.748 -4.403 1.00 0.00 N ATOM 0 H GLN A 68 1.487 0.077 -6.596 1.00 0.00 H new ATOM 0 HA GLN A 68 -0.779 0.976 -5.136 1.00 0.00 H new ATOM 0 HB2 GLN A 68 1.406 2.182 -5.782 1.00 0.00 H new ATOM 0 HB3 GLN A 68 0.673 2.441 -7.353 1.00 0.00 H new ATOM 0 HG2 GLN A 68 -1.052 3.812 -6.453 1.00 0.00 H new ATOM 0 HG3 GLN A 68 -0.740 3.279 -4.812 1.00 0.00 H new ATOM 0 HE21 GLN A 68 1.107 4.050 -3.684 1.00 0.00 H new ATOM 0 HE22 GLN A 68 1.965 5.498 -4.221 1.00 0.00 H new ATOM 546 N ALA A 69 -2.678 0.560 -6.626 1.00 0.00 N ATOM 547 CA ALA A 69 -3.839 0.230 -7.433 1.00 0.00 C ATOM 548 C ALA A 69 -4.668 1.461 -7.751 1.00 0.00 C ATOM 549 O ALA A 69 -4.723 2.408 -6.956 1.00 0.00 O ATOM 550 CB ALA A 69 -4.702 -0.787 -6.705 1.00 0.00 C ATOM 0 H ALA A 69 -2.842 0.475 -5.623 1.00 0.00 H new ATOM 0 HA ALA A 69 -3.481 -0.190 -8.373 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -5.571 -1.030 -7.316 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -4.122 -1.692 -6.522 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -5.032 -0.369 -5.754 1.00 0.00 H new ATOM 556 N GLY A 70 -5.321 1.428 -8.914 1.00 0.00 N ATOM 557 CA GLY A 70 -6.188 2.513 -9.337 1.00 0.00 C ATOM 558 C GLY A 70 -5.409 3.712 -9.811 1.00 0.00 C ATOM 559 O GLY A 70 -4.924 3.733 -10.944 1.00 0.00 O ATOM 0 H GLY A 70 -5.261 0.656 -9.577 1.00 0.00 H new ATOM 0 HA2 GLY A 70 -6.839 2.164 -10.139 1.00 0.00 H new ATOM 0 HA3 GLY A 70 -6.833 2.805 -8.508 1.00 0.00 H new ATOM 563 N GLY A 71 -5.284 4.696 -8.929 1.00 0.00 N ATOM 564 CA GLY A 71 -4.518 5.884 -9.217 1.00 0.00 C ATOM 565 C GLY A 71 -3.072 5.731 -8.817 1.00 0.00 C ATOM 566 O GLY A 71 -2.678 6.150 -7.729 1.00 0.00 O ATOM 0 H GLY A 71 -5.711 4.686 -8.003 1.00 0.00 H new ATOM 0 HA2 GLY A 71 -4.578 6.106 -10.283 1.00 0.00 H new ATOM 0 HA3 GLY A 71 -4.953 6.733 -8.690 1.00 0.00 H new ATOM 570 N ARG A 72 -2.296 5.098 -9.687 1.00 0.00 N ATOM 571 CA ARG A 72 -0.861 4.981 -9.488 1.00 0.00 C ATOM 572 C ARG A 72 -0.179 6.296 -9.859 1.00 0.00 C ATOM 573 O ARG A 72 -0.359 6.834 -10.958 1.00 0.00 O ATOM 574 CB ARG A 72 -0.272 3.800 -10.280 1.00 0.00 C ATOM 575 CG ARG A 72 -0.627 3.783 -11.757 1.00 0.00 C ATOM 576 CD ARG A 72 0.043 2.629 -12.475 1.00 0.00 C ATOM 577 NE ARG A 72 -0.284 2.606 -13.899 1.00 0.00 N ATOM 578 CZ ARG A 72 0.038 1.619 -14.737 1.00 0.00 C ATOM 579 NH1 ARG A 72 0.718 0.562 -14.318 1.00 0.00 N ATOM 580 NH2 ARG A 72 -0.321 1.700 -16.007 1.00 0.00 N ATOM 0 H ARG A 72 -2.640 4.657 -10.540 1.00 0.00 H new ATOM 0 HA ARG A 72 -0.675 4.776 -8.434 1.00 0.00 H new ATOM 0 HB2 ARG A 72 0.813 3.820 -10.182 1.00 0.00 H new ATOM 0 HB3 ARG A 72 -0.616 2.870 -9.827 1.00 0.00 H new ATOM 0 HG2 ARG A 72 -1.708 3.706 -11.872 1.00 0.00 H new ATOM 0 HG3 ARG A 72 -0.324 4.724 -12.216 1.00 0.00 H new ATOM 0 HD2 ARG A 72 1.123 2.704 -12.352 1.00 0.00 H new ATOM 0 HD3 ARG A 72 -0.265 1.689 -12.017 1.00 0.00 H new ATOM 0 HE ARG A 72 -0.795 3.402 -14.280 1.00 0.00 H new ATOM 0 HH11 ARG A 72 1.004 0.494 -13.341 1.00 0.00 H new ATOM 0 HH12 ARG A 72 0.956 -0.184 -14.972 1.00 0.00 H new ATOM 0 HH21 ARG A 72 -0.840 2.513 -16.339 1.00 0.00 H new ATOM 0 HH22 ARG A 72 -0.079 0.950 -16.654 1.00 0.00 H new ATOM 594 N ARG A 73 0.570 6.822 -8.913 1.00 0.00 N ATOM 595 CA ARG A 73 1.188 8.116 -9.052 1.00 0.00 C ATOM 596 C ARG A 73 2.530 8.000 -9.753 1.00 0.00 C ATOM 597 O ARG A 73 3.512 7.502 -9.195 1.00 0.00 O ATOM 598 CB ARG A 73 1.353 8.774 -7.679 1.00 0.00 C ATOM 599 CG ARG A 73 0.806 10.191 -7.617 1.00 0.00 C ATOM 600 CD ARG A 73 1.533 11.122 -8.572 1.00 0.00 C ATOM 601 NE ARG A 73 0.955 12.460 -8.606 1.00 0.00 N ATOM 602 CZ ARG A 73 1.188 13.351 -9.573 1.00 0.00 C ATOM 603 NH1 ARG A 73 1.945 13.040 -10.627 1.00 0.00 N ATOM 604 NH2 ARG A 73 0.650 14.555 -9.490 1.00 0.00 N ATOM 0 H ARG A 73 0.766 6.360 -8.025 1.00 0.00 H new ATOM 0 HA ARG A 73 0.540 8.744 -9.664 1.00 0.00 H new ATOM 0 HB2 ARG A 73 0.848 8.165 -6.930 1.00 0.00 H new ATOM 0 HB3 ARG A 73 2.411 8.789 -7.417 1.00 0.00 H new ATOM 0 HG2 ARG A 73 -0.257 10.181 -7.859 1.00 0.00 H new ATOM 0 HG3 ARG A 73 0.898 10.571 -6.600 1.00 0.00 H new ATOM 0 HD2 ARG A 73 2.580 11.191 -8.278 1.00 0.00 H new ATOM 0 HD3 ARG A 73 1.511 10.696 -9.575 1.00 0.00 H new ATOM 0 HE ARG A 73 0.334 12.732 -7.844 1.00 0.00 H new ATOM 0 HH11 ARG A 73 2.356 12.110 -10.703 1.00 0.00 H new ATOM 0 HH12 ARG A 73 2.113 13.733 -11.357 1.00 0.00 H new ATOM 0 HH21 ARG A 73 0.062 14.797 -8.692 1.00 0.00 H new ATOM 0 HH22 ARG A 73 0.822 15.242 -10.224 1.00 0.00 H new ATOM 618 N ILE A 74 2.539 8.451 -10.993 1.00 0.00 N ATOM 619 CA ILE A 74 3.750 8.541 -11.771 1.00 0.00 C ATOM 620 C ILE A 74 4.352 9.932 -11.576 1.00 0.00 C ATOM 621 O ILE A 74 3.937 10.911 -12.207 1.00 0.00 O ATOM 622 CB ILE A 74 3.482 8.258 -13.279 1.00 0.00 C ATOM 623 CG1 ILE A 74 2.752 6.912 -13.450 1.00 0.00 C ATOM 624 CG2 ILE A 74 4.788 8.252 -14.074 1.00 0.00 C ATOM 625 CD1 ILE A 74 2.220 6.664 -14.850 1.00 0.00 C ATOM 0 H ILE A 74 1.703 8.765 -11.486 1.00 0.00 H new ATOM 0 HA ILE A 74 4.454 7.782 -11.428 1.00 0.00 H new ATOM 0 HB ILE A 74 2.848 9.056 -13.666 1.00 0.00 H new ATOM 0 HG12 ILE A 74 3.435 6.105 -13.185 1.00 0.00 H new ATOM 0 HG13 ILE A 74 1.921 6.870 -12.745 1.00 0.00 H new ATOM 0 HG21 ILE A 74 4.574 8.052 -15.124 1.00 0.00 H new ATOM 0 HG22 ILE A 74 5.275 9.223 -13.981 1.00 0.00 H new ATOM 0 HG23 ILE A 74 5.448 7.477 -13.684 1.00 0.00 H new ATOM 0 HD11 ILE A 74 1.721 5.696 -14.883 1.00 0.00 H new ATOM 0 HD12 ILE A 74 1.510 7.448 -15.113 1.00 0.00 H new ATOM 0 HD13 ILE A 74 3.047 6.670 -15.560 1.00 0.00 H new ATOM 637 N SER A 75 5.270 10.015 -10.629 1.00 0.00 N ATOM 638 CA SER A 75 6.034 11.227 -10.399 1.00 0.00 C ATOM 639 C SER A 75 7.411 11.052 -11.024 1.00 0.00 C ATOM 640 O SER A 75 7.806 11.798 -11.925 1.00 0.00 O ATOM 641 CB SER A 75 6.144 11.511 -8.894 1.00 0.00 C ATOM 642 OG SER A 75 4.863 11.575 -8.290 1.00 0.00 O ATOM 0 H SER A 75 5.506 9.247 -10.000 1.00 0.00 H new ATOM 0 HA SER A 75 5.533 12.080 -10.857 1.00 0.00 H new ATOM 0 HB2 SER A 75 6.736 10.730 -8.416 1.00 0.00 H new ATOM 0 HB3 SER A 75 6.671 12.452 -8.736 1.00 0.00 H new ATOM 0 HG SER A 75 4.962 11.755 -7.332 1.00 0.00 H new ATOM 648 N LEU A 76 8.111 10.017 -10.572 1.00 0.00 N ATOM 649 CA LEU A 76 9.414 9.674 -11.097 1.00 0.00 C ATOM 650 C LEU A 76 9.394 8.262 -11.670 1.00 0.00 C ATOM 651 O LEU A 76 9.441 7.273 -10.935 1.00 0.00 O ATOM 652 CB LEU A 76 10.476 9.801 -10.004 1.00 0.00 C ATOM 653 CG LEU A 76 11.902 9.440 -10.418 1.00 0.00 C ATOM 654 CD1 LEU A 76 12.415 10.378 -11.494 1.00 0.00 C ATOM 655 CD2 LEU A 76 12.809 9.468 -9.213 1.00 0.00 C ATOM 0 H LEU A 76 7.785 9.396 -9.831 1.00 0.00 H new ATOM 0 HA LEU A 76 9.665 10.367 -11.900 1.00 0.00 H new ATOM 0 HB2 LEU A 76 10.473 10.828 -9.638 1.00 0.00 H new ATOM 0 HB3 LEU A 76 10.188 9.164 -9.168 1.00 0.00 H new ATOM 0 HG LEU A 76 11.895 8.432 -10.834 1.00 0.00 H new ATOM 0 HD11 LEU A 76 13.432 10.096 -11.768 1.00 0.00 H new ATOM 0 HD12 LEU A 76 11.771 10.312 -12.371 1.00 0.00 H new ATOM 0 HD13 LEU A 76 12.411 11.401 -11.117 1.00 0.00 H new ATOM 0 HD21 LEU A 76 13.824 9.210 -9.515 1.00 0.00 H new ATOM 0 HD22 LEU A 76 12.804 10.467 -8.777 1.00 0.00 H new ATOM 0 HD23 LEU A 76 12.456 8.748 -8.475 1.00 0.00 H new ATOM 667 N ASP A 77 9.287 8.190 -12.985 1.00 0.00 N ATOM 668 CA ASP A 77 9.303 6.924 -13.717 1.00 0.00 C ATOM 669 C ASP A 77 9.797 7.188 -15.144 1.00 0.00 C ATOM 670 O ASP A 77 9.649 6.376 -16.056 1.00 0.00 O ATOM 671 CB ASP A 77 7.889 6.309 -13.703 1.00 0.00 C ATOM 672 CG ASP A 77 7.842 4.870 -14.182 1.00 0.00 C ATOM 673 OD1 ASP A 77 8.543 4.025 -13.602 1.00 0.00 O ATOM 674 OD2 ASP A 77 7.122 4.593 -15.156 1.00 0.00 O ATOM 0 H ASP A 77 9.186 9.010 -13.584 1.00 0.00 H new ATOM 0 HA ASP A 77 9.979 6.210 -13.247 1.00 0.00 H new ATOM 0 HB2 ASP A 77 7.492 6.358 -12.689 1.00 0.00 H new ATOM 0 HB3 ASP A 77 7.234 6.913 -14.331 1.00 0.00 H new ATOM 679 N GLN A 78 10.440 8.337 -15.309 1.00 0.00 N ATOM 680 CA GLN A 78 10.811 8.831 -16.624 1.00 0.00 C ATOM 681 C GLN A 78 12.328 8.830 -16.777 1.00 0.00 C ATOM 682 O GLN A 78 13.048 8.554 -15.815 1.00 0.00 O ATOM 683 CB GLN A 78 10.241 10.243 -16.820 1.00 0.00 C ATOM 684 CG GLN A 78 8.789 10.377 -16.378 1.00 0.00 C ATOM 685 CD GLN A 78 8.213 11.749 -16.634 1.00 0.00 C ATOM 686 OE1 GLN A 78 7.665 12.013 -17.697 1.00 0.00 O ATOM 687 NE2 GLN A 78 8.326 12.626 -15.654 1.00 0.00 N ATOM 0 H GLN A 78 10.716 8.947 -14.540 1.00 0.00 H new ATOM 0 HA GLN A 78 10.395 8.176 -17.390 1.00 0.00 H new ATOM 0 HB2 GLN A 78 10.850 10.953 -16.261 1.00 0.00 H new ATOM 0 HB3 GLN A 78 10.319 10.515 -17.873 1.00 0.00 H new ATOM 0 HG2 GLN A 78 8.187 9.634 -16.901 1.00 0.00 H new ATOM 0 HG3 GLN A 78 8.718 10.153 -15.314 1.00 0.00 H new ATOM 0 HE21 GLN A 78 8.791 12.363 -14.785 1.00 0.00 H new ATOM 0 HE22 GLN A 78 7.949 13.567 -15.766 1.00 0.00 H new ATOM 696 N GLN A 79 12.803 9.118 -17.984 1.00 0.00 N ATOM 697 CA GLN A 79 14.238 9.176 -18.248 1.00 0.00 C ATOM 698 C GLN A 79 14.789 10.544 -17.850 1.00 0.00 C ATOM 699 O GLN A 79 14.495 11.536 -18.540 1.00 0.00 O ATOM 700 CB GLN A 79 14.543 8.872 -19.725 1.00 0.00 C ATOM 701 CG GLN A 79 14.087 7.493 -20.212 1.00 0.00 C ATOM 702 CD GLN A 79 14.733 6.337 -19.472 1.00 0.00 C ATOM 703 OE1 GLN A 79 15.798 5.860 -19.853 1.00 0.00 O ATOM 704 NE2 GLN A 79 14.081 5.864 -18.424 1.00 0.00 N ATOM 705 OXT GLN A 79 15.483 10.622 -16.820 1.00 0.00 O ATOM 0 H GLN A 79 12.217 9.315 -18.795 1.00 0.00 H new ATOM 0 HA GLN A 79 14.730 8.412 -17.646 1.00 0.00 H new ATOM 0 HB2 GLN A 79 14.067 9.634 -20.342 1.00 0.00 H new ATOM 0 HB3 GLN A 79 15.618 8.959 -19.883 1.00 0.00 H new ATOM 0 HG2 GLN A 79 13.005 7.420 -20.106 1.00 0.00 H new ATOM 0 HG3 GLN A 79 14.310 7.402 -21.275 1.00 0.00 H new ATOM 0 HE21 GLN A 79 13.198 6.288 -18.139 1.00 0.00 H new ATOM 0 HE22 GLN A 79 14.461 5.075 -17.901 1.00 0.00 H new TER 714 GLN A 79 HETATM 715 ZN ZN A 80 -1.620 -6.539 3.036 1.00 0.00 ZN