USER MOD reduce.3.24.130724 H: found=0, std=0, add=428, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 428 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 8 ASN : amide:sc= -0.186 K(o=-0.19,f=-2.8!) USER MOD Set 1.2: A 55 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 1 THR OG1 : rot -170:sc= 0.157 USER MOD Set 2.2: A 50 LYS NZ :NH3+ 157:sc= 0 (180deg=-0.976) USER MOD Set 3.1: A 44 THR OG1 : rot 180:sc= -0.674 USER MOD Set 3.2: A 53 THR OG1 : rot 142:sc= -0.263 USER MOD Single : A 1 THR N :NH3+ 138:sc= 0.342 (180deg=0.0645) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= -0.254 (180deg=-0.254) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 89:sc= -0.383 USER MOD Single : A 25 THR OG1 : rot -150:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.154 K(o=-0.15,f=-1.6!) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 ASN : amide:sc= -0.0188 K(o=-0.019,f=-0.93) USER MOD Single : A 45 TYR OH : rot 180:sc= -0.293 USER MOD Single : A 49 THR OG1 : rot -44:sc= 0.825 USER MOD Single : A 51 THR OG1 : rot -150:sc= -1.87 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 14.471 5.985 4.038 1.00 0.00 N ATOM 2 CA THR A 1 13.006 6.259 4.100 1.00 0.00 C ATOM 3 C THR A 1 12.219 4.948 4.038 1.00 0.00 C ATOM 4 O THR A 1 12.679 3.965 3.486 1.00 0.00 O ATOM 5 CB THR A 1 12.713 7.121 2.871 1.00 0.00 C ATOM 6 OG1 THR A 1 13.723 8.110 2.736 1.00 0.00 O ATOM 7 CG2 THR A 1 11.351 7.798 3.033 1.00 0.00 C ATOM 0 H1 THR A 1 14.928 6.679 3.412 1.00 0.00 H new ATOM 0 H2 THR A 1 14.879 6.059 4.992 1.00 0.00 H new ATOM 0 H3 THR A 1 14.630 5.027 3.667 1.00 0.00 H new ATOM 0 HA THR A 1 12.717 6.757 5.025 1.00 0.00 H new ATOM 0 HB THR A 1 12.699 6.492 1.981 1.00 0.00 H new ATOM 0 HG1 THR A 1 13.457 8.757 2.050 1.00 0.00 H new ATOM 0 HG21 THR A 1 11.143 8.412 2.157 1.00 0.00 H new ATOM 0 HG22 THR A 1 10.577 7.038 3.135 1.00 0.00 H new ATOM 0 HG23 THR A 1 11.361 8.427 3.923 1.00 0.00 H new ATOM 17 N THR A 2 11.038 4.928 4.600 1.00 0.00 N ATOM 18 CA THR A 2 10.213 3.683 4.579 1.00 0.00 C ATOM 19 C THR A 2 9.075 3.819 3.563 1.00 0.00 C ATOM 20 O THR A 2 8.500 4.879 3.401 1.00 0.00 O ATOM 21 CB THR A 2 9.653 3.553 5.996 1.00 0.00 C ATOM 22 OG1 THR A 2 10.689 3.803 6.937 1.00 0.00 O ATOM 23 CG2 THR A 2 9.103 2.141 6.202 1.00 0.00 C ATOM 0 H THR A 2 10.608 5.722 5.074 1.00 0.00 H new ATOM 0 HA THR A 2 10.795 2.808 4.289 1.00 0.00 H new ATOM 0 HB THR A 2 8.850 4.276 6.138 1.00 0.00 H new ATOM 0 HG1 THR A 2 10.332 3.722 7.846 1.00 0.00 H new ATOM 0 HG21 THR A 2 8.704 2.050 7.212 1.00 0.00 H new ATOM 0 HG22 THR A 2 8.309 1.951 5.480 1.00 0.00 H new ATOM 0 HG23 THR A 2 9.903 1.415 6.061 1.00 0.00 H new ATOM 31 N PHE A 3 8.751 2.751 2.880 1.00 0.00 N ATOM 32 CA PHE A 3 7.649 2.807 1.868 1.00 0.00 C ATOM 33 C PHE A 3 6.325 3.150 2.560 1.00 0.00 C ATOM 34 O PHE A 3 6.188 2.988 3.758 1.00 0.00 O ATOM 35 CB PHE A 3 7.590 1.403 1.248 1.00 0.00 C ATOM 36 CG PHE A 3 8.939 1.037 0.659 1.00 0.00 C ATOM 37 CD1 PHE A 3 9.594 1.926 -0.205 1.00 0.00 C ATOM 38 CD2 PHE A 3 9.534 -0.191 0.980 1.00 0.00 C ATOM 39 CE1 PHE A 3 10.841 1.588 -0.745 1.00 0.00 C ATOM 40 CE2 PHE A 3 10.781 -0.527 0.438 1.00 0.00 C ATOM 41 CZ PHE A 3 11.434 0.362 -0.423 1.00 0.00 C ATOM 0 H PHE A 3 9.201 1.841 2.978 1.00 0.00 H new ATOM 0 HA PHE A 3 7.823 3.570 1.109 1.00 0.00 H new ATOM 0 HB2 PHE A 3 7.305 0.674 2.006 1.00 0.00 H new ATOM 0 HB3 PHE A 3 6.825 1.371 0.472 1.00 0.00 H new ATOM 0 HD1 PHE A 3 9.136 2.872 -0.454 1.00 0.00 H new ATOM 0 HD2 PHE A 3 9.031 -0.878 1.645 1.00 0.00 H new ATOM 0 HE1 PHE A 3 11.345 2.274 -1.410 1.00 0.00 H new ATOM 0 HE2 PHE A 3 11.239 -1.473 0.685 1.00 0.00 H new ATOM 0 HZ PHE A 3 12.396 0.102 -0.839 1.00 0.00 H new ATOM 51 N LYS A 4 5.355 3.627 1.819 1.00 0.00 N ATOM 52 CA LYS A 4 4.042 3.986 2.441 1.00 0.00 C ATOM 53 C LYS A 4 2.883 3.662 1.496 1.00 0.00 C ATOM 54 O LYS A 4 3.028 3.681 0.291 1.00 0.00 O ATOM 55 CB LYS A 4 4.111 5.494 2.681 1.00 0.00 C ATOM 56 CG LYS A 4 2.940 5.921 3.568 1.00 0.00 C ATOM 57 CD LYS A 4 3.014 7.427 3.820 1.00 0.00 C ATOM 58 CE LYS A 4 1.597 8.002 3.915 1.00 0.00 C ATOM 59 NZ LYS A 4 1.353 8.184 5.373 1.00 0.00 N ATOM 0 H LYS A 4 5.415 3.783 0.813 1.00 0.00 H new ATOM 0 HA LYS A 4 3.869 3.425 3.360 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.056 5.755 3.157 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.075 6.027 1.731 1.00 0.00 H new ATOM 0 HG2 LYS A 4 1.995 5.668 3.088 1.00 0.00 H new ATOM 0 HG3 LYS A 4 2.971 5.381 4.514 1.00 0.00 H new ATOM 0 HD2 LYS A 4 3.560 7.625 4.742 1.00 0.00 H new ATOM 0 HD3 LYS A 4 3.562 7.914 3.014 1.00 0.00 H new ATOM 0 HE2 LYS A 4 1.518 8.949 3.380 1.00 0.00 H new ATOM 0 HE3 LYS A 4 0.866 7.325 3.474 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 0.401 8.575 5.519 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 1.428 7.265 5.855 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.060 8.839 5.764 1.00 0.00 H new ATOM 73 N LEU A 5 1.729 3.381 2.046 1.00 0.00 N ATOM 74 CA LEU A 5 0.537 3.070 1.203 1.00 0.00 C ATOM 75 C LEU A 5 -0.728 3.569 1.904 1.00 0.00 C ATOM 76 O LEU A 5 -0.861 3.462 3.109 1.00 0.00 O ATOM 77 CB LEU A 5 0.509 1.543 1.073 1.00 0.00 C ATOM 78 CG LEU A 5 -0.159 1.145 -0.258 1.00 0.00 C ATOM 79 CD1 LEU A 5 0.724 0.144 -1.013 1.00 0.00 C ATOM 80 CD2 LEU A 5 -1.523 0.505 0.021 1.00 0.00 C ATOM 0 H LEU A 5 1.561 3.354 3.052 1.00 0.00 H new ATOM 0 HA LEU A 5 0.586 3.551 0.226 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.524 1.147 1.114 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.038 1.107 1.909 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.290 2.039 -0.867 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.242 -0.130 -1.952 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.693 0.598 -1.221 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.865 -0.748 -0.403 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.993 0.225 -0.922 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.389 -0.384 0.638 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.159 1.218 0.546 1.00 0.00 H new ATOM 92 N ILE A 6 -1.652 4.117 1.161 1.00 0.00 N ATOM 93 CA ILE A 6 -2.910 4.631 1.779 1.00 0.00 C ATOM 94 C ILE A 6 -4.095 3.753 1.366 1.00 0.00 C ATOM 95 O ILE A 6 -4.288 3.464 0.200 1.00 0.00 O ATOM 96 CB ILE A 6 -3.056 6.055 1.232 1.00 0.00 C ATOM 97 CG1 ILE A 6 -1.852 6.901 1.684 1.00 0.00 C ATOM 98 CG2 ILE A 6 -4.358 6.687 1.744 1.00 0.00 C ATOM 99 CD1 ILE A 6 -1.809 7.000 3.214 1.00 0.00 C ATOM 0 H ILE A 6 -1.590 4.231 0.149 1.00 0.00 H new ATOM 0 HA ILE A 6 -2.882 4.619 2.869 1.00 0.00 H new ATOM 0 HB ILE A 6 -3.088 6.020 0.143 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.928 6.455 1.316 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.918 7.899 1.251 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -4.451 7.699 1.349 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -5.207 6.089 1.414 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -4.341 6.723 2.833 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -0.952 7.602 3.516 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -2.725 7.468 3.574 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -1.720 6.001 3.641 1.00 0.00 H new ATOM 111 N ILE A 7 -4.885 3.325 2.318 1.00 0.00 N ATOM 112 CA ILE A 7 -6.059 2.460 1.995 1.00 0.00 C ATOM 113 C ILE A 7 -7.261 3.326 1.602 1.00 0.00 C ATOM 114 O ILE A 7 -7.730 4.139 2.376 1.00 0.00 O ATOM 115 CB ILE A 7 -6.352 1.682 3.283 1.00 0.00 C ATOM 116 CG1 ILE A 7 -5.121 0.860 3.679 1.00 0.00 C ATOM 117 CG2 ILE A 7 -7.535 0.737 3.056 1.00 0.00 C ATOM 118 CD1 ILE A 7 -5.310 0.305 5.092 1.00 0.00 C ATOM 0 H ILE A 7 -4.766 3.538 3.308 1.00 0.00 H new ATOM 0 HA ILE A 7 -5.861 1.793 1.156 1.00 0.00 H new ATOM 0 HB ILE A 7 -6.594 2.386 4.079 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -4.974 0.043 2.973 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -4.227 1.482 3.638 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -7.741 0.185 3.973 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -8.415 1.316 2.776 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -7.293 0.036 2.257 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -4.434 -0.280 5.373 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -5.436 1.130 5.793 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -6.195 -0.331 5.118 1.00 0.00 H new ATOM 130 N ASN A 8 -7.761 3.150 0.406 1.00 0.00 N ATOM 131 CA ASN A 8 -8.936 3.952 -0.047 1.00 0.00 C ATOM 132 C ASN A 8 -10.147 3.037 -0.242 1.00 0.00 C ATOM 133 O ASN A 8 -10.766 3.023 -1.290 1.00 0.00 O ATOM 134 CB ASN A 8 -8.508 4.572 -1.380 1.00 0.00 C ATOM 135 CG ASN A 8 -7.892 5.954 -1.139 1.00 0.00 C ATOM 136 OD1 ASN A 8 -8.013 6.514 -0.066 1.00 0.00 O ATOM 137 ND2 ASN A 8 -7.232 6.535 -2.104 1.00 0.00 N ATOM 0 H ASN A 8 -7.405 2.483 -0.278 1.00 0.00 H new ATOM 0 HA ASN A 8 -9.223 4.714 0.678 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -7.786 3.924 -1.877 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -9.368 4.659 -2.044 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -6.819 7.456 -1.957 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -7.129 6.068 -3.005 1.00 0.00 H new ATOM 144 N GLY A 9 -10.484 2.271 0.764 1.00 0.00 N ATOM 145 CA GLY A 9 -11.650 1.347 0.651 1.00 0.00 C ATOM 146 C GLY A 9 -12.946 2.125 0.881 1.00 0.00 C ATOM 147 O GLY A 9 -12.953 3.164 1.513 1.00 0.00 O ATOM 0 H GLY A 9 -9.999 2.246 1.661 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -11.664 0.881 -0.334 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -11.562 0.543 1.382 1.00 0.00 H new ATOM 151 N LYS A 10 -14.043 1.629 0.365 1.00 0.00 N ATOM 152 CA LYS A 10 -15.351 2.330 0.539 1.00 0.00 C ATOM 153 C LYS A 10 -15.654 2.551 2.026 1.00 0.00 C ATOM 154 O LYS A 10 -16.317 3.501 2.398 1.00 0.00 O ATOM 155 CB LYS A 10 -16.394 1.398 -0.083 1.00 0.00 C ATOM 156 CG LYS A 10 -16.140 1.278 -1.587 1.00 0.00 C ATOM 157 CD LYS A 10 -17.234 0.418 -2.223 1.00 0.00 C ATOM 158 CE LYS A 10 -18.396 1.312 -2.661 1.00 0.00 C ATOM 159 NZ LYS A 10 -19.162 0.493 -3.641 1.00 0.00 N ATOM 0 H LYS A 10 -14.088 0.763 -0.172 1.00 0.00 H new ATOM 0 HA LYS A 10 -15.347 3.313 0.069 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -16.343 0.415 0.385 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -17.397 1.785 0.097 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -16.128 2.267 -2.045 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -15.162 0.832 -1.767 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -16.834 -0.123 -3.081 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -17.584 -0.329 -1.511 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -19.018 1.596 -1.812 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -18.035 2.235 -3.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -19.977 1.039 -3.988 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -18.546 0.243 -4.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -19.499 -0.376 -3.179 1.00 0.00 H new ATOM 173 N THR A 11 -15.172 1.678 2.873 1.00 0.00 N ATOM 174 CA THR A 11 -15.426 1.827 4.337 1.00 0.00 C ATOM 175 C THR A 11 -14.104 1.803 5.112 1.00 0.00 C ATOM 176 O THR A 11 -13.911 2.556 6.047 1.00 0.00 O ATOM 177 CB THR A 11 -16.289 0.621 4.713 1.00 0.00 C ATOM 178 OG1 THR A 11 -17.382 0.525 3.810 1.00 0.00 O ATOM 179 CG2 THR A 11 -16.815 0.792 6.139 1.00 0.00 C ATOM 0 H THR A 11 -14.612 0.866 2.613 1.00 0.00 H new ATOM 0 HA THR A 11 -15.916 2.771 4.576 1.00 0.00 H new ATOM 0 HB THR A 11 -15.690 -0.288 4.657 1.00 0.00 H new ATOM 0 HG1 THR A 11 -17.936 -0.248 4.048 1.00 0.00 H new ATOM 0 HG21 THR A 11 -17.430 -0.068 6.406 1.00 0.00 H new ATOM 0 HG22 THR A 11 -15.975 0.866 6.830 1.00 0.00 H new ATOM 0 HG23 THR A 11 -17.415 1.700 6.199 1.00 0.00 H new ATOM 187 N LEU A 12 -13.196 0.941 4.728 1.00 0.00 N ATOM 188 CA LEU A 12 -11.884 0.860 5.438 1.00 0.00 C ATOM 189 C LEU A 12 -10.871 1.812 4.795 1.00 0.00 C ATOM 190 O LEU A 12 -10.848 1.985 3.591 1.00 0.00 O ATOM 191 CB LEU A 12 -11.435 -0.592 5.273 1.00 0.00 C ATOM 192 CG LEU A 12 -12.412 -1.515 6.003 1.00 0.00 C ATOM 193 CD1 LEU A 12 -12.331 -2.921 5.405 1.00 0.00 C ATOM 194 CD2 LEU A 12 -12.046 -1.572 7.488 1.00 0.00 C ATOM 0 H LEU A 12 -13.308 0.289 3.952 1.00 0.00 H new ATOM 0 HA LEU A 12 -11.964 1.146 6.487 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -11.393 -0.853 4.215 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -10.429 -0.720 5.673 1.00 0.00 H new ATOM 0 HG LEU A 12 -13.426 -1.131 5.892 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -13.027 -3.578 5.926 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -12.591 -2.882 4.347 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -11.317 -3.306 5.516 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -12.742 -2.230 8.009 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -11.032 -1.956 7.598 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -12.103 -0.571 7.916 1.00 0.00 H new ATOM 206 N LYS A 13 -10.035 2.427 5.592 1.00 0.00 N ATOM 207 CA LYS A 13 -9.017 3.370 5.039 1.00 0.00 C ATOM 208 C LYS A 13 -7.856 3.532 6.024 1.00 0.00 C ATOM 209 O LYS A 13 -7.781 2.844 7.025 1.00 0.00 O ATOM 210 CB LYS A 13 -9.760 4.695 4.864 1.00 0.00 C ATOM 211 CG LYS A 13 -10.481 4.704 3.514 1.00 0.00 C ATOM 212 CD LYS A 13 -10.573 6.139 2.993 1.00 0.00 C ATOM 213 CE LYS A 13 -11.824 6.811 3.562 1.00 0.00 C ATOM 214 NZ LYS A 13 -11.776 8.209 3.049 1.00 0.00 N ATOM 0 H LYS A 13 -10.014 2.316 6.606 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.590 3.014 4.101 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -10.478 4.830 5.672 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -9.058 5.527 4.919 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -9.944 4.080 2.799 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -11.479 4.280 3.620 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -9.684 6.699 3.281 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -10.611 6.140 1.904 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -12.730 6.301 3.234 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -11.823 6.790 4.652 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -12.603 8.735 3.397 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -10.906 8.671 3.382 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -11.785 8.198 2.009 1.00 0.00 H new ATOM 228 N GLY A 14 -6.951 4.437 5.745 1.00 0.00 N ATOM 229 CA GLY A 14 -5.792 4.652 6.660 1.00 0.00 C ATOM 230 C GLY A 14 -4.486 4.563 5.867 1.00 0.00 C ATOM 231 O GLY A 14 -4.491 4.346 4.670 1.00 0.00 O ATOM 0 H GLY A 14 -6.967 5.037 4.920 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.871 5.627 7.140 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.799 3.904 7.453 1.00 0.00 H new ATOM 235 N GLU A 15 -3.369 4.731 6.529 1.00 0.00 N ATOM 236 CA GLU A 15 -2.053 4.658 5.824 1.00 0.00 C ATOM 237 C GLU A 15 -1.217 3.501 6.382 1.00 0.00 C ATOM 238 O GLU A 15 -1.548 2.924 7.401 1.00 0.00 O ATOM 239 CB GLU A 15 -1.373 6.005 6.103 1.00 0.00 C ATOM 240 CG GLU A 15 -1.213 6.211 7.613 1.00 0.00 C ATOM 241 CD GLU A 15 -0.305 7.415 7.872 1.00 0.00 C ATOM 242 OE1 GLU A 15 -0.822 8.517 7.947 1.00 0.00 O ATOM 243 OE2 GLU A 15 0.892 7.214 7.991 1.00 0.00 O ATOM 0 H GLU A 15 -3.312 4.916 7.530 1.00 0.00 H new ATOM 0 HA GLU A 15 -2.167 4.478 4.755 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.397 6.036 5.618 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.966 6.815 5.678 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.188 6.372 8.074 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.788 5.317 8.069 1.00 0.00 H new ATOM 250 N THR A 16 -0.139 3.159 5.721 1.00 0.00 N ATOM 251 CA THR A 16 0.720 2.037 6.215 1.00 0.00 C ATOM 252 C THR A 16 2.093 2.068 5.537 1.00 0.00 C ATOM 253 O THR A 16 2.214 2.422 4.382 1.00 0.00 O ATOM 254 CB THR A 16 -0.036 0.755 5.841 1.00 0.00 C ATOM 255 OG1 THR A 16 0.725 -0.373 6.249 1.00 0.00 O ATOM 256 CG2 THR A 16 -0.263 0.697 4.326 1.00 0.00 C ATOM 0 H THR A 16 0.183 3.606 4.863 1.00 0.00 H new ATOM 0 HA THR A 16 0.899 2.106 7.288 1.00 0.00 H new ATOM 0 HB THR A 16 -1.003 0.751 6.344 1.00 0.00 H new ATOM 0 HG1 THR A 16 0.245 -1.194 6.013 1.00 0.00 H new ATOM 0 HG21 THR A 16 -0.800 -0.217 4.073 1.00 0.00 H new ATOM 0 HG22 THR A 16 -0.849 1.561 4.013 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.699 0.706 3.813 1.00 0.00 H new ATOM 264 N THR A 17 3.126 1.691 6.249 1.00 0.00 N ATOM 265 CA THR A 17 4.494 1.688 5.649 1.00 0.00 C ATOM 266 C THR A 17 5.193 0.361 5.941 1.00 0.00 C ATOM 267 O THR A 17 4.843 -0.342 6.871 1.00 0.00 O ATOM 268 CB THR A 17 5.240 2.834 6.329 1.00 0.00 C ATOM 269 OG1 THR A 17 5.198 2.655 7.738 1.00 0.00 O ATOM 270 CG2 THR A 17 4.586 4.165 5.962 1.00 0.00 C ATOM 0 H THR A 17 3.080 1.385 7.221 1.00 0.00 H new ATOM 0 HA THR A 17 4.463 1.809 4.566 1.00 0.00 H new ATOM 0 HB THR A 17 6.277 2.840 5.993 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.678 3.389 8.175 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.121 4.980 6.449 1.00 0.00 H new ATOM 0 HG22 THR A 17 4.622 4.302 4.881 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.548 4.164 6.293 1.00 0.00 H new ATOM 278 N THR A 18 6.180 0.015 5.154 1.00 0.00 N ATOM 279 CA THR A 18 6.907 -1.259 5.378 1.00 0.00 C ATOM 280 C THR A 18 8.411 -1.042 5.118 1.00 0.00 C ATOM 281 O THR A 18 8.815 -0.047 4.547 1.00 0.00 O ATOM 282 CB THR A 18 6.238 -2.255 4.387 1.00 0.00 C ATOM 283 OG1 THR A 18 5.465 -3.187 5.129 1.00 0.00 O ATOM 284 CG2 THR A 18 7.270 -3.022 3.555 1.00 0.00 C ATOM 0 H THR A 18 6.511 0.567 4.363 1.00 0.00 H new ATOM 0 HA THR A 18 6.848 -1.642 6.397 1.00 0.00 H new ATOM 0 HB THR A 18 5.616 -1.680 3.702 1.00 0.00 H new ATOM 0 HG1 THR A 18 4.558 -2.836 5.250 1.00 0.00 H new ATOM 0 HG21 THR A 18 6.757 -3.705 2.878 1.00 0.00 H new ATOM 0 HG22 THR A 18 7.867 -2.317 2.976 1.00 0.00 H new ATOM 0 HG23 THR A 18 7.922 -3.590 4.218 1.00 0.00 H new ATOM 292 N GLU A 19 9.227 -1.979 5.525 1.00 0.00 N ATOM 293 CA GLU A 19 10.697 -1.856 5.298 1.00 0.00 C ATOM 294 C GLU A 19 11.186 -3.044 4.467 1.00 0.00 C ATOM 295 O GLU A 19 11.084 -4.183 4.883 1.00 0.00 O ATOM 296 CB GLU A 19 11.320 -1.882 6.694 1.00 0.00 C ATOM 297 CG GLU A 19 12.816 -1.575 6.591 1.00 0.00 C ATOM 298 CD GLU A 19 13.049 -0.082 6.830 1.00 0.00 C ATOM 299 OE1 GLU A 19 12.689 0.390 7.895 1.00 0.00 O ATOM 300 OE2 GLU A 19 13.584 0.563 5.943 1.00 0.00 O ATOM 0 H GLU A 19 8.936 -2.829 6.008 1.00 0.00 H new ATOM 0 HA GLU A 19 10.964 -0.948 4.757 1.00 0.00 H new ATOM 0 HB2 GLU A 19 10.831 -1.149 7.336 1.00 0.00 H new ATOM 0 HB3 GLU A 19 11.169 -2.859 7.153 1.00 0.00 H new ATOM 0 HG2 GLU A 19 13.370 -2.162 7.324 1.00 0.00 H new ATOM 0 HG3 GLU A 19 13.189 -1.859 5.607 1.00 0.00 H new ATOM 307 N ALA A 20 11.702 -2.789 3.291 1.00 0.00 N ATOM 308 CA ALA A 20 12.184 -3.908 2.426 1.00 0.00 C ATOM 309 C ALA A 20 13.287 -3.425 1.481 1.00 0.00 C ATOM 310 O ALA A 20 13.627 -2.257 1.451 1.00 0.00 O ATOM 311 CB ALA A 20 10.953 -4.338 1.629 1.00 0.00 C ATOM 0 H ALA A 20 11.810 -1.856 2.893 1.00 0.00 H new ATOM 0 HA ALA A 20 12.609 -4.724 3.010 1.00 0.00 H new ATOM 0 HB1 ALA A 20 11.219 -5.160 0.964 1.00 0.00 H new ATOM 0 HB2 ALA A 20 10.171 -4.664 2.315 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.590 -3.497 1.038 1.00 0.00 H new ATOM 317 N VAL A 21 13.847 -4.324 0.709 1.00 0.00 N ATOM 318 CA VAL A 21 14.935 -3.935 -0.244 1.00 0.00 C ATOM 319 C VAL A 21 14.438 -2.854 -1.212 1.00 0.00 C ATOM 320 O VAL A 21 15.152 -1.924 -1.537 1.00 0.00 O ATOM 321 CB VAL A 21 15.291 -5.221 -1.004 1.00 0.00 C ATOM 322 CG1 VAL A 21 15.789 -6.279 -0.016 1.00 0.00 C ATOM 323 CG2 VAL A 21 14.058 -5.759 -1.745 1.00 0.00 C ATOM 0 H VAL A 21 13.597 -5.313 0.697 1.00 0.00 H new ATOM 0 HA VAL A 21 15.800 -3.520 0.274 1.00 0.00 H new ATOM 0 HB VAL A 21 16.073 -4.996 -1.729 1.00 0.00 H new ATOM 0 HG11 VAL A 21 16.041 -7.191 -0.556 1.00 0.00 H new ATOM 0 HG12 VAL A 21 16.674 -5.907 0.501 1.00 0.00 H new ATOM 0 HG13 VAL A 21 15.007 -6.493 0.712 1.00 0.00 H new ATOM 0 HG21 VAL A 21 14.324 -6.671 -2.280 1.00 0.00 H new ATOM 0 HG22 VAL A 21 13.268 -5.977 -1.026 1.00 0.00 H new ATOM 0 HG23 VAL A 21 13.706 -5.011 -2.456 1.00 0.00 H new ATOM 333 N ASP A 22 13.218 -2.974 -1.667 1.00 0.00 N ATOM 334 CA ASP A 22 12.654 -1.963 -2.610 1.00 0.00 C ATOM 335 C ASP A 22 11.142 -1.863 -2.409 1.00 0.00 C ATOM 336 O ASP A 22 10.526 -2.747 -1.844 1.00 0.00 O ATOM 337 CB ASP A 22 12.973 -2.492 -4.012 1.00 0.00 C ATOM 338 CG ASP A 22 14.488 -2.617 -4.188 1.00 0.00 C ATOM 339 OD1 ASP A 22 15.140 -1.591 -4.282 1.00 0.00 O ATOM 340 OD2 ASP A 22 14.969 -3.738 -4.225 1.00 0.00 O ATOM 0 H ASP A 22 12.584 -3.735 -1.424 1.00 0.00 H new ATOM 0 HA ASP A 22 13.073 -0.969 -2.452 1.00 0.00 H new ATOM 0 HB2 ASP A 22 12.499 -3.462 -4.161 1.00 0.00 H new ATOM 0 HB3 ASP A 22 12.565 -1.819 -4.766 1.00 0.00 H new ATOM 345 N ALA A 23 10.540 -0.795 -2.867 1.00 0.00 N ATOM 346 CA ALA A 23 9.062 -0.640 -2.699 1.00 0.00 C ATOM 347 C ALA A 23 8.332 -1.764 -3.434 1.00 0.00 C ATOM 348 O ALA A 23 7.277 -2.201 -3.018 1.00 0.00 O ATOM 349 CB ALA A 23 8.721 0.719 -3.315 1.00 0.00 C ATOM 0 H ALA A 23 11.005 -0.026 -3.349 1.00 0.00 H new ATOM 0 HA ALA A 23 8.760 -0.691 -1.653 1.00 0.00 H new ATOM 0 HB1 ALA A 23 7.650 0.900 -3.227 1.00 0.00 H new ATOM 0 HB2 ALA A 23 9.266 1.504 -2.790 1.00 0.00 H new ATOM 0 HB3 ALA A 23 9.004 0.723 -4.367 1.00 0.00 H new ATOM 355 N ALA A 24 8.893 -2.243 -4.517 1.00 0.00 N ATOM 356 CA ALA A 24 8.236 -3.353 -5.278 1.00 0.00 C ATOM 357 C ALA A 24 8.050 -4.567 -4.364 1.00 0.00 C ATOM 358 O ALA A 24 6.991 -5.166 -4.319 1.00 0.00 O ATOM 359 CB ALA A 24 9.198 -3.685 -6.421 1.00 0.00 C ATOM 0 H ALA A 24 9.776 -1.914 -4.907 1.00 0.00 H new ATOM 0 HA ALA A 24 7.251 -3.073 -5.651 1.00 0.00 H new ATOM 0 HB1 ALA A 24 8.782 -4.492 -7.024 1.00 0.00 H new ATOM 0 HB2 ALA A 24 9.340 -2.803 -7.045 1.00 0.00 H new ATOM 0 HB3 ALA A 24 10.158 -3.997 -6.010 1.00 0.00 H new ATOM 365 N THR A 25 9.071 -4.921 -3.626 1.00 0.00 N ATOM 366 CA THR A 25 8.965 -6.087 -2.699 1.00 0.00 C ATOM 367 C THR A 25 7.958 -5.771 -1.585 1.00 0.00 C ATOM 368 O THR A 25 7.084 -6.568 -1.281 1.00 0.00 O ATOM 369 CB THR A 25 10.384 -6.278 -2.128 1.00 0.00 C ATOM 370 OG1 THR A 25 11.235 -6.773 -3.152 1.00 0.00 O ATOM 371 CG2 THR A 25 10.365 -7.275 -0.960 1.00 0.00 C ATOM 0 H THR A 25 9.976 -4.451 -3.626 1.00 0.00 H new ATOM 0 HA THR A 25 8.614 -6.991 -3.197 1.00 0.00 H new ATOM 0 HB THR A 25 10.751 -5.318 -1.765 1.00 0.00 H new ATOM 0 HG1 THR A 25 11.939 -7.327 -2.753 1.00 0.00 H new ATOM 0 HG21 THR A 25 11.375 -7.397 -0.570 1.00 0.00 H new ATOM 0 HG22 THR A 25 9.714 -6.899 -0.171 1.00 0.00 H new ATOM 0 HG23 THR A 25 9.992 -8.238 -1.309 1.00 0.00 H new ATOM 379 N ALA A 26 8.078 -4.619 -0.970 1.00 0.00 N ATOM 380 CA ALA A 26 7.136 -4.263 0.132 1.00 0.00 C ATOM 381 C ALA A 26 5.698 -4.260 -0.384 1.00 0.00 C ATOM 382 O ALA A 26 4.862 -4.992 0.098 1.00 0.00 O ATOM 383 CB ALA A 26 7.535 -2.856 0.586 1.00 0.00 C ATOM 0 H ALA A 26 8.784 -3.915 -1.184 1.00 0.00 H new ATOM 0 HA ALA A 26 7.188 -4.980 0.951 1.00 0.00 H new ATOM 0 HB1 ALA A 26 6.880 -2.535 1.396 1.00 0.00 H new ATOM 0 HB2 ALA A 26 8.567 -2.866 0.937 1.00 0.00 H new ATOM 0 HB3 ALA A 26 7.443 -2.164 -0.251 1.00 0.00 H new ATOM 389 N GLU A 27 5.414 -3.428 -1.360 1.00 0.00 N ATOM 390 CA GLU A 27 4.026 -3.328 -1.933 1.00 0.00 C ATOM 391 C GLU A 27 3.353 -4.703 -2.081 1.00 0.00 C ATOM 392 O GLU A 27 2.158 -4.833 -1.892 1.00 0.00 O ATOM 393 CB GLU A 27 4.217 -2.674 -3.304 1.00 0.00 C ATOM 394 CG GLU A 27 2.970 -1.868 -3.673 1.00 0.00 C ATOM 395 CD GLU A 27 2.053 -2.719 -4.554 1.00 0.00 C ATOM 396 OE1 GLU A 27 1.796 -3.853 -4.186 1.00 0.00 O ATOM 397 OE2 GLU A 27 1.625 -2.222 -5.583 1.00 0.00 O ATOM 0 H GLU A 27 6.095 -2.803 -1.792 1.00 0.00 H new ATOM 0 HA GLU A 27 3.371 -2.755 -1.277 1.00 0.00 H new ATOM 0 HB2 GLU A 27 5.091 -2.022 -3.287 1.00 0.00 H new ATOM 0 HB3 GLU A 27 4.404 -3.438 -4.059 1.00 0.00 H new ATOM 0 HG2 GLU A 27 2.442 -1.561 -2.770 1.00 0.00 H new ATOM 0 HG3 GLU A 27 3.255 -0.958 -4.200 1.00 0.00 H new ATOM 404 N LYS A 28 4.111 -5.729 -2.386 1.00 0.00 N ATOM 405 CA LYS A 28 3.503 -7.092 -2.505 1.00 0.00 C ATOM 406 C LYS A 28 2.979 -7.505 -1.131 1.00 0.00 C ATOM 407 O LYS A 28 1.856 -7.950 -0.988 1.00 0.00 O ATOM 408 CB LYS A 28 4.639 -8.017 -2.950 1.00 0.00 C ATOM 409 CG LYS A 28 5.198 -7.546 -4.294 1.00 0.00 C ATOM 410 CD LYS A 28 6.647 -8.019 -4.434 1.00 0.00 C ATOM 411 CE LYS A 28 6.678 -9.358 -5.172 1.00 0.00 C ATOM 412 NZ LYS A 28 8.057 -9.460 -5.726 1.00 0.00 N ATOM 0 H LYS A 28 5.116 -5.683 -2.556 1.00 0.00 H new ATOM 0 HA LYS A 28 2.675 -7.129 -3.213 1.00 0.00 H new ATOM 0 HB2 LYS A 28 5.430 -8.023 -2.200 1.00 0.00 H new ATOM 0 HB3 LYS A 28 4.274 -9.040 -3.037 1.00 0.00 H new ATOM 0 HG2 LYS A 28 4.594 -7.941 -5.111 1.00 0.00 H new ATOM 0 HG3 LYS A 28 5.150 -6.459 -4.360 1.00 0.00 H new ATOM 0 HD2 LYS A 28 7.232 -7.278 -4.979 1.00 0.00 H new ATOM 0 HD3 LYS A 28 7.103 -8.124 -3.450 1.00 0.00 H new ATOM 0 HE2 LYS A 28 6.461 -10.186 -4.497 1.00 0.00 H new ATOM 0 HE3 LYS A 28 5.931 -9.389 -5.965 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 8.156 -10.354 -6.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 8.232 -8.662 -6.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 8.747 -9.435 -4.948 1.00 0.00 H new ATOM 426 N VAL A 29 3.784 -7.320 -0.115 1.00 0.00 N ATOM 427 CA VAL A 29 3.339 -7.656 1.271 1.00 0.00 C ATOM 428 C VAL A 29 2.189 -6.720 1.651 1.00 0.00 C ATOM 429 O VAL A 29 1.272 -7.102 2.352 1.00 0.00 O ATOM 430 CB VAL A 29 4.584 -7.418 2.155 1.00 0.00 C ATOM 431 CG1 VAL A 29 4.194 -7.259 3.635 1.00 0.00 C ATOM 432 CG2 VAL A 29 5.534 -8.609 2.013 1.00 0.00 C ATOM 0 H VAL A 29 4.732 -6.950 -0.186 1.00 0.00 H new ATOM 0 HA VAL A 29 2.976 -8.678 1.382 1.00 0.00 H new ATOM 0 HB VAL A 29 5.070 -6.499 1.826 1.00 0.00 H new ATOM 0 HG11 VAL A 29 5.091 -7.093 4.232 1.00 0.00 H new ATOM 0 HG12 VAL A 29 3.522 -6.408 3.745 1.00 0.00 H new ATOM 0 HG13 VAL A 29 3.692 -8.164 3.978 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.415 -8.448 2.634 1.00 0.00 H new ATOM 0 HG22 VAL A 29 5.027 -9.519 2.332 1.00 0.00 H new ATOM 0 HG23 VAL A 29 5.838 -8.710 0.971 1.00 0.00 H new ATOM 442 N LEU A 30 2.239 -5.493 1.199 1.00 0.00 N ATOM 443 CA LEU A 30 1.150 -4.537 1.540 1.00 0.00 C ATOM 444 C LEU A 30 -0.143 -5.023 0.893 1.00 0.00 C ATOM 445 O LEU A 30 -1.216 -4.868 1.437 1.00 0.00 O ATOM 446 CB LEU A 30 1.607 -3.181 0.973 1.00 0.00 C ATOM 447 CG LEU A 30 2.671 -2.488 1.873 1.00 0.00 C ATOM 448 CD1 LEU A 30 1.994 -1.666 2.965 1.00 0.00 C ATOM 449 CD2 LEU A 30 3.625 -3.483 2.547 1.00 0.00 C ATOM 0 H LEU A 30 2.983 -5.116 0.612 1.00 0.00 H new ATOM 0 HA LEU A 30 0.961 -4.453 2.610 1.00 0.00 H new ATOM 0 HB2 LEU A 30 2.020 -3.328 -0.025 1.00 0.00 H new ATOM 0 HB3 LEU A 30 0.743 -2.525 0.867 1.00 0.00 H new ATOM 0 HG LEU A 30 3.253 -1.849 1.209 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.753 -1.189 3.585 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.365 -0.902 2.508 1.00 0.00 H new ATOM 0 HD13 LEU A 30 1.379 -2.319 3.584 1.00 0.00 H new ATOM 0 HD21 LEU A 30 4.343 -2.940 3.161 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.054 -4.166 3.176 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.157 -4.051 1.784 1.00 0.00 H new ATOM 461 N LYS A 31 -0.037 -5.663 -0.247 1.00 0.00 N ATOM 462 CA LYS A 31 -1.252 -6.221 -0.915 1.00 0.00 C ATOM 463 C LYS A 31 -1.845 -7.285 -0.002 1.00 0.00 C ATOM 464 O LYS A 31 -3.037 -7.341 0.229 1.00 0.00 O ATOM 465 CB LYS A 31 -0.743 -6.879 -2.198 1.00 0.00 C ATOM 466 CG LYS A 31 -1.863 -6.910 -3.246 1.00 0.00 C ATOM 467 CD LYS A 31 -2.876 -8.012 -2.900 1.00 0.00 C ATOM 468 CE LYS A 31 -2.167 -9.372 -2.830 1.00 0.00 C ATOM 469 NZ LYS A 31 -2.934 -10.264 -3.744 1.00 0.00 N ATOM 0 H LYS A 31 0.840 -5.822 -0.743 1.00 0.00 H new ATOM 0 HA LYS A 31 -2.009 -5.465 -1.123 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.114 -6.328 -2.585 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -0.402 -7.892 -1.987 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -2.364 -5.943 -3.283 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -1.442 -7.089 -4.235 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -3.354 -7.792 -1.945 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -3.665 -8.042 -3.652 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -1.126 -9.289 -3.143 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -2.163 -9.762 -1.812 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -2.505 -11.211 -3.746 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -3.919 -10.331 -3.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -2.914 -9.873 -4.708 1.00 0.00 H new ATOM 483 N GLN A 32 -0.994 -8.120 0.538 1.00 0.00 N ATOM 484 CA GLN A 32 -1.464 -9.189 1.470 1.00 0.00 C ATOM 485 C GLN A 32 -2.251 -8.552 2.620 1.00 0.00 C ATOM 486 O GLN A 32 -3.279 -9.052 3.037 1.00 0.00 O ATOM 487 CB GLN A 32 -0.196 -9.855 1.987 1.00 0.00 C ATOM 488 CG GLN A 32 0.124 -11.085 1.134 1.00 0.00 C ATOM 489 CD GLN A 32 1.013 -12.042 1.930 1.00 0.00 C ATOM 490 OE1 GLN A 32 0.862 -12.176 3.128 1.00 0.00 O ATOM 491 NE2 GLN A 32 1.941 -12.718 1.310 1.00 0.00 N ATOM 0 H GLN A 32 0.012 -8.107 0.372 1.00 0.00 H new ATOM 0 HA GLN A 32 -2.122 -9.910 0.985 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.636 -9.151 1.954 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.326 -10.147 3.029 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.798 -11.587 0.841 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.628 -10.783 0.216 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.068 -12.606 0.304 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.539 -13.359 1.831 1.00 0.00 H new ATOM 500 N TYR A 33 -1.786 -7.426 3.107 1.00 0.00 N ATOM 501 CA TYR A 33 -2.515 -6.717 4.202 1.00 0.00 C ATOM 502 C TYR A 33 -3.885 -6.280 3.670 1.00 0.00 C ATOM 503 O TYR A 33 -4.891 -6.374 4.347 1.00 0.00 O ATOM 504 CB TYR A 33 -1.642 -5.502 4.540 1.00 0.00 C ATOM 505 CG TYR A 33 -2.341 -4.645 5.560 1.00 0.00 C ATOM 506 CD1 TYR A 33 -2.299 -5.007 6.905 1.00 0.00 C ATOM 507 CD2 TYR A 33 -3.040 -3.503 5.157 1.00 0.00 C ATOM 508 CE1 TYR A 33 -2.954 -4.228 7.857 1.00 0.00 C ATOM 509 CE2 TYR A 33 -3.696 -2.719 6.109 1.00 0.00 C ATOM 510 CZ TYR A 33 -3.655 -3.081 7.462 1.00 0.00 C ATOM 511 OH TYR A 33 -4.304 -2.309 8.404 1.00 0.00 O ATOM 0 H TYR A 33 -0.931 -6.968 2.791 1.00 0.00 H new ATOM 0 HA TYR A 33 -2.683 -7.335 5.084 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -0.677 -5.831 4.927 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -1.443 -4.923 3.638 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -1.759 -5.891 7.210 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -3.073 -3.228 4.113 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -2.921 -4.508 8.899 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -4.234 -1.834 5.802 1.00 0.00 H new ATOM 0 HH TYR A 33 -4.739 -1.551 7.962 1.00 0.00 H new ATOM 521 N ILE A 34 -3.915 -5.817 2.449 1.00 0.00 N ATOM 522 CA ILE A 34 -5.204 -5.380 1.830 1.00 0.00 C ATOM 523 C ILE A 34 -6.113 -6.600 1.635 1.00 0.00 C ATOM 524 O ILE A 34 -7.324 -6.490 1.636 1.00 0.00 O ATOM 525 CB ILE A 34 -4.806 -4.774 0.477 1.00 0.00 C ATOM 526 CG1 ILE A 34 -3.853 -3.576 0.710 1.00 0.00 C ATOM 527 CG2 ILE A 34 -6.061 -4.345 -0.303 1.00 0.00 C ATOM 528 CD1 ILE A 34 -4.623 -2.317 1.129 1.00 0.00 C ATOM 0 H ILE A 34 -3.096 -5.721 1.848 1.00 0.00 H new ATOM 0 HA ILE A 34 -5.750 -4.664 2.444 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.284 -5.522 -0.120 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.126 -3.833 1.481 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -3.292 -3.374 -0.202 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -5.765 -3.917 -1.261 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -6.697 -5.213 -0.475 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.611 -3.601 0.273 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.922 -1.497 1.284 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -5.331 -2.046 0.346 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.163 -2.512 2.055 1.00 0.00 H new ATOM 540 N ASN A 35 -5.528 -7.762 1.467 1.00 0.00 N ATOM 541 CA ASN A 35 -6.342 -9.002 1.270 1.00 0.00 C ATOM 542 C ASN A 35 -7.277 -9.224 2.465 1.00 0.00 C ATOM 543 O ASN A 35 -8.329 -9.820 2.336 1.00 0.00 O ATOM 544 CB ASN A 35 -5.322 -10.140 1.172 1.00 0.00 C ATOM 545 CG ASN A 35 -6.017 -11.408 0.674 1.00 0.00 C ATOM 546 OD1 ASN A 35 -6.156 -12.367 1.407 1.00 0.00 O ATOM 547 ND2 ASN A 35 -6.463 -11.454 -0.552 1.00 0.00 N ATOM 0 H ASN A 35 -4.518 -7.905 1.458 1.00 0.00 H new ATOM 0 HA ASN A 35 -6.971 -8.940 0.382 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -4.517 -9.863 0.492 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -4.868 -10.320 2.146 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -6.928 -12.295 -0.894 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -6.347 -10.649 -1.168 1.00 0.00 H new ATOM 554 N ASP A 36 -6.896 -8.746 3.623 1.00 0.00 N ATOM 555 CA ASP A 36 -7.757 -8.924 4.832 1.00 0.00 C ATOM 556 C ASP A 36 -8.908 -7.914 4.815 1.00 0.00 C ATOM 557 O ASP A 36 -10.064 -8.278 4.917 1.00 0.00 O ATOM 558 CB ASP A 36 -6.833 -8.664 6.023 1.00 0.00 C ATOM 559 CG ASP A 36 -7.584 -8.954 7.324 1.00 0.00 C ATOM 560 OD1 ASP A 36 -8.068 -10.064 7.472 1.00 0.00 O ATOM 561 OD2 ASP A 36 -7.661 -8.060 8.152 1.00 0.00 O ATOM 0 H ASP A 36 -6.025 -8.240 3.783 1.00 0.00 H new ATOM 0 HA ASP A 36 -8.205 -9.917 4.875 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -5.947 -9.295 5.954 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -6.490 -7.630 6.012 1.00 0.00 H new ATOM 566 N ASN A 37 -8.596 -6.650 4.686 1.00 0.00 N ATOM 567 CA ASN A 37 -9.669 -5.607 4.660 1.00 0.00 C ATOM 568 C ASN A 37 -10.570 -5.809 3.440 1.00 0.00 C ATOM 569 O ASN A 37 -11.746 -5.497 3.469 1.00 0.00 O ATOM 570 CB ASN A 37 -8.932 -4.269 4.566 1.00 0.00 C ATOM 571 CG ASN A 37 -8.076 -4.068 5.818 1.00 0.00 C ATOM 572 OD1 ASN A 37 -8.416 -4.546 6.883 1.00 0.00 O ATOM 573 ND2 ASN A 37 -6.973 -3.376 5.736 1.00 0.00 N ATOM 0 H ASN A 37 -7.644 -6.293 4.597 1.00 0.00 H new ATOM 0 HA ASN A 37 -10.308 -5.655 5.542 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -8.303 -4.250 3.676 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -9.648 -3.453 4.468 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -6.396 -3.236 6.565 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -6.688 -2.975 4.843 1.00 0.00 H new ATOM 580 N GLY A 38 -10.025 -6.330 2.370 1.00 0.00 N ATOM 581 CA GLY A 38 -10.842 -6.558 1.142 1.00 0.00 C ATOM 582 C GLY A 38 -10.952 -5.254 0.350 1.00 0.00 C ATOM 583 O GLY A 38 -12.004 -4.918 -0.161 1.00 0.00 O ATOM 0 H GLY A 38 -9.046 -6.608 2.295 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -10.383 -7.332 0.526 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -11.835 -6.915 1.415 1.00 0.00 H new ATOM 587 N ILE A 39 -9.873 -4.520 0.246 1.00 0.00 N ATOM 588 CA ILE A 39 -9.907 -3.234 -0.513 1.00 0.00 C ATOM 589 C ILE A 39 -8.842 -3.245 -1.615 1.00 0.00 C ATOM 590 O ILE A 39 -7.812 -2.609 -1.499 1.00 0.00 O ATOM 591 CB ILE A 39 -9.603 -2.148 0.529 1.00 0.00 C ATOM 592 CG1 ILE A 39 -10.674 -2.168 1.634 1.00 0.00 C ATOM 593 CG2 ILE A 39 -9.587 -0.770 -0.142 1.00 0.00 C ATOM 594 CD1 ILE A 39 -12.065 -1.924 1.035 1.00 0.00 C ATOM 0 H ILE A 39 -8.969 -4.757 0.655 1.00 0.00 H new ATOM 0 HA ILE A 39 -10.866 -3.066 -1.003 1.00 0.00 H new ATOM 0 HB ILE A 39 -8.626 -2.346 0.970 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -10.656 -3.128 2.149 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -10.452 -1.403 2.378 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -9.371 -0.005 0.604 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -8.819 -0.751 -0.915 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -10.560 -0.573 -0.592 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -12.811 -1.941 1.829 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -12.083 -0.953 0.541 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -12.290 -2.705 0.308 1.00 0.00 H new ATOM 606 N ASP A 40 -9.088 -3.960 -2.683 1.00 0.00 N ATOM 607 CA ASP A 40 -8.098 -4.016 -3.801 1.00 0.00 C ATOM 608 C ASP A 40 -8.746 -3.529 -5.101 1.00 0.00 C ATOM 609 O ASP A 40 -9.699 -4.113 -5.583 1.00 0.00 O ATOM 610 CB ASP A 40 -7.693 -5.491 -3.912 1.00 0.00 C ATOM 611 CG ASP A 40 -8.930 -6.357 -4.178 1.00 0.00 C ATOM 612 OD1 ASP A 40 -9.590 -6.723 -3.219 1.00 0.00 O ATOM 613 OD2 ASP A 40 -9.194 -6.637 -5.335 1.00 0.00 O ATOM 0 H ASP A 40 -9.935 -4.509 -2.829 1.00 0.00 H new ATOM 0 HA ASP A 40 -7.233 -3.378 -3.619 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -6.970 -5.618 -4.718 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -7.205 -5.813 -2.992 1.00 0.00 H new ATOM 618 N GLY A 41 -8.238 -2.463 -5.667 1.00 0.00 N ATOM 619 CA GLY A 41 -8.824 -1.933 -6.934 1.00 0.00 C ATOM 620 C GLY A 41 -7.724 -1.315 -7.799 1.00 0.00 C ATOM 621 O GLY A 41 -7.197 -1.952 -8.692 1.00 0.00 O ATOM 0 H GLY A 41 -7.442 -1.937 -5.305 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -9.319 -2.736 -7.480 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -9.584 -1.185 -6.708 1.00 0.00 H new ATOM 625 N GLU A 42 -7.382 -0.076 -7.547 1.00 0.00 N ATOM 626 CA GLU A 42 -6.321 0.593 -8.362 1.00 0.00 C ATOM 627 C GLU A 42 -5.279 1.252 -7.456 1.00 0.00 C ATOM 628 O GLU A 42 -5.587 2.151 -6.695 1.00 0.00 O ATOM 629 CB GLU A 42 -7.063 1.655 -9.180 1.00 0.00 C ATOM 630 CG GLU A 42 -7.229 1.174 -10.624 1.00 0.00 C ATOM 631 CD GLU A 42 -8.554 1.690 -11.186 1.00 0.00 C ATOM 632 OE1 GLU A 42 -9.582 1.376 -10.609 1.00 0.00 O ATOM 633 OE2 GLU A 42 -8.519 2.392 -12.184 1.00 0.00 O ATOM 0 H GLU A 42 -7.791 0.501 -6.812 1.00 0.00 H new ATOM 0 HA GLU A 42 -5.784 -0.115 -8.993 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -8.040 1.851 -8.738 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -6.510 2.594 -9.161 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -6.400 1.531 -11.235 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -7.206 0.085 -10.660 1.00 0.00 H new ATOM 640 N TRP A 43 -4.047 0.817 -7.541 1.00 0.00 N ATOM 641 CA TRP A 43 -2.976 1.421 -6.695 1.00 0.00 C ATOM 642 C TRP A 43 -2.194 2.448 -7.515 1.00 0.00 C ATOM 643 O TRP A 43 -2.272 2.472 -8.729 1.00 0.00 O ATOM 644 CB TRP A 43 -2.039 0.271 -6.309 1.00 0.00 C ATOM 645 CG TRP A 43 -2.683 -0.678 -5.343 1.00 0.00 C ATOM 646 CD1 TRP A 43 -3.998 -1.005 -5.280 1.00 0.00 C ATOM 647 CD2 TRP A 43 -2.029 -1.440 -4.298 1.00 0.00 C ATOM 648 NE1 TRP A 43 -4.176 -1.937 -4.277 1.00 0.00 N ATOM 649 CE2 TRP A 43 -2.993 -2.227 -3.635 1.00 0.00 C ATOM 650 CE3 TRP A 43 -0.698 -1.519 -3.870 1.00 0.00 C ATOM 651 CZ2 TRP A 43 -2.649 -3.068 -2.581 1.00 0.00 C ATOM 652 CZ3 TRP A 43 -0.345 -2.361 -2.805 1.00 0.00 C ATOM 653 CH2 TRP A 43 -1.317 -3.133 -2.161 1.00 0.00 C ATOM 0 H TRP A 43 -3.737 0.069 -8.161 1.00 0.00 H new ATOM 0 HA TRP A 43 -3.393 1.918 -5.819 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -1.742 -0.271 -7.207 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -1.130 0.677 -5.866 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -4.777 -0.603 -5.910 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -5.074 -2.359 -4.041 1.00 0.00 H new ATOM 0 HE3 TRP A 43 0.061 -0.929 -4.362 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -3.404 -3.665 -2.092 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 0.684 -2.413 -2.480 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -1.039 -3.778 -1.341 1.00 0.00 H new ATOM 664 N THR A 44 -1.422 3.277 -6.863 1.00 0.00 N ATOM 665 CA THR A 44 -0.605 4.288 -7.598 1.00 0.00 C ATOM 666 C THR A 44 0.648 4.615 -6.787 1.00 0.00 C ATOM 667 O THR A 44 0.580 4.870 -5.599 1.00 0.00 O ATOM 668 CB THR A 44 -1.491 5.528 -7.745 1.00 0.00 C ATOM 669 OG1 THR A 44 -1.888 5.985 -6.462 1.00 0.00 O ATOM 670 CG2 THR A 44 -2.729 5.186 -8.577 1.00 0.00 C ATOM 0 H THR A 44 -1.322 3.298 -5.848 1.00 0.00 H new ATOM 0 HA THR A 44 -0.283 3.923 -8.573 1.00 0.00 H new ATOM 0 HB THR A 44 -0.928 6.313 -8.249 1.00 0.00 H new ATOM 0 HG1 THR A 44 -2.454 6.779 -6.558 1.00 0.00 H new ATOM 0 HG21 THR A 44 -3.356 6.072 -8.678 1.00 0.00 H new ATOM 0 HG22 THR A 44 -2.420 4.845 -9.565 1.00 0.00 H new ATOM 0 HG23 THR A 44 -3.294 4.397 -8.081 1.00 0.00 H new ATOM 678 N TYR A 45 1.789 4.599 -7.420 1.00 0.00 N ATOM 679 CA TYR A 45 3.058 4.897 -6.695 1.00 0.00 C ATOM 680 C TYR A 45 3.328 6.408 -6.705 1.00 0.00 C ATOM 681 O TYR A 45 2.777 7.137 -7.510 1.00 0.00 O ATOM 682 CB TYR A 45 4.141 4.149 -7.479 1.00 0.00 C ATOM 683 CG TYR A 45 5.490 4.372 -6.837 1.00 0.00 C ATOM 684 CD1 TYR A 45 5.691 4.039 -5.493 1.00 0.00 C ATOM 685 CD2 TYR A 45 6.540 4.914 -7.589 1.00 0.00 C ATOM 686 CE1 TYR A 45 6.941 4.247 -4.900 1.00 0.00 C ATOM 687 CE2 TYR A 45 7.790 5.122 -6.996 1.00 0.00 C ATOM 688 CZ TYR A 45 7.991 4.788 -5.651 1.00 0.00 C ATOM 689 OH TYR A 45 9.224 4.994 -5.066 1.00 0.00 O ATOM 0 H TYR A 45 1.898 4.391 -8.413 1.00 0.00 H new ATOM 0 HA TYR A 45 3.025 4.589 -5.650 1.00 0.00 H new ATOM 0 HB2 TYR A 45 3.913 3.083 -7.504 1.00 0.00 H new ATOM 0 HB3 TYR A 45 4.159 4.496 -8.512 1.00 0.00 H new ATOM 0 HD1 TYR A 45 4.881 3.621 -4.913 1.00 0.00 H new ATOM 0 HD2 TYR A 45 6.385 5.171 -8.626 1.00 0.00 H new ATOM 0 HE1 TYR A 45 7.096 3.990 -3.862 1.00 0.00 H new ATOM 0 HE2 TYR A 45 8.600 5.540 -7.575 1.00 0.00 H new ATOM 0 HH TYR A 45 9.840 5.375 -5.726 1.00 0.00 H new ATOM 699 N ASP A 46 4.177 6.879 -5.825 1.00 0.00 N ATOM 700 CA ASP A 46 4.492 8.343 -5.789 1.00 0.00 C ATOM 701 C ASP A 46 5.996 8.548 -5.589 1.00 0.00 C ATOM 702 O ASP A 46 6.588 7.997 -4.679 1.00 0.00 O ATOM 703 CB ASP A 46 3.717 8.916 -4.595 1.00 0.00 C ATOM 704 CG ASP A 46 2.228 8.577 -4.723 1.00 0.00 C ATOM 705 OD1 ASP A 46 1.683 8.783 -5.795 1.00 0.00 O ATOM 706 OD2 ASP A 46 1.660 8.117 -3.747 1.00 0.00 O ATOM 0 H ASP A 46 4.666 6.314 -5.130 1.00 0.00 H new ATOM 0 HA ASP A 46 4.211 8.837 -6.719 1.00 0.00 H new ATOM 0 HB2 ASP A 46 4.112 8.508 -3.665 1.00 0.00 H new ATOM 0 HB3 ASP A 46 3.849 9.997 -4.550 1.00 0.00 H new ATOM 711 N ASP A 47 6.612 9.340 -6.429 1.00 0.00 N ATOM 712 CA ASP A 47 8.081 9.591 -6.290 1.00 0.00 C ATOM 713 C ASP A 47 8.375 10.487 -5.074 1.00 0.00 C ATOM 714 O ASP A 47 9.519 10.694 -4.716 1.00 0.00 O ATOM 715 CB ASP A 47 8.498 10.289 -7.590 1.00 0.00 C ATOM 716 CG ASP A 47 7.706 11.589 -7.764 1.00 0.00 C ATOM 717 OD1 ASP A 47 8.143 12.600 -7.239 1.00 0.00 O ATOM 718 OD2 ASP A 47 6.677 11.550 -8.419 1.00 0.00 O ATOM 0 H ASP A 47 6.162 9.824 -7.206 1.00 0.00 H new ATOM 0 HA ASP A 47 8.633 8.665 -6.130 1.00 0.00 H new ATOM 0 HB2 ASP A 47 9.566 10.504 -7.570 1.00 0.00 H new ATOM 0 HB3 ASP A 47 8.321 9.629 -8.440 1.00 0.00 H new ATOM 723 N ALA A 48 7.356 11.018 -4.434 1.00 0.00 N ATOM 724 CA ALA A 48 7.583 11.897 -3.241 1.00 0.00 C ATOM 725 C ALA A 48 8.392 11.149 -2.174 1.00 0.00 C ATOM 726 O ALA A 48 9.557 11.423 -1.958 1.00 0.00 O ATOM 727 CB ALA A 48 6.181 12.223 -2.717 1.00 0.00 C ATOM 0 H ALA A 48 6.378 10.880 -4.687 1.00 0.00 H new ATOM 0 HA ALA A 48 8.146 12.796 -3.493 1.00 0.00 H new ATOM 0 HB1 ALA A 48 6.261 12.866 -1.840 1.00 0.00 H new ATOM 0 HB2 ALA A 48 5.613 12.736 -3.493 1.00 0.00 H new ATOM 0 HB3 ALA A 48 5.670 11.299 -2.445 1.00 0.00 H new ATOM 733 N THR A 49 7.776 10.204 -1.516 1.00 0.00 N ATOM 734 CA THR A 49 8.487 9.418 -0.465 1.00 0.00 C ATOM 735 C THR A 49 8.223 7.927 -0.682 1.00 0.00 C ATOM 736 O THR A 49 8.053 7.172 0.256 1.00 0.00 O ATOM 737 CB THR A 49 7.880 9.890 0.862 1.00 0.00 C ATOM 738 OG1 THR A 49 8.498 9.195 1.936 1.00 0.00 O ATOM 739 CG2 THR A 49 6.373 9.611 0.872 1.00 0.00 C ATOM 0 H THR A 49 6.802 9.940 -1.663 1.00 0.00 H new ATOM 0 HA THR A 49 9.567 9.563 -0.485 1.00 0.00 H new ATOM 0 HB THR A 49 8.047 10.961 0.974 1.00 0.00 H new ATOM 0 HG1 THR A 49 8.570 8.244 1.712 1.00 0.00 H new ATOM 0 HG21 THR A 49 5.947 9.948 1.817 1.00 0.00 H new ATOM 0 HG22 THR A 49 5.899 10.145 0.049 1.00 0.00 H new ATOM 0 HG23 THR A 49 6.200 8.541 0.757 1.00 0.00 H new ATOM 747 N LYS A 50 8.168 7.508 -1.921 1.00 0.00 N ATOM 748 CA LYS A 50 7.893 6.072 -2.240 1.00 0.00 C ATOM 749 C LYS A 50 6.568 5.632 -1.608 1.00 0.00 C ATOM 750 O LYS A 50 6.460 4.551 -1.059 1.00 0.00 O ATOM 751 CB LYS A 50 9.065 5.268 -1.662 1.00 0.00 C ATOM 752 CG LYS A 50 10.383 5.762 -2.269 1.00 0.00 C ATOM 753 CD LYS A 50 11.067 6.735 -1.301 1.00 0.00 C ATOM 754 CE LYS A 50 12.571 6.450 -1.262 1.00 0.00 C ATOM 755 NZ LYS A 50 13.156 7.581 -0.489 1.00 0.00 N ATOM 0 H LYS A 50 8.304 8.107 -2.736 1.00 0.00 H new ATOM 0 HA LYS A 50 7.804 5.913 -3.315 1.00 0.00 H new ATOM 0 HB2 LYS A 50 9.091 5.374 -0.578 1.00 0.00 H new ATOM 0 HB3 LYS A 50 8.931 4.208 -1.875 1.00 0.00 H new ATOM 0 HG2 LYS A 50 11.039 4.916 -2.474 1.00 0.00 H new ATOM 0 HG3 LYS A 50 10.193 6.256 -3.222 1.00 0.00 H new ATOM 0 HD2 LYS A 50 10.890 7.763 -1.617 1.00 0.00 H new ATOM 0 HD3 LYS A 50 10.641 6.630 -0.303 1.00 0.00 H new ATOM 0 HE2 LYS A 50 12.780 5.494 -0.782 1.00 0.00 H new ATOM 0 HE3 LYS A 50 12.990 6.400 -2.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 14.069 7.290 -0.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 13.300 8.395 -1.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 12.508 7.849 0.279 1.00 0.00 H new ATOM 769 N THR A 51 5.562 6.465 -1.690 1.00 0.00 N ATOM 770 CA THR A 51 4.234 6.107 -1.103 1.00 0.00 C ATOM 771 C THR A 51 3.473 5.203 -2.076 1.00 0.00 C ATOM 772 O THR A 51 4.019 4.738 -3.059 1.00 0.00 O ATOM 773 CB THR A 51 3.485 7.438 -0.917 1.00 0.00 C ATOM 774 OG1 THR A 51 4.411 8.491 -0.685 1.00 0.00 O ATOM 775 CG2 THR A 51 2.527 7.336 0.276 1.00 0.00 C ATOM 0 H THR A 51 5.603 7.380 -2.139 1.00 0.00 H new ATOM 0 HA THR A 51 4.334 5.572 -0.159 1.00 0.00 H new ATOM 0 HB THR A 51 2.918 7.649 -1.823 1.00 0.00 H new ATOM 0 HG1 THR A 51 3.993 9.177 -0.123 1.00 0.00 H new ATOM 0 HG21 THR A 51 2.000 8.282 0.402 1.00 0.00 H new ATOM 0 HG22 THR A 51 1.805 6.540 0.096 1.00 0.00 H new ATOM 0 HG23 THR A 51 3.094 7.114 1.180 1.00 0.00 H new ATOM 783 N TRP A 52 2.217 4.955 -1.809 1.00 0.00 N ATOM 784 CA TRP A 52 1.411 4.085 -2.713 1.00 0.00 C ATOM 785 C TRP A 52 -0.079 4.399 -2.555 1.00 0.00 C ATOM 786 O TRP A 52 -0.454 5.352 -1.898 1.00 0.00 O ATOM 787 CB TRP A 52 1.682 2.661 -2.243 1.00 0.00 C ATOM 788 CG TRP A 52 2.981 2.169 -2.788 1.00 0.00 C ATOM 789 CD1 TRP A 52 4.159 2.164 -2.126 1.00 0.00 C ATOM 790 CD2 TRP A 52 3.241 1.589 -4.090 1.00 0.00 C ATOM 791 NE1 TRP A 52 5.132 1.629 -2.953 1.00 0.00 N ATOM 792 CE2 TRP A 52 4.611 1.258 -4.178 1.00 0.00 C ATOM 793 CE3 TRP A 52 2.420 1.330 -5.191 1.00 0.00 C ATOM 794 CZ2 TRP A 52 5.150 0.685 -5.330 1.00 0.00 C ATOM 795 CZ3 TRP A 52 2.952 0.752 -6.355 1.00 0.00 C ATOM 796 CH2 TRP A 52 4.317 0.431 -6.425 1.00 0.00 C ATOM 0 H TRP A 52 1.714 5.320 -1.000 1.00 0.00 H new ATOM 0 HA TRP A 52 1.673 4.235 -3.760 1.00 0.00 H new ATOM 0 HB2 TRP A 52 1.702 2.629 -1.154 1.00 0.00 H new ATOM 0 HB3 TRP A 52 0.874 2.005 -2.566 1.00 0.00 H new ATOM 0 HD1 TRP A 52 4.316 2.519 -1.118 1.00 0.00 H new ATOM 0 HE1 TRP A 52 6.112 1.522 -2.691 1.00 0.00 H new ATOM 0 HE3 TRP A 52 1.369 1.576 -5.146 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 6.201 0.440 -5.376 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 2.309 0.554 -7.200 1.00 0.00 H new ATOM 0 HH2 TRP A 52 4.723 -0.011 -7.323 1.00 0.00 H new ATOM 807 N THR A 53 -0.930 3.594 -3.145 1.00 0.00 N ATOM 808 CA THR A 53 -2.400 3.832 -3.023 1.00 0.00 C ATOM 809 C THR A 53 -3.177 2.540 -3.304 1.00 0.00 C ATOM 810 O THR A 53 -2.619 1.548 -3.733 1.00 0.00 O ATOM 811 CB THR A 53 -2.730 4.897 -4.073 1.00 0.00 C ATOM 812 OG1 THR A 53 -1.790 5.959 -3.985 1.00 0.00 O ATOM 813 CG2 THR A 53 -4.137 5.443 -3.827 1.00 0.00 C ATOM 0 H THR A 53 -0.668 2.783 -3.705 1.00 0.00 H new ATOM 0 HA THR A 53 -2.676 4.155 -2.019 1.00 0.00 H new ATOM 0 HB THR A 53 -2.683 4.450 -5.066 1.00 0.00 H new ATOM 0 HG1 THR A 53 -1.572 6.278 -4.885 1.00 0.00 H new ATOM 0 HG21 THR A 53 -4.369 6.201 -4.575 1.00 0.00 H new ATOM 0 HG22 THR A 53 -4.860 4.630 -3.897 1.00 0.00 H new ATOM 0 HG23 THR A 53 -4.186 5.888 -2.833 1.00 0.00 H new ATOM 821 N VAL A 54 -4.463 2.548 -3.051 1.00 0.00 N ATOM 822 CA VAL A 54 -5.301 1.326 -3.284 1.00 0.00 C ATOM 823 C VAL A 54 -6.784 1.675 -3.085 1.00 0.00 C ATOM 824 O VAL A 54 -7.324 1.544 -2.002 1.00 0.00 O ATOM 825 CB VAL A 54 -4.811 0.280 -2.249 1.00 0.00 C ATOM 826 CG1 VAL A 54 -4.716 0.909 -0.863 1.00 0.00 C ATOM 827 CG2 VAL A 54 -5.774 -0.913 -2.177 1.00 0.00 C ATOM 0 H VAL A 54 -4.974 3.354 -2.690 1.00 0.00 H new ATOM 0 HA VAL A 54 -5.205 0.935 -4.297 1.00 0.00 H new ATOM 0 HB VAL A 54 -3.828 -0.065 -2.571 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -4.371 0.163 -0.148 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -4.012 1.740 -0.888 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -5.698 1.274 -0.561 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -5.408 -1.632 -1.444 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -6.763 -0.565 -1.881 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -5.835 -1.391 -3.155 1.00 0.00 H new ATOM 837 N THR A 55 -7.438 2.119 -4.128 1.00 0.00 N ATOM 838 CA THR A 55 -8.882 2.483 -4.018 1.00 0.00 C ATOM 839 C THR A 55 -9.760 1.315 -4.478 1.00 0.00 C ATOM 840 O THR A 55 -9.521 0.721 -5.512 1.00 0.00 O ATOM 841 CB THR A 55 -9.057 3.682 -4.952 1.00 0.00 C ATOM 842 OG1 THR A 55 -7.960 4.570 -4.790 1.00 0.00 O ATOM 843 CG2 THR A 55 -10.358 4.409 -4.613 1.00 0.00 C ATOM 0 H THR A 55 -7.032 2.245 -5.055 1.00 0.00 H new ATOM 0 HA THR A 55 -9.173 2.715 -2.993 1.00 0.00 H new ATOM 0 HB THR A 55 -9.096 3.336 -5.985 1.00 0.00 H new ATOM 0 HG1 THR A 55 -8.070 5.338 -5.389 1.00 0.00 H new ATOM 0 HG21 THR A 55 -10.482 5.263 -5.279 1.00 0.00 H new ATOM 0 HG22 THR A 55 -11.199 3.727 -4.738 1.00 0.00 H new ATOM 0 HG23 THR A 55 -10.322 4.756 -3.580 1.00 0.00 H new ATOM 851 N GLU A 56 -10.775 0.986 -3.718 1.00 0.00 N ATOM 852 CA GLU A 56 -11.675 -0.143 -4.110 1.00 0.00 C ATOM 853 C GLU A 56 -12.567 0.275 -5.282 1.00 0.00 C ATOM 854 O GLU A 56 -13.195 -0.594 -5.862 1.00 0.00 O ATOM 855 CB GLU A 56 -12.522 -0.433 -2.869 1.00 0.00 C ATOM 856 CG GLU A 56 -12.877 -1.920 -2.829 1.00 0.00 C ATOM 857 CD GLU A 56 -14.043 -2.194 -3.782 1.00 0.00 C ATOM 858 OE1 GLU A 56 -14.957 -1.387 -3.814 1.00 0.00 O ATOM 859 OE2 GLU A 56 -14.001 -3.205 -4.462 1.00 0.00 O ATOM 860 OXT GLU A 56 -12.607 1.458 -5.578 1.00 0.00 O ATOM 0 H GLU A 56 -11.019 1.450 -2.843 1.00 0.00 H new ATOM 0 HA GLU A 56 -11.115 -1.021 -4.432 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -11.974 -0.155 -1.969 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -13.431 0.168 -2.888 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -12.012 -2.519 -3.114 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -13.147 -2.213 -1.814 1.00 0.00 H new TER 867 GLU A 56