USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 267 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 -167:sc= -1.38 (180deg=-1.65) USER MOD Set 1.2: A 66 THR OG1 : rot -140:sc= 0 USER MOD Set 2.1: A 40 CYS SG : rot 118:sc= 1 USER MOD Set 2.2: A 43 CYS SG : rot -60:sc= 0.489 USER MOD Set 2.3: A 58 CYS SG : rot -129:sc= 0.763 USER MOD Set 2.4: A 61 CYS SG : rot 170:sc= -0.0869 USER MOD Set 3.1: A 41 ASN : amide:sc= 0.224 K(o=-0.81,f=-1.5) USER MOD Set 3.2: A 65 ASN : amide:sc= -1.03 K(o=-0.81,f=-1.5) USER MOD Single : A 34 MET CE :methyl 164:sc= 0 (180deg=-0.142) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 ASN : amide:sc= -0.0648 K(o=-0.065,f=-2!) USER MOD Single : A 47 SER OG : rot 110:sc= 0.152 USER MOD Single : A 48 THR OG1 : rot -39:sc= 0.854 USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 HIS : no HE2:sc= -0.121 K(o=-0.12,f=-1.3) USER MOD Single : A 57 LYS NZ :NH3+ 168:sc= 0.501 (180deg=0.265) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 SER OG : rot -151:sc= 0.672 USER MOD Single : A 64 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 GLN : amide:sc= -0.0176 X(o=-0.018,f=-0.37) USER MOD ----------------------------------------------------------------- ATOM 15 N MET A 34 0.821 13.183 5.886 1.00 0.00 N ATOM 16 CA MET A 34 0.605 12.997 4.459 1.00 0.00 C ATOM 17 C MET A 34 -0.065 11.649 4.256 1.00 0.00 C ATOM 18 O MET A 34 0.471 10.638 4.678 1.00 0.00 O ATOM 19 CB MET A 34 1.947 13.052 3.706 1.00 0.00 C ATOM 20 CG MET A 34 1.845 12.851 2.197 1.00 0.00 C ATOM 21 SD MET A 34 3.461 12.879 1.396 1.00 0.00 S ATOM 22 CE MET A 34 3.011 12.483 -0.287 1.00 0.00 C ATOM 0 HA MET A 34 -0.030 13.791 4.066 1.00 0.00 H new ATOM 0 HB2 MET A 34 2.416 14.017 3.899 1.00 0.00 H new ATOM 0 HB3 MET A 34 2.609 12.289 4.116 1.00 0.00 H new ATOM 0 HG2 MET A 34 1.356 11.899 1.991 1.00 0.00 H new ATOM 0 HG3 MET A 34 1.216 13.632 1.770 1.00 0.00 H new ATOM 0 HE1 MET A 34 3.836 12.736 -0.953 1.00 0.00 H new ATOM 0 HE2 MET A 34 2.795 11.417 -0.365 1.00 0.00 H new ATOM 0 HE3 MET A 34 2.127 13.054 -0.571 1.00 0.00 H new ATOM 32 N THR A 35 -1.244 11.636 3.659 1.00 0.00 N ATOM 33 CA THR A 35 -1.942 10.388 3.394 1.00 0.00 C ATOM 34 C THR A 35 -1.930 10.053 1.917 1.00 0.00 C ATOM 35 O THR A 35 -2.293 10.879 1.081 1.00 0.00 O ATOM 36 CB THR A 35 -3.398 10.415 3.894 1.00 0.00 C ATOM 37 OG1 THR A 35 -3.994 11.692 3.628 1.00 0.00 O ATOM 38 CG2 THR A 35 -3.469 10.102 5.375 1.00 0.00 C ATOM 0 H THR A 35 -1.738 12.473 3.349 1.00 0.00 H new ATOM 0 HA THR A 35 -1.403 9.617 3.945 1.00 0.00 H new ATOM 0 HB THR A 35 -3.955 9.648 3.356 1.00 0.00 H new ATOM 0 HG1 THR A 35 -4.920 11.694 3.949 1.00 0.00 H new ATOM 0 HG21 THR A 35 -4.508 10.128 5.703 1.00 0.00 H new ATOM 0 HG22 THR A 35 -3.055 9.110 5.558 1.00 0.00 H new ATOM 0 HG23 THR A 35 -2.895 10.843 5.931 1.00 0.00 H new ATOM 46 N VAL A 36 -1.471 8.849 1.613 1.00 0.00 N ATOM 47 CA VAL A 36 -1.478 8.327 0.259 1.00 0.00 C ATOM 48 C VAL A 36 -2.244 7.009 0.226 1.00 0.00 C ATOM 49 O VAL A 36 -2.252 6.252 1.202 1.00 0.00 O ATOM 50 CB VAL A 36 -0.041 8.124 -0.324 1.00 0.00 C ATOM 51 CG1 VAL A 36 0.703 9.449 -0.414 1.00 0.00 C ATOM 52 CG2 VAL A 36 0.789 7.116 0.477 1.00 0.00 C ATOM 0 H VAL A 36 -1.082 8.206 2.302 1.00 0.00 H new ATOM 0 HA VAL A 36 -1.970 9.068 -0.370 1.00 0.00 H new ATOM 0 HB VAL A 36 -0.175 7.714 -1.325 1.00 0.00 H new ATOM 0 HG11 VAL A 36 1.699 9.280 -0.822 1.00 0.00 H new ATOM 0 HG12 VAL A 36 0.155 10.131 -1.065 1.00 0.00 H new ATOM 0 HG13 VAL A 36 0.788 9.887 0.581 1.00 0.00 H new ATOM 0 HG21 VAL A 36 1.776 7.017 0.025 1.00 0.00 H new ATOM 0 HG22 VAL A 36 0.894 7.465 1.504 1.00 0.00 H new ATOM 0 HG23 VAL A 36 0.289 6.148 0.472 1.00 0.00 H new ATOM 62 N ASP A 37 -2.911 6.747 -0.878 1.00 0.00 N ATOM 63 CA ASP A 37 -3.567 5.468 -1.066 1.00 0.00 C ATOM 64 C ASP A 37 -2.638 4.573 -1.869 1.00 0.00 C ATOM 65 O ASP A 37 -2.103 4.994 -2.895 1.00 0.00 O ATOM 66 CB ASP A 37 -4.909 5.655 -1.772 1.00 0.00 C ATOM 67 CG ASP A 37 -5.732 4.383 -1.811 1.00 0.00 C ATOM 68 OD1 ASP A 37 -6.446 4.104 -0.828 1.00 0.00 O ATOM 69 OD2 ASP A 37 -5.678 3.668 -2.818 1.00 0.00 O ATOM 0 H ASP A 37 -3.014 7.398 -1.656 1.00 0.00 H new ATOM 0 HA ASP A 37 -3.775 5.003 -0.102 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -5.477 6.435 -1.264 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -4.734 6.001 -2.791 1.00 0.00 H new ATOM 74 N ILE A 38 -2.417 3.369 -1.374 1.00 0.00 N ATOM 75 CA ILE A 38 -1.449 2.458 -1.967 1.00 0.00 C ATOM 76 C ILE A 38 -2.036 1.082 -2.230 1.00 0.00 C ATOM 77 O ILE A 38 -2.852 0.609 -1.464 1.00 0.00 O ATOM 78 CB ILE A 38 -0.168 2.330 -1.091 1.00 0.00 C ATOM 79 CG1 ILE A 38 -0.476 2.375 0.424 1.00 0.00 C ATOM 80 CG2 ILE A 38 0.824 3.417 -1.455 1.00 0.00 C ATOM 81 CD1 ILE A 38 -0.795 1.036 1.064 1.00 0.00 C ATOM 0 H ILE A 38 -2.898 2.995 -0.556 1.00 0.00 H new ATOM 0 HA ILE A 38 -1.173 2.894 -2.927 1.00 0.00 H new ATOM 0 HB ILE A 38 0.266 1.352 -1.300 1.00 0.00 H new ATOM 0 HG12 ILE A 38 0.381 2.810 0.939 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -1.319 3.046 0.586 1.00 0.00 H new ATOM 0 HG21 ILE A 38 1.716 3.318 -0.836 1.00 0.00 H new ATOM 0 HG22 ILE A 38 1.099 3.322 -2.505 1.00 0.00 H new ATOM 0 HG23 ILE A 38 0.372 4.394 -1.285 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -0.995 1.179 2.126 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -1.673 0.603 0.584 1.00 0.00 H new ATOM 0 HD13 ILE A 38 0.054 0.363 0.942 1.00 0.00 H new ATOM 93 N LEU A 39 -1.569 0.445 -3.294 1.00 0.00 N ATOM 94 CA LEU A 39 -1.982 -0.900 -3.663 1.00 0.00 C ATOM 95 C LEU A 39 -0.840 -1.860 -3.418 1.00 0.00 C ATOM 96 O LEU A 39 0.296 -1.591 -3.781 1.00 0.00 O ATOM 97 CB LEU A 39 -2.396 -0.969 -5.141 1.00 0.00 C ATOM 98 CG LEU A 39 -3.893 -0.814 -5.426 1.00 0.00 C ATOM 99 CD1 LEU A 39 -4.127 -0.630 -6.917 1.00 0.00 C ATOM 100 CD2 LEU A 39 -4.670 -2.025 -4.935 1.00 0.00 C ATOM 0 H LEU A 39 -0.885 0.852 -3.932 1.00 0.00 H new ATOM 0 HA LEU A 39 -2.842 -1.174 -3.052 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -1.860 -0.191 -5.685 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -2.066 -1.926 -5.546 1.00 0.00 H new ATOM 0 HG LEU A 39 -4.247 0.067 -4.891 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -5.195 -0.521 -7.107 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -3.604 0.263 -7.260 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -3.750 -1.500 -7.455 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -5.730 -1.889 -5.150 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -4.309 -2.919 -5.443 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -4.529 -2.136 -3.860 1.00 0.00 H new ATOM 112 N CYS A 40 -1.170 -2.970 -2.793 1.00 0.00 N ATOM 113 CA CYS A 40 -0.190 -3.975 -2.412 1.00 0.00 C ATOM 114 C CYS A 40 0.333 -4.734 -3.621 1.00 0.00 C ATOM 115 O CYS A 40 -0.405 -5.008 -4.566 1.00 0.00 O ATOM 116 CB CYS A 40 -0.843 -4.967 -1.481 1.00 0.00 C ATOM 117 SG CYS A 40 0.046 -5.327 0.045 1.00 0.00 S ATOM 0 H CYS A 40 -2.128 -3.205 -2.532 1.00 0.00 H new ATOM 0 HA CYS A 40 0.644 -3.465 -1.930 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.833 -4.593 -1.221 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -0.988 -5.902 -2.023 1.00 0.00 H new ATOM 0 HG CYS A 40 -0.679 -4.972 1.064 1.00 0.00 H new ATOM 122 N ASN A 41 1.602 -5.097 -3.564 1.00 0.00 N ATOM 123 CA ASN A 41 2.221 -5.897 -4.614 1.00 0.00 C ATOM 124 C ASN A 41 2.234 -7.390 -4.226 1.00 0.00 C ATOM 125 O ASN A 41 2.865 -8.214 -4.893 1.00 0.00 O ATOM 126 CB ASN A 41 3.657 -5.418 -4.882 1.00 0.00 C ATOM 127 CG ASN A 41 3.767 -3.928 -5.199 1.00 0.00 C ATOM 128 OD1 ASN A 41 2.845 -3.316 -5.736 1.00 0.00 O ATOM 129 ND2 ASN A 41 4.907 -3.338 -4.877 1.00 0.00 N ATOM 0 H ASN A 41 2.230 -4.850 -2.799 1.00 0.00 H new ATOM 0 HA ASN A 41 1.631 -5.775 -5.522 1.00 0.00 H new ATOM 0 HB2 ASN A 41 4.272 -5.639 -4.009 1.00 0.00 H new ATOM 0 HB3 ASN A 41 4.069 -5.987 -5.715 1.00 0.00 H new ATOM 0 HD21 ASN A 41 5.041 -2.346 -5.073 1.00 0.00 H new ATOM 0 HD22 ASN A 41 5.651 -3.875 -4.432 1.00 0.00 H new ATOM 136 N ASP A 42 1.536 -7.720 -3.129 1.00 0.00 N ATOM 137 CA ASP A 42 1.465 -9.094 -2.621 1.00 0.00 C ATOM 138 C ASP A 42 0.012 -9.563 -2.409 1.00 0.00 C ATOM 139 O ASP A 42 -0.391 -10.574 -2.983 1.00 0.00 O ATOM 140 CB ASP A 42 2.303 -9.253 -1.332 1.00 0.00 C ATOM 141 CG ASP A 42 2.082 -8.147 -0.312 1.00 0.00 C ATOM 142 OD1 ASP A 42 1.151 -8.265 0.506 1.00 0.00 O ATOM 143 OD2 ASP A 42 2.826 -7.148 -0.338 1.00 0.00 O ATOM 0 H ASP A 42 1.009 -7.046 -2.574 1.00 0.00 H new ATOM 0 HA ASP A 42 1.895 -9.741 -3.385 1.00 0.00 H new ATOM 0 HB2 ASP A 42 2.064 -10.212 -0.871 1.00 0.00 H new ATOM 0 HB3 ASP A 42 3.359 -9.282 -1.599 1.00 0.00 H new ATOM 148 N CYS A 43 -0.790 -8.828 -1.619 1.00 0.00 N ATOM 149 CA CYS A 43 -2.201 -9.209 -1.406 1.00 0.00 C ATOM 150 C CYS A 43 -3.121 -8.428 -2.348 1.00 0.00 C ATOM 151 O CYS A 43 -4.320 -8.692 -2.408 1.00 0.00 O ATOM 152 CB CYS A 43 -2.645 -9.027 0.066 1.00 0.00 C ATOM 153 SG CYS A 43 -3.067 -7.319 0.580 1.00 0.00 S ATOM 0 H CYS A 43 -0.496 -7.985 -1.126 1.00 0.00 H new ATOM 0 HA CYS A 43 -2.282 -10.271 -1.635 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -3.513 -9.662 0.243 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -1.846 -9.392 0.712 1.00 0.00 H new ATOM 0 HG CYS A 43 -2.029 -6.551 0.427 1.00 0.00 H new ATOM 158 N ASN A 44 -2.513 -7.483 -3.096 1.00 0.00 N ATOM 159 CA ASN A 44 -3.164 -6.667 -4.136 1.00 0.00 C ATOM 160 C ASN A 44 -4.367 -5.845 -3.627 1.00 0.00 C ATOM 161 O ASN A 44 -5.278 -5.530 -4.383 1.00 0.00 O ATOM 162 CB ASN A 44 -3.540 -7.550 -5.336 1.00 0.00 C ATOM 163 CG ASN A 44 -2.320 -8.085 -6.082 1.00 0.00 C ATOM 164 OD1 ASN A 44 -1.255 -8.330 -5.516 1.00 0.00 O ATOM 165 ND2 ASN A 44 -2.468 -8.251 -7.365 1.00 0.00 N ATOM 0 H ASN A 44 -1.523 -7.262 -2.987 1.00 0.00 H new ATOM 0 HA ASN A 44 -2.435 -5.922 -4.455 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -4.145 -8.388 -4.989 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -4.158 -6.975 -6.025 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -1.689 -8.592 -7.928 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -3.363 -8.040 -7.807 1.00 0.00 H new ATOM 172 N GLY A 45 -4.318 -5.446 -2.353 1.00 0.00 N ATOM 173 CA GLY A 45 -5.377 -4.634 -1.775 1.00 0.00 C ATOM 174 C GLY A 45 -4.891 -3.250 -1.403 1.00 0.00 C ATOM 175 O GLY A 45 -3.709 -3.075 -1.089 1.00 0.00 O ATOM 0 H GLY A 45 -3.559 -5.673 -1.711 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -6.199 -4.551 -2.486 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -5.771 -5.130 -0.888 1.00 0.00 H new ATOM 179 N ARG A 46 -5.794 -2.273 -1.439 1.00 0.00 N ATOM 180 CA ARG A 46 -5.424 -0.888 -1.181 1.00 0.00 C ATOM 181 C ARG A 46 -5.642 -0.497 0.284 1.00 0.00 C ATOM 182 O ARG A 46 -6.446 -1.109 1.001 1.00 0.00 O ATOM 183 CB ARG A 46 -6.165 0.089 -2.120 1.00 0.00 C ATOM 184 CG ARG A 46 -7.636 0.296 -1.798 1.00 0.00 C ATOM 185 CD ARG A 46 -8.206 1.499 -2.528 1.00 0.00 C ATOM 186 NE ARG A 46 -8.515 1.230 -3.936 1.00 0.00 N ATOM 187 CZ ARG A 46 -8.414 2.133 -4.919 1.00 0.00 C ATOM 188 NH1 ARG A 46 -7.811 3.295 -4.718 1.00 0.00 N ATOM 189 NH2 ARG A 46 -8.883 1.847 -6.129 1.00 0.00 N ATOM 0 H ARG A 46 -6.783 -2.416 -1.644 1.00 0.00 H new ATOM 0 HA ARG A 46 -4.357 -0.811 -1.390 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -5.661 1.055 -2.086 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -6.080 -0.279 -3.143 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -8.198 -0.597 -2.073 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -7.758 0.431 -0.723 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -9.113 1.827 -2.020 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -7.493 2.322 -2.470 1.00 0.00 H new ATOM 0 HE ARG A 46 -8.828 0.291 -4.183 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -7.415 3.513 -3.804 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -7.743 3.972 -5.478 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -9.318 0.942 -6.306 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -8.808 2.533 -6.880 1.00 0.00 H new ATOM 203 N SER A 47 -4.883 0.503 0.721 1.00 0.00 N ATOM 204 CA SER A 47 -5.020 1.077 2.053 1.00 0.00 C ATOM 205 C SER A 47 -4.675 2.566 2.008 1.00 0.00 C ATOM 206 O SER A 47 -3.615 2.940 1.505 1.00 0.00 O ATOM 207 CB SER A 47 -4.097 0.365 3.061 1.00 0.00 C ATOM 208 OG SER A 47 -4.411 -1.019 3.182 1.00 0.00 O ATOM 0 H SER A 47 -4.153 0.939 0.158 1.00 0.00 H new ATOM 0 HA SER A 47 -6.052 0.945 2.378 1.00 0.00 H new ATOM 0 HB2 SER A 47 -3.060 0.476 2.745 1.00 0.00 H new ATOM 0 HB3 SER A 47 -4.186 0.844 4.036 1.00 0.00 H new ATOM 0 HG SER A 47 -3.694 -1.553 2.781 1.00 0.00 H new ATOM 214 N THR A 48 -5.577 3.414 2.498 1.00 0.00 N ATOM 215 CA THR A 48 -5.281 4.835 2.629 1.00 0.00 C ATOM 216 C THR A 48 -4.583 5.055 3.964 1.00 0.00 C ATOM 217 O THR A 48 -5.203 4.944 5.020 1.00 0.00 O ATOM 218 CB THR A 48 -6.562 5.695 2.573 1.00 0.00 C ATOM 219 OG1 THR A 48 -7.471 5.148 1.613 1.00 0.00 O ATOM 220 CG2 THR A 48 -6.225 7.131 2.183 1.00 0.00 C ATOM 0 H THR A 48 -6.510 3.143 2.808 1.00 0.00 H new ATOM 0 HA THR A 48 -4.645 5.138 1.797 1.00 0.00 H new ATOM 0 HB THR A 48 -7.023 5.693 3.561 1.00 0.00 H new ATOM 0 HG1 THR A 48 -6.971 4.833 0.831 1.00 0.00 H new ATOM 0 HG21 THR A 48 -7.140 7.723 2.148 1.00 0.00 H new ATOM 0 HG22 THR A 48 -5.544 7.558 2.920 1.00 0.00 H new ATOM 0 HG23 THR A 48 -5.750 7.140 1.202 1.00 0.00 H new ATOM 228 N VAL A 49 -3.291 5.338 3.904 1.00 0.00 N ATOM 229 CA VAL A 49 -2.431 5.393 5.086 1.00 0.00 C ATOM 230 C VAL A 49 -1.423 6.516 4.945 1.00 0.00 C ATOM 231 O VAL A 49 -1.359 7.169 3.912 1.00 0.00 O ATOM 232 CB VAL A 49 -1.670 4.061 5.358 1.00 0.00 C ATOM 233 CG1 VAL A 49 -2.606 2.999 5.911 1.00 0.00 C ATOM 234 CG2 VAL A 49 -0.965 3.557 4.101 1.00 0.00 C ATOM 0 H VAL A 49 -2.803 5.538 3.031 1.00 0.00 H new ATOM 0 HA VAL A 49 -3.092 5.570 5.935 1.00 0.00 H new ATOM 0 HB VAL A 49 -0.908 4.267 6.110 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -2.048 2.080 6.091 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -3.041 3.349 6.847 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -3.402 2.805 5.192 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -0.444 2.626 4.325 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -1.701 3.381 3.317 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -0.246 4.303 3.763 1.00 0.00 H new ATOM 244 N GLN A 50 -0.646 6.740 5.993 1.00 0.00 N ATOM 245 CA GLN A 50 0.385 7.765 5.978 1.00 0.00 C ATOM 246 C GLN A 50 1.569 7.328 5.117 1.00 0.00 C ATOM 247 O GLN A 50 1.967 6.159 5.139 1.00 0.00 O ATOM 248 CB GLN A 50 0.855 8.062 7.399 1.00 0.00 C ATOM 249 CG GLN A 50 -0.260 8.555 8.295 1.00 0.00 C ATOM 250 CD GLN A 50 0.192 8.803 9.712 1.00 0.00 C ATOM 251 OE1 GLN A 50 0.128 7.918 10.561 1.00 0.00 O ATOM 252 NE2 GLN A 50 0.664 10.005 9.972 1.00 0.00 N ATOM 0 H GLN A 50 -0.711 6.222 6.869 1.00 0.00 H new ATOM 0 HA GLN A 50 -0.041 8.672 5.548 1.00 0.00 H new ATOM 0 HB2 GLN A 50 1.288 7.159 7.829 1.00 0.00 H new ATOM 0 HB3 GLN A 50 1.646 8.811 7.366 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -0.669 9.477 7.883 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -1.067 7.822 8.299 1.00 0.00 H new ATOM 0 HE21 GLN A 50 0.698 10.710 9.235 1.00 0.00 H new ATOM 0 HE22 GLN A 50 0.995 10.231 10.910 1.00 0.00 H new ATOM 261 N PHE A 51 2.086 8.286 4.336 1.00 0.00 N ATOM 262 CA PHE A 51 3.230 8.063 3.465 1.00 0.00 C ATOM 263 C PHE A 51 4.472 7.819 4.301 1.00 0.00 C ATOM 264 O PHE A 51 4.873 8.650 5.121 1.00 0.00 O ATOM 265 CB PHE A 51 3.434 9.250 2.505 1.00 0.00 C ATOM 266 CG PHE A 51 4.571 9.070 1.526 1.00 0.00 C ATOM 267 CD1 PHE A 51 4.436 8.221 0.443 1.00 0.00 C ATOM 268 CD2 PHE A 51 5.769 9.753 1.689 1.00 0.00 C ATOM 269 CE1 PHE A 51 5.472 8.037 -0.448 1.00 0.00 C ATOM 270 CE2 PHE A 51 6.810 9.572 0.801 1.00 0.00 C ATOM 271 CZ PHE A 51 6.658 8.720 -0.273 1.00 0.00 C ATOM 0 H PHE A 51 1.717 9.236 4.296 1.00 0.00 H new ATOM 0 HA PHE A 51 3.039 7.180 2.856 1.00 0.00 H new ATOM 0 HB2 PHE A 51 2.512 9.413 1.947 1.00 0.00 H new ATOM 0 HB3 PHE A 51 3.615 10.150 3.092 1.00 0.00 H new ATOM 0 HD1 PHE A 51 3.505 7.694 0.293 1.00 0.00 H new ATOM 0 HD2 PHE A 51 5.887 10.433 2.520 1.00 0.00 H new ATOM 0 HE1 PHE A 51 5.355 7.360 -1.281 1.00 0.00 H new ATOM 0 HE2 PHE A 51 7.743 10.097 0.947 1.00 0.00 H new ATOM 0 HZ PHE A 51 7.467 8.588 -0.976 1.00 0.00 H new ATOM 281 N HIS A 52 5.045 6.660 4.074 1.00 0.00 N ATOM 282 CA HIS A 52 6.153 6.162 4.846 1.00 0.00 C ATOM 283 C HIS A 52 7.219 5.664 3.877 1.00 0.00 C ATOM 284 O HIS A 52 6.954 4.801 3.051 1.00 0.00 O ATOM 285 CB HIS A 52 5.633 5.046 5.767 1.00 0.00 C ATOM 286 CG HIS A 52 6.532 4.687 6.901 1.00 0.00 C ATOM 287 ND1 HIS A 52 7.101 3.447 7.034 1.00 0.00 N ATOM 288 CD2 HIS A 52 6.921 5.400 7.981 1.00 0.00 C ATOM 289 CE1 HIS A 52 7.801 3.405 8.145 1.00 0.00 C ATOM 290 NE2 HIS A 52 7.712 4.577 8.738 1.00 0.00 N ATOM 0 H HIS A 52 4.746 6.027 3.332 1.00 0.00 H new ATOM 0 HA HIS A 52 6.600 6.934 5.472 1.00 0.00 H new ATOM 0 HB2 HIS A 52 4.668 5.351 6.172 1.00 0.00 H new ATOM 0 HB3 HIS A 52 5.458 4.153 5.166 1.00 0.00 H new ATOM 0 HD1 HIS A 52 6.997 2.677 6.373 1.00 0.00 H new ATOM 0 HD2 HIS A 52 6.658 6.423 8.205 1.00 0.00 H new ATOM 0 HE1 HIS A 52 8.356 2.553 8.510 1.00 0.00 H new ATOM 299 N ILE A 53 8.418 6.231 3.981 1.00 0.00 N ATOM 300 CA ILE A 53 9.516 5.966 3.036 1.00 0.00 C ATOM 301 C ILE A 53 10.017 4.509 3.165 1.00 0.00 C ATOM 302 O ILE A 53 10.446 3.900 2.184 1.00 0.00 O ATOM 303 CB ILE A 53 10.683 7.011 3.223 1.00 0.00 C ATOM 304 CG1 ILE A 53 10.293 8.398 2.670 1.00 0.00 C ATOM 305 CG2 ILE A 53 11.993 6.578 2.567 1.00 0.00 C ATOM 306 CD1 ILE A 53 9.442 9.257 3.592 1.00 0.00 C ATOM 0 H ILE A 53 8.663 6.889 4.721 1.00 0.00 H new ATOM 0 HA ILE A 53 9.134 6.086 2.022 1.00 0.00 H new ATOM 0 HB ILE A 53 10.843 7.067 4.300 1.00 0.00 H new ATOM 0 HG12 ILE A 53 11.206 8.945 2.433 1.00 0.00 H new ATOM 0 HG13 ILE A 53 9.754 8.257 1.733 1.00 0.00 H new ATOM 0 HG21 ILE A 53 12.753 7.341 2.733 1.00 0.00 H new ATOM 0 HG22 ILE A 53 12.324 5.635 3.003 1.00 0.00 H new ATOM 0 HG23 ILE A 53 11.838 6.448 1.496 1.00 0.00 H new ATOM 0 HD11 ILE A 53 9.226 10.208 3.106 1.00 0.00 H new ATOM 0 HD12 ILE A 53 8.507 8.741 3.811 1.00 0.00 H new ATOM 0 HD13 ILE A 53 9.982 9.439 4.521 1.00 0.00 H new ATOM 318 N LEU A 54 9.860 3.936 4.361 1.00 0.00 N ATOM 319 CA LEU A 54 10.244 2.545 4.626 1.00 0.00 C ATOM 320 C LEU A 54 9.081 1.575 4.337 1.00 0.00 C ATOM 321 O LEU A 54 8.982 0.505 4.941 1.00 0.00 O ATOM 322 CB LEU A 54 10.723 2.385 6.090 1.00 0.00 C ATOM 323 CG LEU A 54 12.083 3.019 6.468 1.00 0.00 C ATOM 324 CD1 LEU A 54 13.156 2.686 5.443 1.00 0.00 C ATOM 325 CD2 LEU A 54 11.980 4.528 6.671 1.00 0.00 C ATOM 0 H LEU A 54 9.466 4.418 5.169 1.00 0.00 H new ATOM 0 HA LEU A 54 11.066 2.294 3.955 1.00 0.00 H new ATOM 0 HB2 LEU A 54 9.960 2.810 6.742 1.00 0.00 H new ATOM 0 HB3 LEU A 54 10.775 1.319 6.313 1.00 0.00 H new ATOM 0 HG LEU A 54 12.376 2.581 7.422 1.00 0.00 H new ATOM 0 HD11 LEU A 54 14.098 3.147 5.740 1.00 0.00 H new ATOM 0 HD12 LEU A 54 13.283 1.605 5.387 1.00 0.00 H new ATOM 0 HD13 LEU A 54 12.857 3.067 4.466 1.00 0.00 H new ATOM 0 HD21 LEU A 54 12.959 4.927 6.935 1.00 0.00 H new ATOM 0 HD22 LEU A 54 11.633 4.996 5.750 1.00 0.00 H new ATOM 0 HD23 LEU A 54 11.274 4.740 7.474 1.00 0.00 H new ATOM 337 N GLY A 55 8.211 1.962 3.403 1.00 0.00 N ATOM 338 CA GLY A 55 7.069 1.152 3.033 1.00 0.00 C ATOM 339 C GLY A 55 5.803 1.608 3.714 1.00 0.00 C ATOM 340 O GLY A 55 5.800 1.850 4.918 1.00 0.00 O ATOM 0 H GLY A 55 8.284 2.841 2.890 1.00 0.00 H new ATOM 0 HA2 GLY A 55 6.933 1.191 1.952 1.00 0.00 H new ATOM 0 HA3 GLY A 55 7.264 0.111 3.292 1.00 0.00 H new ATOM 344 N MET A 56 4.729 1.741 2.945 1.00 0.00 N ATOM 345 CA MET A 56 3.433 2.112 3.497 1.00 0.00 C ATOM 346 C MET A 56 2.754 0.897 4.112 1.00 0.00 C ATOM 347 O MET A 56 2.757 -0.193 3.528 1.00 0.00 O ATOM 348 CB MET A 56 2.521 2.726 2.429 1.00 0.00 C ATOM 349 CG MET A 56 2.654 4.235 2.251 1.00 0.00 C ATOM 350 SD MET A 56 4.218 4.763 1.518 1.00 0.00 S ATOM 351 CE MET A 56 4.111 4.095 -0.139 1.00 0.00 C ATOM 0 H MET A 56 4.731 1.597 1.935 1.00 0.00 H new ATOM 0 HA MET A 56 3.607 2.862 4.269 1.00 0.00 H new ATOM 0 HB2 MET A 56 2.731 2.244 1.474 1.00 0.00 H new ATOM 0 HB3 MET A 56 1.486 2.496 2.682 1.00 0.00 H new ATOM 0 HG2 MET A 56 1.835 4.589 1.625 1.00 0.00 H new ATOM 0 HG3 MET A 56 2.542 4.715 3.223 1.00 0.00 H new ATOM 0 HE1 MET A 56 5.090 4.146 -0.616 1.00 0.00 H new ATOM 0 HE2 MET A 56 3.783 3.056 -0.092 1.00 0.00 H new ATOM 0 HE3 MET A 56 3.394 4.676 -0.720 1.00 0.00 H new ATOM 361 N LYS A 57 2.190 1.091 5.301 1.00 0.00 N ATOM 362 CA LYS A 57 1.499 0.024 6.020 1.00 0.00 C ATOM 363 C LYS A 57 0.162 -0.319 5.359 1.00 0.00 C ATOM 364 O LYS A 57 -0.778 0.465 5.363 1.00 0.00 O ATOM 365 CB LYS A 57 1.291 0.407 7.506 1.00 0.00 C ATOM 366 CG LYS A 57 0.451 -0.591 8.313 1.00 0.00 C ATOM 367 CD LYS A 57 1.147 -1.931 8.515 1.00 0.00 C ATOM 368 CE LYS A 57 2.068 -1.926 9.730 1.00 0.00 C ATOM 369 NZ LYS A 57 1.314 -1.788 11.005 1.00 0.00 N ATOM 0 H LYS A 57 2.198 1.986 5.791 1.00 0.00 H new ATOM 0 HA LYS A 57 2.129 -0.864 5.978 1.00 0.00 H new ATOM 0 HB2 LYS A 57 2.267 0.508 7.981 1.00 0.00 H new ATOM 0 HB3 LYS A 57 0.812 1.385 7.552 1.00 0.00 H new ATOM 0 HG2 LYS A 57 0.219 -0.158 9.286 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -0.498 -0.754 7.802 1.00 0.00 H new ATOM 0 HD2 LYS A 57 0.397 -2.713 8.633 1.00 0.00 H new ATOM 0 HD3 LYS A 57 1.725 -2.176 7.624 1.00 0.00 H new ATOM 0 HE2 LYS A 57 2.646 -2.850 9.750 1.00 0.00 H new ATOM 0 HE3 LYS A 57 2.781 -1.106 9.640 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 1.946 -1.991 11.806 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 0.949 -0.818 11.089 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 0.519 -2.458 11.012 1.00 0.00 H new ATOM 383 N CYS A 58 0.106 -1.496 4.768 1.00 0.00 N ATOM 384 CA CYS A 58 -1.142 -2.063 4.297 1.00 0.00 C ATOM 385 C CYS A 58 -1.857 -2.693 5.475 1.00 0.00 C ATOM 386 O CYS A 58 -1.310 -3.556 6.127 1.00 0.00 O ATOM 387 CB CYS A 58 -0.843 -3.098 3.216 1.00 0.00 C ATOM 388 SG CYS A 58 -2.188 -4.251 2.796 1.00 0.00 S ATOM 0 H CYS A 58 0.922 -2.085 4.601 1.00 0.00 H new ATOM 0 HA CYS A 58 -1.782 -1.294 3.866 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -0.553 -2.569 2.309 1.00 0.00 H new ATOM 0 HB3 CYS A 58 0.020 -3.683 3.534 1.00 0.00 H new ATOM 0 HG CYS A 58 -1.744 -5.472 2.845 1.00 0.00 H new ATOM 393 N LYS A 59 -3.090 -2.278 5.721 1.00 0.00 N ATOM 394 CA LYS A 59 -3.825 -2.716 6.912 1.00 0.00 C ATOM 395 C LYS A 59 -4.491 -4.083 6.716 1.00 0.00 C ATOM 396 O LYS A 59 -5.142 -4.601 7.622 1.00 0.00 O ATOM 397 CB LYS A 59 -4.884 -1.680 7.280 1.00 0.00 C ATOM 398 CG LYS A 59 -4.314 -0.295 7.542 1.00 0.00 C ATOM 399 CD LYS A 59 -5.406 0.712 7.862 1.00 0.00 C ATOM 400 CE LYS A 59 -6.334 0.948 6.676 1.00 0.00 C ATOM 401 NZ LYS A 59 -7.500 1.790 7.047 1.00 0.00 N ATOM 0 H LYS A 59 -3.608 -1.640 5.117 1.00 0.00 H new ATOM 0 HA LYS A 59 -3.100 -2.815 7.720 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -5.614 -1.617 6.473 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -5.418 -2.018 8.168 1.00 0.00 H new ATOM 0 HG2 LYS A 59 -3.609 -0.343 8.372 1.00 0.00 H new ATOM 0 HG3 LYS A 59 -3.755 0.040 6.668 1.00 0.00 H new ATOM 0 HD2 LYS A 59 -5.988 0.357 8.712 1.00 0.00 H new ATOM 0 HD3 LYS A 59 -4.951 1.657 8.160 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -5.779 1.430 5.871 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -6.685 -0.010 6.293 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -8.108 1.928 6.214 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 -8.044 1.319 7.798 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 -7.166 2.714 7.389 1.00 0.00 H new ATOM 415 N ILE A 60 -4.322 -4.655 5.527 1.00 0.00 N ATOM 416 CA ILE A 60 -4.922 -5.940 5.183 1.00 0.00 C ATOM 417 C ILE A 60 -3.966 -7.102 5.522 1.00 0.00 C ATOM 418 O ILE A 60 -4.409 -8.180 5.927 1.00 0.00 O ATOM 419 CB ILE A 60 -5.318 -5.969 3.673 1.00 0.00 C ATOM 420 CG1 ILE A 60 -6.149 -4.716 3.329 1.00 0.00 C ATOM 421 CG2 ILE A 60 -6.109 -7.236 3.330 1.00 0.00 C ATOM 422 CD1 ILE A 60 -6.420 -4.524 1.852 1.00 0.00 C ATOM 0 H ILE A 60 -3.767 -4.242 4.777 1.00 0.00 H new ATOM 0 HA ILE A 60 -5.826 -6.066 5.778 1.00 0.00 H new ATOM 0 HB ILE A 60 -4.404 -5.974 3.079 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -7.102 -4.773 3.855 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -5.628 -3.836 3.707 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -6.370 -7.227 2.272 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -5.501 -8.114 3.546 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -7.020 -7.269 3.928 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -7.010 -3.619 1.705 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -5.474 -4.432 1.318 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -6.971 -5.383 1.469 1.00 0.00 H new ATOM 434 N CYS A 61 -2.653 -6.871 5.394 1.00 0.00 N ATOM 435 CA CYS A 61 -1.676 -7.954 5.595 1.00 0.00 C ATOM 436 C CYS A 61 -0.405 -7.485 6.307 1.00 0.00 C ATOM 437 O CYS A 61 0.507 -8.282 6.517 1.00 0.00 O ATOM 438 CB CYS A 61 -1.309 -8.590 4.253 1.00 0.00 C ATOM 439 SG CYS A 61 -0.283 -7.528 3.189 1.00 0.00 S ATOM 0 H CYS A 61 -2.247 -5.966 5.158 1.00 0.00 H new ATOM 0 HA CYS A 61 -2.155 -8.691 6.240 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -0.778 -9.524 4.438 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -2.225 -8.845 3.720 1.00 0.00 H new ATOM 0 HG CYS A 61 0.149 -8.217 2.175 1.00 0.00 H new ATOM 444 N GLU A 62 -0.356 -6.183 6.643 1.00 0.00 N ATOM 445 CA GLU A 62 0.765 -5.527 7.373 1.00 0.00 C ATOM 446 C GLU A 62 2.085 -5.512 6.577 1.00 0.00 C ATOM 447 O GLU A 62 3.161 -5.300 7.137 1.00 0.00 O ATOM 448 CB GLU A 62 0.968 -6.144 8.775 1.00 0.00 C ATOM 449 CG GLU A 62 -0.293 -6.159 9.651 1.00 0.00 C ATOM 450 CD GLU A 62 -0.894 -4.779 9.887 1.00 0.00 C ATOM 451 OE1 GLU A 62 -0.512 -4.121 10.879 1.00 0.00 O ATOM 452 OE2 GLU A 62 -1.765 -4.356 9.096 1.00 0.00 O ATOM 0 H GLU A 62 -1.109 -5.535 6.413 1.00 0.00 H new ATOM 0 HA GLU A 62 0.470 -4.485 7.497 1.00 0.00 H new ATOM 0 HB2 GLU A 62 1.328 -7.167 8.660 1.00 0.00 H new ATOM 0 HB3 GLU A 62 1.749 -5.588 9.294 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -1.043 -6.796 9.182 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -0.050 -6.609 10.614 1.00 0.00 H new ATOM 459 N SER A 63 1.976 -5.661 5.257 1.00 0.00 N ATOM 460 CA SER A 63 3.134 -5.634 4.373 1.00 0.00 C ATOM 461 C SER A 63 3.390 -4.216 3.894 1.00 0.00 C ATOM 462 O SER A 63 2.453 -3.428 3.715 1.00 0.00 O ATOM 463 CB SER A 63 2.920 -6.564 3.171 1.00 0.00 C ATOM 464 OG SER A 63 4.015 -6.544 2.270 1.00 0.00 O ATOM 0 H SER A 63 1.088 -5.803 4.776 1.00 0.00 H new ATOM 0 HA SER A 63 4.002 -5.985 4.931 1.00 0.00 H new ATOM 0 HB2 SER A 63 2.764 -7.583 3.526 1.00 0.00 H new ATOM 0 HB3 SER A 63 2.013 -6.268 2.643 1.00 0.00 H new ATOM 0 HG SER A 63 3.697 -6.741 1.364 1.00 0.00 H new ATOM 470 N TYR A 64 4.658 -3.911 3.689 1.00 0.00 N ATOM 471 CA TYR A 64 5.081 -2.588 3.263 1.00 0.00 C ATOM 472 C TYR A 64 5.384 -2.553 1.761 1.00 0.00 C ATOM 473 O TYR A 64 5.692 -1.486 1.215 1.00 0.00 O ATOM 474 CB TYR A 64 6.311 -2.156 4.067 1.00 0.00 C ATOM 475 CG TYR A 64 6.068 -2.108 5.557 1.00 0.00 C ATOM 476 CD1 TYR A 64 5.320 -1.088 6.120 1.00 0.00 C ATOM 477 CD2 TYR A 64 6.583 -3.083 6.398 1.00 0.00 C ATOM 478 CE1 TYR A 64 5.094 -1.037 7.477 1.00 0.00 C ATOM 479 CE2 TYR A 64 6.361 -3.039 7.755 1.00 0.00 C ATOM 480 CZ TYR A 64 5.617 -2.019 8.289 1.00 0.00 C ATOM 481 OH TYR A 64 5.401 -1.975 9.645 1.00 0.00 O ATOM 0 H TYR A 64 5.424 -4.573 3.813 1.00 0.00 H new ATOM 0 HA TYR A 64 4.264 -1.891 3.449 1.00 0.00 H new ATOM 0 HB2 TYR A 64 7.130 -2.845 3.862 1.00 0.00 H new ATOM 0 HB3 TYR A 64 6.631 -1.171 3.727 1.00 0.00 H new ATOM 0 HD1 TYR A 64 4.907 -0.319 5.484 1.00 0.00 H new ATOM 0 HD2 TYR A 64 7.168 -3.890 5.981 1.00 0.00 H new ATOM 0 HE1 TYR A 64 4.511 -0.233 7.902 1.00 0.00 H new ATOM 0 HE2 TYR A 64 6.771 -3.805 8.397 1.00 0.00 H new ATOM 0 HH TYR A 64 5.837 -2.742 10.071 1.00 0.00 H new ATOM 491 N ASN A 65 5.289 -3.720 1.102 1.00 0.00 N ATOM 492 CA ASN A 65 5.516 -3.839 -0.341 1.00 0.00 C ATOM 493 C ASN A 65 4.286 -3.338 -1.096 1.00 0.00 C ATOM 494 O ASN A 65 3.329 -4.085 -1.343 1.00 0.00 O ATOM 495 CB ASN A 65 5.837 -5.296 -0.715 1.00 0.00 C ATOM 496 CG ASN A 65 6.251 -5.471 -2.166 1.00 0.00 C ATOM 497 OD1 ASN A 65 6.823 -4.572 -2.782 1.00 0.00 O ATOM 498 ND2 ASN A 65 5.970 -6.639 -2.717 1.00 0.00 N ATOM 0 H ASN A 65 5.053 -4.602 1.556 1.00 0.00 H new ATOM 0 HA ASN A 65 6.372 -3.226 -0.623 1.00 0.00 H new ATOM 0 HB2 ASN A 65 6.637 -5.661 -0.071 1.00 0.00 H new ATOM 0 HB3 ASN A 65 4.962 -5.915 -0.518 1.00 0.00 H new ATOM 0 HD21 ASN A 65 6.229 -6.821 -3.687 1.00 0.00 H new ATOM 0 HD22 ASN A 65 5.495 -7.359 -2.172 1.00 0.00 H new ATOM 505 N THR A 66 4.304 -2.043 -1.404 1.00 0.00 N ATOM 506 CA THR A 66 3.154 -1.345 -1.961 1.00 0.00 C ATOM 507 C THR A 66 3.593 -0.299 -2.981 1.00 0.00 C ATOM 508 O THR A 66 4.640 0.331 -2.836 1.00 0.00 O ATOM 509 CB THR A 66 2.326 -0.634 -0.855 1.00 0.00 C ATOM 510 OG1 THR A 66 3.192 0.129 -0.001 1.00 0.00 O ATOM 511 CG2 THR A 66 1.520 -1.622 -0.013 1.00 0.00 C ATOM 0 H THR A 66 5.122 -1.448 -1.272 1.00 0.00 H new ATOM 0 HA THR A 66 2.535 -2.100 -2.445 1.00 0.00 H new ATOM 0 HB THR A 66 1.622 0.029 -1.357 1.00 0.00 H new ATOM 0 HG1 THR A 66 2.897 0.039 0.929 1.00 0.00 H new ATOM 0 HG21 THR A 66 0.958 -1.079 0.747 1.00 0.00 H new ATOM 0 HG22 THR A 66 0.829 -2.168 -0.655 1.00 0.00 H new ATOM 0 HG23 THR A 66 2.198 -2.325 0.471 1.00 0.00 H new ATOM 519 N ALA A 67 2.797 -0.149 -4.019 1.00 0.00 N ATOM 520 CA ALA A 67 2.983 0.900 -5.014 1.00 0.00 C ATOM 521 C ALA A 67 1.775 1.829 -4.969 1.00 0.00 C ATOM 522 O ALA A 67 0.682 1.374 -4.678 1.00 0.00 O ATOM 523 CB ALA A 67 3.152 0.288 -6.396 1.00 0.00 C ATOM 0 H ALA A 67 1.996 -0.753 -4.202 1.00 0.00 H new ATOM 0 HA ALA A 67 3.885 1.472 -4.795 1.00 0.00 H new ATOM 0 HB1 ALA A 67 3.290 1.081 -7.131 1.00 0.00 H new ATOM 0 HB2 ALA A 67 4.024 -0.366 -6.400 1.00 0.00 H new ATOM 0 HB3 ALA A 67 2.263 -0.290 -6.649 1.00 0.00 H new ATOM 529 N GLN A 68 1.973 3.122 -5.236 1.00 0.00 N ATOM 530 CA GLN A 68 0.904 4.121 -5.071 1.00 0.00 C ATOM 531 C GLN A 68 -0.264 3.879 -6.043 1.00 0.00 C ATOM 532 O GLN A 68 -0.071 3.745 -7.257 1.00 0.00 O ATOM 533 CB GLN A 68 1.472 5.533 -5.216 1.00 0.00 C ATOM 534 CG GLN A 68 0.538 6.641 -4.737 1.00 0.00 C ATOM 535 CD GLN A 68 1.183 8.016 -4.762 1.00 0.00 C ATOM 536 OE1 GLN A 68 2.076 8.294 -5.563 1.00 0.00 O ATOM 537 NE2 GLN A 68 0.726 8.893 -3.885 1.00 0.00 N ATOM 0 H GLN A 68 2.859 3.505 -5.566 1.00 0.00 H new ATOM 0 HA GLN A 68 0.498 4.016 -4.065 1.00 0.00 H new ATOM 0 HB2 GLN A 68 2.406 5.595 -4.657 1.00 0.00 H new ATOM 0 HB3 GLN A 68 1.715 5.708 -6.264 1.00 0.00 H new ATOM 0 HG2 GLN A 68 -0.353 6.653 -5.364 1.00 0.00 H new ATOM 0 HG3 GLN A 68 0.210 6.418 -3.722 1.00 0.00 H new ATOM 0 HE21 GLN A 68 -0.015 8.627 -3.237 1.00 0.00 H new ATOM 0 HE22 GLN A 68 1.114 9.836 -3.857 1.00 0.00 H new ATOM 546 N ALA A 69 -1.468 3.813 -5.475 1.00 0.00 N ATOM 547 CA ALA A 69 -2.659 3.336 -6.174 1.00 0.00 C ATOM 548 C ALA A 69 -3.402 4.437 -6.927 1.00 0.00 C ATOM 549 O ALA A 69 -2.996 5.601 -6.920 1.00 0.00 O ATOM 550 CB ALA A 69 -3.597 2.695 -5.172 1.00 0.00 C ATOM 0 H ALA A 69 -1.645 4.091 -4.510 1.00 0.00 H new ATOM 0 HA ALA A 69 -2.324 2.616 -6.920 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -4.489 2.336 -5.686 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -3.095 1.857 -4.688 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -3.883 3.430 -4.420 1.00 0.00 H new