USER MOD reduce.3.24.130724 H: found=0, std=0, add=419, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 417 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -165:sc= 1.23 (180deg=1.22) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 171:sc= -0.0322 (180deg=-0.093) USER MOD Single : A 8 ASN : amide:sc= -0.301 X(o=-0.3,f=-0.32) 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 -41:sc= -0.0614 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot -110:sc= 0.165 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ -138:sc= 0 (180deg=-0.788) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -0.0256 K(o=-0.026,f=-1.1!) USER MOD Single : A 37 ASN : amide:sc= -0.0681 X(o=-0.068,f=-0.068) USER MOD Single : A 44 THR OG1 : rot 110:sc= -0.81 USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot -4:sc= 0.721! USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 180:sc= -0.0633 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -11.291 -10.910 2.405 1.00 54.33 N ATOM 2 CA MET A 1 -12.433 -10.069 2.065 1.00 70.32 C ATOM 3 C MET A 1 -12.091 -8.593 2.234 1.00 42.42 C ATOM 4 O MET A 1 -11.085 -8.245 2.853 1.00 30.31 O ATOM 5 CB MET A 1 -13.636 -10.431 2.937 1.00 23.30 C ATOM 6 CG MET A 1 -14.582 -11.427 2.287 1.00 65.40 C ATOM 7 SD MET A 1 -16.076 -11.703 3.258 1.00 72.24 S ATOM 8 CE MET A 1 -17.167 -10.466 2.558 1.00 41.44 C ATOM 0 H1 MET A 1 -11.451 -11.874 2.048 1.00 54.33 H new ATOM 0 H2 MET A 1 -10.430 -10.519 1.971 1.00 54.33 H new ATOM 0 H3 MET A 1 -11.176 -10.938 3.438 1.00 54.33 H new ATOM 0 HA MET A 1 -12.685 -10.246 1.020 1.00 70.32 H new ATOM 0 HB2 MET A 1 -13.279 -10.844 3.880 1.00 23.30 H new ATOM 0 HB3 MET A 1 -14.188 -9.522 3.176 1.00 23.30 H new ATOM 0 HG2 MET A 1 -14.859 -11.066 1.297 1.00 65.40 H new ATOM 0 HG3 MET A 1 -14.064 -12.376 2.147 1.00 65.40 H new ATOM 0 HE1 MET A 1 -18.135 -10.511 3.056 1.00 41.44 H new ATOM 0 HE2 MET A 1 -16.732 -9.476 2.698 1.00 41.44 H new ATOM 0 HE3 MET A 1 -17.298 -10.657 1.493 1.00 41.44 H new ATOM 18 N THR A 2 -12.934 -7.727 1.680 1.00 61.21 N ATOM 19 CA THR A 2 -12.721 -6.288 1.769 1.00 52.34 C ATOM 20 C THR A 2 -13.704 -5.646 2.741 1.00 42.10 C ATOM 21 O THR A 2 -14.877 -6.017 2.789 1.00 15.54 O ATOM 22 CB THR A 2 -12.863 -5.613 0.391 1.00 50.01 C ATOM 23 OG1 THR A 2 -11.844 -6.089 -0.494 1.00 75.32 O ATOM 24 CG2 THR A 2 -12.767 -4.101 0.518 1.00 4.31 C ATOM 0 H THR A 2 -13.771 -7.998 1.164 1.00 61.21 H new ATOM 0 HA THR A 2 -11.705 -6.141 2.134 1.00 52.34 H new ATOM 0 HB THR A 2 -13.843 -5.866 -0.015 1.00 50.01 H new ATOM 0 HG1 THR A 2 -11.942 -5.657 -1.368 1.00 75.32 H new ATOM 0 HG21 THR A 2 -12.870 -3.646 -0.467 1.00 4.31 H new ATOM 0 HG22 THR A 2 -13.562 -3.739 1.170 1.00 4.31 H new ATOM 0 HG23 THR A 2 -11.800 -3.832 0.943 1.00 4.31 H new ATOM 32 N PHE A 3 -13.218 -4.680 3.514 1.00 54.13 N ATOM 33 CA PHE A 3 -14.055 -3.986 4.486 1.00 1.40 C ATOM 34 C PHE A 3 -13.620 -2.530 4.636 1.00 22.51 C ATOM 35 O PHE A 3 -12.536 -2.146 4.199 1.00 13.10 O ATOM 36 CB PHE A 3 -13.991 -4.691 5.842 1.00 14.21 C ATOM 37 CG PHE A 3 -14.784 -5.966 5.892 1.00 72.14 C ATOM 38 CD1 PHE A 3 -14.161 -7.192 5.716 1.00 71.34 C ATOM 39 CD2 PHE A 3 -16.152 -5.939 6.114 1.00 35.14 C ATOM 40 CE1 PHE A 3 -14.887 -8.367 5.762 1.00 73.45 C ATOM 41 CE2 PHE A 3 -16.882 -7.111 6.162 1.00 64.13 C ATOM 42 CZ PHE A 3 -16.250 -8.326 5.984 1.00 4.10 C ATOM 0 H PHE A 3 -12.250 -4.360 3.486 1.00 54.13 H new ATOM 0 HA PHE A 3 -15.083 -4.005 4.123 1.00 1.40 H new ATOM 0 HB2 PHE A 3 -12.950 -4.910 6.080 1.00 14.21 H new ATOM 0 HB3 PHE A 3 -14.358 -4.013 6.613 1.00 14.21 H new ATOM 0 HD1 PHE A 3 -13.096 -7.229 5.541 1.00 71.34 H new ATOM 0 HD2 PHE A 3 -16.652 -4.992 6.251 1.00 35.14 H new ATOM 0 HE1 PHE A 3 -14.390 -9.316 5.625 1.00 73.45 H new ATOM 0 HE2 PHE A 3 -17.947 -7.077 6.339 1.00 64.13 H new ATOM 0 HZ PHE A 3 -16.820 -9.243 6.018 1.00 4.10 H new ATOM 52 N LYS A 4 -14.476 -1.725 5.257 1.00 74.43 N ATOM 53 CA LYS A 4 -14.183 -0.313 5.467 1.00 2.32 C ATOM 54 C LYS A 4 -14.574 0.121 6.876 1.00 40.12 C ATOM 55 O LYS A 4 -15.757 0.259 7.187 1.00 54.21 O ATOM 56 CB LYS A 4 -14.922 0.542 4.434 1.00 53.10 C ATOM 57 CG LYS A 4 -15.076 1.996 4.847 1.00 22.15 C ATOM 58 CD LYS A 4 -15.723 2.821 3.747 1.00 32.13 C ATOM 59 CE LYS A 4 -14.685 3.379 2.786 1.00 32.40 C ATOM 60 NZ LYS A 4 -14.614 2.587 1.526 1.00 0.13 N1+ ATOM 0 H LYS A 4 -15.379 -2.027 5.624 1.00 74.43 H new ATOM 0 HA LYS A 4 -13.109 -0.169 5.347 1.00 2.32 H new ATOM 0 HB2 LYS A 4 -14.385 0.497 3.486 1.00 53.10 H new ATOM 0 HB3 LYS A 4 -15.910 0.115 4.261 1.00 53.10 H new ATOM 0 HG2 LYS A 4 -15.680 2.056 5.752 1.00 22.15 H new ATOM 0 HG3 LYS A 4 -14.098 2.412 5.088 1.00 22.15 H new ATOM 0 HD2 LYS A 4 -16.434 2.204 3.198 1.00 32.13 H new ATOM 0 HD3 LYS A 4 -16.288 3.641 4.190 1.00 32.13 H new ATOM 0 HE2 LYS A 4 -14.928 4.415 2.551 1.00 32.40 H new ATOM 0 HE3 LYS A 4 -13.708 3.382 3.269 1.00 32.40 H new ATOM 0 HZ1 LYS A 4 -14.011 3.082 0.838 1.00 0.13 H new ATOM 0 HZ2 LYS A 4 -14.212 1.649 1.728 1.00 0.13 H new ATOM 0 HZ3 LYS A 4 -15.570 2.476 1.131 1.00 0.13 H new ATOM 74 N ALA A 5 -13.573 0.336 7.723 1.00 1.31 N ATOM 75 CA ALA A 5 -13.813 0.758 9.098 1.00 20.13 C ATOM 76 C ALA A 5 -13.675 2.270 9.240 1.00 72.10 C ATOM 77 O ALA A 5 -12.671 2.852 8.827 1.00 44.43 O ATOM 78 CB ALA A 5 -12.856 0.046 10.043 1.00 44.41 C ATOM 0 H ALA A 5 -12.588 0.225 7.482 1.00 1.31 H new ATOM 0 HA ALA A 5 -14.835 0.487 9.363 1.00 20.13 H new ATOM 0 HB1 ALA A 5 -13.046 0.370 11.066 1.00 44.41 H new ATOM 0 HB2 ALA A 5 -13.007 -1.031 9.970 1.00 44.41 H new ATOM 0 HB3 ALA A 5 -11.829 0.288 9.771 1.00 44.41 H new ATOM 84 N ILE A 6 -14.687 2.899 9.828 1.00 24.33 N ATOM 85 CA ILE A 6 -14.676 4.343 10.025 1.00 34.43 C ATOM 86 C ILE A 6 -14.413 4.697 11.485 1.00 71.15 C ATOM 87 O ILE A 6 -14.946 4.060 12.394 1.00 60.22 O ATOM 88 CB ILE A 6 -16.007 4.981 9.586 1.00 15.43 C ATOM 89 CG1 ILE A 6 -16.117 4.984 8.060 1.00 2.31 C ATOM 90 CG2 ILE A 6 -16.123 6.395 10.134 1.00 3.22 C ATOM 91 CD1 ILE A 6 -16.649 3.688 7.489 1.00 51.13 C ATOM 0 H ILE A 6 -15.524 2.432 10.176 1.00 24.33 H new ATOM 0 HA ILE A 6 -13.871 4.740 9.407 1.00 34.43 H new ATOM 0 HB ILE A 6 -16.828 4.388 9.989 1.00 15.43 H new ATOM 0 HG12 ILE A 6 -16.769 5.802 7.753 1.00 2.31 H new ATOM 0 HG13 ILE A 6 -15.134 5.183 7.634 1.00 2.31 H new ATOM 0 HG21 ILE A 6 -17.069 6.832 9.815 1.00 3.22 H new ATOM 0 HG22 ILE A 6 -16.085 6.367 11.223 1.00 3.22 H new ATOM 0 HG23 ILE A 6 -15.298 7.000 9.757 1.00 3.22 H new ATOM 0 HD11 ILE A 6 -16.700 3.763 6.403 1.00 51.13 H new ATOM 0 HD12 ILE A 6 -15.985 2.869 7.766 1.00 51.13 H new ATOM 0 HD13 ILE A 6 -17.646 3.497 7.887 1.00 51.13 H new ATOM 103 N ILE A 7 -13.590 5.717 11.702 1.00 50.01 N ATOM 104 CA ILE A 7 -13.259 6.158 13.052 1.00 1.52 C ATOM 105 C ILE A 7 -13.566 7.640 13.237 1.00 63.33 C ATOM 106 O ILE A 7 -13.430 8.433 12.306 1.00 42.53 O ATOM 107 CB ILE A 7 -11.775 5.907 13.377 1.00 44.14 C ATOM 108 CG1 ILE A 7 -10.935 5.954 12.100 1.00 11.24 C ATOM 109 CG2 ILE A 7 -11.606 4.568 14.080 1.00 33.25 C ATOM 110 CD1 ILE A 7 -9.498 6.366 12.336 1.00 73.35 C ATOM 0 H ILE A 7 -13.140 6.254 10.961 1.00 50.01 H new ATOM 0 HA ILE A 7 -13.876 5.574 13.735 1.00 1.52 H new ATOM 0 HB ILE A 7 -11.427 6.694 14.047 1.00 44.14 H new ATOM 0 HG12 ILE A 7 -10.950 4.971 11.629 1.00 11.24 H new ATOM 0 HG13 ILE A 7 -11.394 6.651 11.399 1.00 11.24 H new ATOM 0 HG21 ILE A 7 -10.552 4.405 14.303 1.00 33.25 H new ATOM 0 HG22 ILE A 7 -12.177 4.570 15.008 1.00 33.25 H new ATOM 0 HG23 ILE A 7 -11.968 3.769 13.433 1.00 33.25 H new ATOM 0 HD11 ILE A 7 -8.962 6.378 11.387 1.00 73.35 H new ATOM 0 HD12 ILE A 7 -9.473 7.362 12.779 1.00 73.35 H new ATOM 0 HD13 ILE A 7 -9.022 5.656 13.013 1.00 73.35 H new ATOM 122 N ASN A 8 -13.978 8.006 14.446 1.00 53.54 N ATOM 123 CA ASN A 8 -14.303 9.394 14.754 1.00 30.01 C ATOM 124 C ASN A 8 -14.060 9.695 16.231 1.00 23.03 C ATOM 125 O ASN A 8 -14.292 8.849 17.094 1.00 71.10 O ATOM 126 CB ASN A 8 -15.760 9.691 14.395 1.00 42.13 C ATOM 127 CG ASN A 8 -15.965 9.864 12.903 1.00 20.43 C ATOM 128 OD1 ASN A 8 -15.373 10.747 12.282 1.00 31.30 O ATOM 129 ND2 ASN A 8 -16.806 9.018 12.319 1.00 21.14 N ATOM 0 H ASN A 8 -14.095 7.362 15.228 1.00 53.54 H new ATOM 0 HA ASN A 8 -13.652 10.034 14.159 1.00 30.01 H new ATOM 0 HB2 ASN A 8 -16.392 8.879 14.754 1.00 42.13 H new ATOM 0 HB3 ASN A 8 -16.081 10.596 14.910 1.00 42.13 H new ATOM 0 HD21 ASN A 8 -16.983 9.085 11.317 1.00 21.14 H new ATOM 0 HD22 ASN A 8 -17.275 8.301 12.873 1.00 21.14 H new ATOM 136 N GLY A 9 -13.591 10.907 16.512 1.00 44.13 N ATOM 137 CA GLY A 9 -13.324 11.298 17.884 1.00 24.53 C ATOM 138 C GLY A 9 -13.957 12.628 18.241 1.00 72.14 C ATOM 139 O GLY A 9 -14.699 13.206 17.446 1.00 32.05 O ATOM 0 H GLY A 9 -13.391 11.624 15.815 1.00 44.13 H new ATOM 0 HA2 GLY A 9 -13.700 10.528 18.558 1.00 24.53 H new ATOM 0 HA3 GLY A 9 -12.247 11.359 18.038 1.00 24.53 H new ATOM 143 N LYS A 10 -13.667 13.116 19.442 1.00 72.13 N ATOM 144 CA LYS A 10 -14.213 14.387 19.905 1.00 72.05 C ATOM 145 C LYS A 10 -13.975 15.487 18.876 1.00 63.11 C ATOM 146 O LYS A 10 -14.903 16.193 18.479 1.00 65.33 O ATOM 147 CB LYS A 10 -13.582 14.779 21.243 1.00 32.44 C ATOM 148 CG LYS A 10 -14.000 13.886 22.397 1.00 32.32 C ATOM 149 CD LYS A 10 -13.316 14.292 23.693 1.00 62.24 C ATOM 150 CE LYS A 10 -13.952 15.535 24.293 1.00 15.44 C ATOM 151 NZ LYS A 10 -13.375 15.866 25.625 1.00 31.41 N1+ ATOM 0 H LYS A 10 -13.056 12.650 20.113 1.00 72.13 H new ATOM 0 HA LYS A 10 -15.288 14.266 20.039 1.00 72.05 H new ATOM 0 HB2 LYS A 10 -12.497 14.749 21.146 1.00 32.44 H new ATOM 0 HB3 LYS A 10 -13.853 15.809 21.475 1.00 32.44 H new ATOM 0 HG2 LYS A 10 -15.081 13.936 22.524 1.00 32.32 H new ATOM 0 HG3 LYS A 10 -13.754 12.850 22.164 1.00 32.32 H new ATOM 0 HD2 LYS A 10 -13.373 13.471 24.408 1.00 62.24 H new ATOM 0 HD3 LYS A 10 -12.259 14.478 23.505 1.00 62.24 H new ATOM 0 HE2 LYS A 10 -13.810 16.378 23.616 1.00 15.44 H new ATOM 0 HE3 LYS A 10 -15.027 15.382 24.391 1.00 15.44 H new ATOM 0 HZ1 LYS A 10 -13.835 16.720 26.000 1.00 31.41 H new ATOM 0 HZ2 LYS A 10 -13.532 15.072 26.278 1.00 31.41 H new ATOM 0 HZ3 LYS A 10 -12.354 16.037 25.528 1.00 31.41 H new ATOM 165 N THR A 11 -12.725 15.629 18.445 1.00 52.24 N ATOM 166 CA THR A 11 -12.365 16.643 17.463 1.00 53.11 C ATOM 167 C THR A 11 -11.345 16.106 16.466 1.00 63.12 C ATOM 168 O THR A 11 -10.553 16.863 15.903 1.00 32.44 O ATOM 169 CB THR A 11 -11.791 17.902 18.139 1.00 23.21 C ATOM 170 OG1 THR A 11 -12.341 18.046 19.454 1.00 41.44 O ATOM 171 CG2 THR A 11 -12.097 19.146 17.318 1.00 21.24 C ATOM 0 H THR A 11 -11.945 15.053 18.762 1.00 52.24 H new ATOM 0 HA THR A 11 -13.280 16.909 16.934 1.00 53.11 H new ATOM 0 HB THR A 11 -10.709 17.788 18.208 1.00 23.21 H new ATOM 0 HG1 THR A 11 -11.970 18.848 19.878 1.00 41.44 H new ATOM 0 HG21 THR A 11 -11.681 20.022 17.816 1.00 21.24 H new ATOM 0 HG22 THR A 11 -11.653 19.047 16.328 1.00 21.24 H new ATOM 0 HG23 THR A 11 -13.177 19.262 17.221 1.00 21.24 H new ATOM 179 N LEU A 12 -11.369 14.796 16.250 1.00 13.13 N ATOM 180 CA LEU A 12 -10.446 14.156 15.319 1.00 70.51 C ATOM 181 C LEU A 12 -11.202 13.343 14.274 1.00 2.31 C ATOM 182 O LEU A 12 -12.125 12.596 14.601 1.00 72.25 O ATOM 183 CB LEU A 12 -9.471 13.252 16.077 1.00 31.31 C ATOM 184 CG LEU A 12 -9.982 11.852 16.419 1.00 44.23 C ATOM 185 CD1 LEU A 12 -9.631 10.871 15.312 1.00 31.23 C ATOM 186 CD2 LEU A 12 -9.407 11.386 17.749 1.00 45.32 C ATOM 0 H LEU A 12 -12.018 14.155 16.707 1.00 13.13 H new ATOM 0 HA LEU A 12 -9.885 14.938 14.808 1.00 70.51 H new ATOM 0 HB2 LEU A 12 -8.563 13.150 15.482 1.00 31.31 H new ATOM 0 HB3 LEU A 12 -9.190 13.751 17.004 1.00 31.31 H new ATOM 0 HG LEU A 12 -11.068 11.893 16.509 1.00 44.23 H new ATOM 0 HD11 LEU A 12 -10.003 9.880 15.573 1.00 31.23 H new ATOM 0 HD12 LEU A 12 -10.090 11.197 14.378 1.00 31.23 H new ATOM 0 HD13 LEU A 12 -8.549 10.832 15.190 1.00 31.23 H new ATOM 0 HD21 LEU A 12 -9.781 10.388 17.977 1.00 45.32 H new ATOM 0 HD22 LEU A 12 -8.319 11.360 17.686 1.00 45.32 H new ATOM 0 HD23 LEU A 12 -9.709 12.076 18.537 1.00 45.32 H new ATOM 198 N LYS A 13 -10.804 13.492 13.015 1.00 52.41 N ATOM 199 CA LYS A 13 -11.441 12.770 11.920 1.00 33.25 C ATOM 200 C LYS A 13 -10.881 11.356 11.802 1.00 62.21 C ATOM 201 O LYS A 13 -9.876 11.022 12.428 1.00 61.54 O ATOM 202 CB LYS A 13 -11.241 13.521 10.602 1.00 15.33 C ATOM 203 CG LYS A 13 -12.274 14.608 10.359 1.00 21.25 C ATOM 204 CD LYS A 13 -11.858 15.924 10.994 1.00 30.31 C ATOM 205 CE LYS A 13 -11.015 16.760 10.045 1.00 3.24 C ATOM 206 NZ LYS A 13 -10.037 17.613 10.776 1.00 44.42 N1+ ATOM 0 H LYS A 13 -10.043 14.107 12.728 1.00 52.41 H new ATOM 0 HA LYS A 13 -12.508 12.703 12.134 1.00 33.25 H new ATOM 0 HB2 LYS A 13 -10.247 13.968 10.595 1.00 15.33 H new ATOM 0 HB3 LYS A 13 -11.275 12.808 9.778 1.00 15.33 H new ATOM 0 HG2 LYS A 13 -12.411 14.748 9.287 1.00 21.25 H new ATOM 0 HG3 LYS A 13 -13.236 14.295 10.765 1.00 21.25 H new ATOM 0 HD2 LYS A 13 -12.746 16.486 11.284 1.00 30.31 H new ATOM 0 HD3 LYS A 13 -11.294 15.727 11.906 1.00 30.31 H new ATOM 0 HE2 LYS A 13 -10.481 16.103 9.358 1.00 3.24 H new ATOM 0 HE3 LYS A 13 -11.667 17.391 9.441 1.00 3.24 H new ATOM 0 HZ1 LYS A 13 -9.482 18.167 10.093 1.00 44.42 H new ATOM 0 HZ2 LYS A 13 -10.547 18.258 11.413 1.00 44.42 H new ATOM 0 HZ3 LYS A 13 -9.399 17.010 11.333 1.00 44.42 H new ATOM 220 N GLY A 14 -11.538 10.529 10.994 1.00 52.12 N ATOM 221 CA GLY A 14 -11.089 9.161 10.807 1.00 23.22 C ATOM 222 C GLY A 14 -11.861 8.441 9.720 1.00 2.14 C ATOM 223 O GLY A 14 -13.091 8.470 9.700 1.00 65.40 O ATOM 0 H GLY A 14 -12.373 10.782 10.466 1.00 52.12 H new ATOM 0 HA2 GLY A 14 -10.028 9.161 10.556 1.00 23.22 H new ATOM 0 HA3 GLY A 14 -11.194 8.616 11.745 1.00 23.22 H new ATOM 227 N GLU A 15 -11.137 7.795 8.812 1.00 14.50 N ATOM 228 CA GLU A 15 -11.762 7.067 7.714 1.00 63.23 C ATOM 229 C GLU A 15 -10.717 6.317 6.892 1.00 22.40 C ATOM 230 O GLU A 15 -9.862 6.927 6.248 1.00 63.53 O ATOM 231 CB GLU A 15 -12.542 8.028 6.813 1.00 32.43 C ATOM 232 CG GLU A 15 -13.193 7.350 5.620 1.00 62.44 C ATOM 233 CD GLU A 15 -13.792 8.340 4.641 1.00 41.31 C ATOM 234 OE1 GLU A 15 -14.620 9.172 5.070 1.00 71.35 O ATOM 235 OE2 GLU A 15 -13.433 8.286 3.446 1.00 20.14 O1- ATOM 0 H GLU A 15 -10.118 7.761 8.815 1.00 14.50 H new ATOM 0 HA GLU A 15 -12.452 6.340 8.142 1.00 63.23 H new ATOM 0 HB2 GLU A 15 -13.313 8.522 7.404 1.00 32.43 H new ATOM 0 HB3 GLU A 15 -11.867 8.805 6.455 1.00 32.43 H new ATOM 0 HG2 GLU A 15 -12.452 6.739 5.105 1.00 62.44 H new ATOM 0 HG3 GLU A 15 -13.973 6.675 5.972 1.00 62.44 H new ATOM 242 N THR A 16 -10.791 4.991 6.920 1.00 22.52 N ATOM 243 CA THR A 16 -9.852 4.157 6.181 1.00 32.40 C ATOM 244 C THR A 16 -10.415 2.758 5.958 1.00 52.24 C ATOM 245 O THR A 16 -11.264 2.290 6.718 1.00 23.52 O ATOM 246 CB THR A 16 -8.503 4.044 6.915 1.00 13.15 C ATOM 247 OG1 THR A 16 -8.198 5.279 7.573 1.00 11.32 O ATOM 248 CG2 THR A 16 -7.386 3.693 5.944 1.00 11.44 C ATOM 0 H THR A 16 -11.492 4.471 7.447 1.00 22.52 H new ATOM 0 HA THR A 16 -9.693 4.639 5.216 1.00 32.40 H new ATOM 0 HB THR A 16 -8.583 3.248 7.655 1.00 13.15 H new ATOM 0 HG1 THR A 16 -8.434 6.029 6.987 1.00 11.32 H new ATOM 0 HG21 THR A 16 -6.443 3.619 6.486 1.00 11.44 H new ATOM 0 HG22 THR A 16 -7.606 2.738 5.466 1.00 11.44 H new ATOM 0 HG23 THR A 16 -7.307 4.470 5.184 1.00 11.44 H new ATOM 256 N THR A 17 -9.937 2.092 4.912 1.00 11.23 N ATOM 257 CA THR A 17 -10.394 0.746 4.588 1.00 14.12 C ATOM 258 C THR A 17 -9.322 -0.289 4.910 1.00 70.32 C ATOM 259 O THR A 17 -8.151 0.047 5.085 1.00 33.44 O ATOM 260 CB THR A 17 -10.780 0.625 3.103 1.00 71.03 C ATOM 261 OG1 THR A 17 -9.604 0.656 2.287 1.00 44.12 O ATOM 262 CG2 THR A 17 -11.716 1.752 2.693 1.00 3.43 C ATOM 0 H THR A 17 -9.233 2.463 4.274 1.00 11.23 H new ATOM 0 HA THR A 17 -11.276 0.555 5.200 1.00 14.12 H new ATOM 0 HB THR A 17 -11.296 -0.325 2.961 1.00 71.03 H new ATOM 0 HG1 THR A 17 -9.858 0.577 1.344 1.00 44.12 H new ATOM 0 HG21 THR A 17 -11.975 1.645 1.640 1.00 3.43 H new ATOM 0 HG22 THR A 17 -12.623 1.709 3.296 1.00 3.43 H new ATOM 0 HG23 THR A 17 -11.222 2.711 2.850 1.00 3.43 H new ATOM 270 N THR A 18 -9.730 -1.552 4.985 1.00 13.41 N ATOM 271 CA THR A 18 -8.805 -2.638 5.286 1.00 41.41 C ATOM 272 C THR A 18 -9.451 -3.995 5.038 1.00 32.04 C ATOM 273 O THR A 18 -10.545 -4.271 5.530 1.00 23.54 O ATOM 274 CB THR A 18 -8.317 -2.572 6.745 1.00 61.12 C ATOM 275 OG1 THR A 18 -7.506 -3.715 7.042 1.00 4.23 O ATOM 276 CG2 THR A 18 -9.494 -2.515 7.707 1.00 2.15 C ATOM 0 H THR A 18 -10.695 -1.848 4.841 1.00 13.41 H new ATOM 0 HA THR A 18 -7.951 -2.519 4.620 1.00 41.41 H new ATOM 0 HB THR A 18 -7.725 -1.665 6.867 1.00 61.12 H new ATOM 0 HG1 THR A 18 -7.198 -3.665 7.971 1.00 4.23 H new ATOM 0 HG21 THR A 18 -9.125 -2.469 8.731 1.00 2.15 H new ATOM 0 HG22 THR A 18 -10.093 -1.629 7.497 1.00 2.15 H new ATOM 0 HG23 THR A 18 -10.109 -3.406 7.583 1.00 2.15 H new ATOM 284 N GLU A 19 -8.768 -4.841 4.274 1.00 1.30 N ATOM 285 CA GLU A 19 -9.277 -6.171 3.962 1.00 15.24 C ATOM 286 C GLU A 19 -9.195 -7.085 5.182 1.00 21.24 C ATOM 287 O GLU A 19 -8.178 -7.126 5.873 1.00 40.14 O ATOM 288 CB GLU A 19 -8.492 -6.783 2.799 1.00 74.51 C ATOM 289 CG GLU A 19 -6.994 -6.848 3.043 1.00 54.53 C ATOM 290 CD GLU A 19 -6.537 -8.216 3.511 1.00 32.41 C ATOM 291 OE1 GLU A 19 -7.105 -9.223 3.039 1.00 43.23 O ATOM 292 OE2 GLU A 19 -5.614 -8.279 4.349 1.00 72.43 O1- ATOM 0 H GLU A 19 -7.860 -4.629 3.860 1.00 1.30 H new ATOM 0 HA GLU A 19 -10.323 -6.073 3.672 1.00 15.24 H new ATOM 0 HB2 GLU A 19 -8.865 -7.790 2.610 1.00 74.51 H new ATOM 0 HB3 GLU A 19 -8.680 -6.199 1.898 1.00 74.51 H new ATOM 0 HG2 GLU A 19 -6.469 -6.589 2.124 1.00 54.53 H new ATOM 0 HG3 GLU A 19 -6.719 -6.102 3.789 1.00 54.53 H new ATOM 299 N ALA A 20 -10.275 -7.816 5.439 1.00 5.32 N ATOM 300 CA ALA A 20 -10.326 -8.730 6.574 1.00 41.31 C ATOM 301 C ALA A 20 -10.811 -10.111 6.146 1.00 71.33 C ATOM 302 O ALA A 20 -11.394 -10.269 5.073 1.00 30.03 O ATOM 303 CB ALA A 20 -11.225 -8.167 7.665 1.00 53.42 C ATOM 0 H ALA A 20 -11.126 -7.793 4.877 1.00 5.32 H new ATOM 0 HA ALA A 20 -9.316 -8.835 6.969 1.00 41.31 H new ATOM 0 HB1 ALA A 20 -11.254 -8.860 8.506 1.00 53.42 H new ATOM 0 HB2 ALA A 20 -10.833 -7.206 7.999 1.00 53.42 H new ATOM 0 HB3 ALA A 20 -12.233 -8.031 7.272 1.00 53.42 H new ATOM 309 N VAL A 21 -10.566 -11.107 6.990 1.00 31.14 N ATOM 310 CA VAL A 21 -10.979 -12.475 6.698 1.00 60.33 C ATOM 311 C VAL A 21 -12.170 -12.885 7.557 1.00 54.12 C ATOM 312 O VAL A 21 -13.119 -13.500 7.069 1.00 12.20 O ATOM 313 CB VAL A 21 -9.827 -13.471 6.930 1.00 14.21 C ATOM 314 CG1 VAL A 21 -10.294 -14.896 6.677 1.00 72.30 C ATOM 315 CG2 VAL A 21 -8.639 -13.125 6.046 1.00 75.05 C ATOM 0 H VAL A 21 -10.084 -10.993 7.882 1.00 31.14 H new ATOM 0 HA VAL A 21 -11.266 -12.501 5.647 1.00 60.33 H new ATOM 0 HB VAL A 21 -9.510 -13.398 7.970 1.00 14.21 H new ATOM 0 HG11 VAL A 21 -9.467 -15.585 6.846 1.00 72.30 H new ATOM 0 HG12 VAL A 21 -11.112 -15.137 7.356 1.00 72.30 H new ATOM 0 HG13 VAL A 21 -10.639 -14.988 5.647 1.00 72.30 H new ATOM 0 HG21 VAL A 21 -7.834 -13.838 6.223 1.00 75.05 H new ATOM 0 HG22 VAL A 21 -8.940 -13.169 4.999 1.00 75.05 H new ATOM 0 HG23 VAL A 21 -8.291 -12.119 6.282 1.00 75.05 H new ATOM 325 N ASP A 22 -12.115 -12.539 8.838 1.00 21.41 N ATOM 326 CA ASP A 22 -13.191 -12.869 9.766 1.00 53.34 C ATOM 327 C ASP A 22 -13.498 -11.690 10.684 1.00 72.14 C ATOM 328 O ASP A 22 -12.878 -10.632 10.580 1.00 22.13 O ATOM 329 CB ASP A 22 -12.815 -14.095 10.601 1.00 33.12 C ATOM 330 CG ASP A 22 -12.643 -15.341 9.754 1.00 22.14 C ATOM 331 OD1 ASP A 22 -11.575 -15.982 9.850 1.00 55.43 O ATOM 332 OD2 ASP A 22 -13.577 -15.675 8.995 1.00 23.42 O1- ATOM 0 H ASP A 22 -11.337 -12.030 9.258 1.00 21.41 H new ATOM 0 HA ASP A 22 -14.084 -13.095 9.183 1.00 53.34 H new ATOM 0 HB2 ASP A 22 -11.889 -13.894 11.139 1.00 33.12 H new ATOM 0 HB3 ASP A 22 -13.587 -14.272 11.350 1.00 33.12 H new ATOM 337 N ALA A 23 -14.461 -11.878 11.580 1.00 70.44 N ATOM 338 CA ALA A 23 -14.850 -10.830 12.514 1.00 33.23 C ATOM 339 C ALA A 23 -13.724 -10.525 13.497 1.00 61.22 C ATOM 340 O ALA A 23 -13.674 -9.443 14.081 1.00 2.11 O ATOM 341 CB ALA A 23 -16.112 -11.234 13.264 1.00 15.02 C ATOM 0 H ALA A 23 -14.986 -12.747 11.678 1.00 70.44 H new ATOM 0 HA ALA A 23 -15.053 -9.925 11.942 1.00 33.23 H new ATOM 0 HB1 ALA A 23 -16.392 -10.442 13.959 1.00 15.02 H new ATOM 0 HB2 ALA A 23 -16.922 -11.396 12.553 1.00 15.02 H new ATOM 0 HB3 ALA A 23 -15.927 -12.154 13.818 1.00 15.02 H new ATOM 347 N ALA A 24 -12.823 -11.486 13.675 1.00 11.33 N ATOM 348 CA ALA A 24 -11.697 -11.319 14.585 1.00 2.34 C ATOM 349 C ALA A 24 -10.523 -10.640 13.888 1.00 25.32 C ATOM 350 O ALA A 24 -9.782 -9.872 14.501 1.00 1.02 O ATOM 351 CB ALA A 24 -11.271 -12.665 15.151 1.00 14.44 C ATOM 0 H ALA A 24 -12.851 -12.389 13.201 1.00 11.33 H new ATOM 0 HA ALA A 24 -12.018 -10.678 15.406 1.00 2.34 H new ATOM 0 HB1 ALA A 24 -10.429 -12.525 15.829 1.00 14.44 H new ATOM 0 HB2 ALA A 24 -12.104 -13.111 15.694 1.00 14.44 H new ATOM 0 HB3 ALA A 24 -10.974 -13.325 14.336 1.00 14.44 H new ATOM 357 N THR A 25 -10.357 -10.931 12.601 1.00 32.31 N ATOM 358 CA THR A 25 -9.272 -10.351 11.820 1.00 43.24 C ATOM 359 C THR A 25 -9.225 -8.837 11.985 1.00 13.41 C ATOM 360 O THR A 25 -8.153 -8.255 12.157 1.00 73.23 O ATOM 361 CB THR A 25 -9.414 -10.689 10.323 1.00 31.24 C ATOM 362 OG1 THR A 25 -9.361 -12.107 10.134 1.00 53.14 O ATOM 363 CG2 THR A 25 -8.314 -10.022 9.512 1.00 62.42 C ATOM 0 H THR A 25 -10.961 -11.565 12.078 1.00 32.31 H new ATOM 0 HA THR A 25 -8.345 -10.784 12.196 1.00 43.24 H new ATOM 0 HB THR A 25 -10.377 -10.313 9.977 1.00 31.24 H new ATOM 0 HG1 THR A 25 -8.523 -12.346 9.686 1.00 53.14 H new ATOM 0 HG21 THR A 25 -8.434 -10.275 8.459 1.00 62.42 H new ATOM 0 HG22 THR A 25 -8.376 -8.941 9.635 1.00 62.42 H new ATOM 0 HG23 THR A 25 -7.342 -10.372 9.860 1.00 62.42 H new ATOM 371 N ALA A 26 -10.392 -8.203 11.931 1.00 63.14 N ATOM 372 CA ALA A 26 -10.482 -6.756 12.077 1.00 13.33 C ATOM 373 C ALA A 26 -10.271 -6.336 13.529 1.00 72.14 C ATOM 374 O ALA A 26 -9.842 -5.217 13.803 1.00 44.40 O ATOM 375 CB ALA A 26 -11.829 -6.258 11.573 1.00 71.03 C ATOM 0 H ALA A 26 -11.288 -8.669 11.787 1.00 63.14 H new ATOM 0 HA ALA A 26 -9.692 -6.305 11.477 1.00 13.33 H new ATOM 0 HB1 ALA A 26 -11.883 -5.175 11.688 1.00 71.03 H new ATOM 0 HB2 ALA A 26 -11.942 -6.517 10.520 1.00 71.03 H new ATOM 0 HB3 ALA A 26 -12.628 -6.724 12.149 1.00 71.03 H new ATOM 381 N GLU A 27 -10.576 -7.242 14.452 1.00 12.13 N ATOM 382 CA GLU A 27 -10.420 -6.964 15.875 1.00 20.51 C ATOM 383 C GLU A 27 -8.961 -7.095 16.298 1.00 41.13 C ATOM 384 O GLU A 27 -8.496 -6.391 17.195 1.00 13.20 O ATOM 385 CB GLU A 27 -11.290 -7.914 16.701 1.00 71.14 C ATOM 386 CG GLU A 27 -10.920 -7.953 18.174 1.00 52.10 C ATOM 387 CD GLU A 27 -11.935 -8.706 19.011 1.00 61.20 C ATOM 388 OE1 GLU A 27 -12.251 -8.236 20.125 1.00 65.13 O ATOM 389 OE2 GLU A 27 -12.413 -9.765 18.554 1.00 64.23 O1- ATOM 0 H GLU A 27 -10.932 -8.174 14.240 1.00 12.13 H new ATOM 0 HA GLU A 27 -10.742 -5.938 16.056 1.00 20.51 H new ATOM 0 HB2 GLU A 27 -12.333 -7.614 16.605 1.00 71.14 H new ATOM 0 HB3 GLU A 27 -11.209 -8.919 16.288 1.00 71.14 H new ATOM 0 HG2 GLU A 27 -9.942 -8.422 18.287 1.00 52.10 H new ATOM 0 HG3 GLU A 27 -10.830 -6.934 18.549 1.00 52.10 H new ATOM 396 N LYS A 28 -8.241 -8.003 15.646 1.00 13.41 N ATOM 397 CA LYS A 28 -6.834 -8.228 15.953 1.00 75.42 C ATOM 398 C LYS A 28 -5.963 -7.128 15.353 1.00 11.53 C ATOM 399 O LYS A 28 -4.894 -6.814 15.876 1.00 51.34 O ATOM 400 CB LYS A 28 -6.387 -9.592 15.423 1.00 40.34 C ATOM 401 CG LYS A 28 -6.668 -10.737 16.380 1.00 71.24 C ATOM 402 CD LYS A 28 -5.575 -10.870 17.428 1.00 62.53 C ATOM 403 CE LYS A 28 -4.352 -11.583 16.870 1.00 52.04 C ATOM 404 NZ LYS A 28 -3.110 -11.203 17.598 1.00 2.51 N1+ ATOM 0 H LYS A 28 -8.610 -8.595 14.902 1.00 13.41 H new ATOM 0 HA LYS A 28 -6.717 -8.209 17.037 1.00 75.42 H new ATOM 0 HB2 LYS A 28 -6.891 -9.788 14.477 1.00 40.34 H new ATOM 0 HB3 LYS A 28 -5.318 -9.559 15.213 1.00 40.34 H new ATOM 0 HG2 LYS A 28 -7.627 -10.574 16.872 1.00 71.24 H new ATOM 0 HG3 LYS A 28 -6.751 -11.668 15.820 1.00 71.24 H new ATOM 0 HD2 LYS A 28 -5.289 -9.881 17.785 1.00 62.53 H new ATOM 0 HD3 LYS A 28 -5.958 -11.421 18.287 1.00 62.53 H new ATOM 0 HE2 LYS A 28 -4.497 -12.661 16.938 1.00 52.04 H new ATOM 0 HE3 LYS A 28 -4.242 -11.342 15.813 1.00 52.04 H new ATOM 0 HZ1 LYS A 28 -2.299 -11.709 17.189 1.00 2.51 H new ATOM 0 HZ2 LYS A 28 -2.957 -10.178 17.512 1.00 2.51 H new ATOM 0 HZ3 LYS A 28 -3.205 -11.456 18.602 1.00 2.51 H new ATOM 418 N VAL A 29 -6.429 -6.545 14.253 1.00 20.31 N ATOM 419 CA VAL A 29 -5.695 -5.478 13.584 1.00 31.12 C ATOM 420 C VAL A 29 -6.013 -4.120 14.200 1.00 21.11 C ATOM 421 O VAL A 29 -5.206 -3.194 14.137 1.00 45.34 O ATOM 422 CB VAL A 29 -6.018 -5.433 12.078 1.00 31.52 C ATOM 423 CG1 VAL A 29 -7.432 -4.923 11.849 1.00 21.12 C ATOM 424 CG2 VAL A 29 -5.005 -4.570 11.342 1.00 22.55 C ATOM 0 H VAL A 29 -7.312 -6.794 13.806 1.00 20.31 H new ATOM 0 HA VAL A 29 -4.635 -5.694 13.716 1.00 31.12 H new ATOM 0 HB VAL A 29 -5.955 -6.446 11.681 1.00 31.52 H new ATOM 0 HG11 VAL A 29 -7.641 -4.898 10.780 1.00 21.12 H new ATOM 0 HG12 VAL A 29 -8.142 -5.586 12.343 1.00 21.12 H new ATOM 0 HG13 VAL A 29 -7.527 -3.918 12.261 1.00 21.12 H new ATOM 0 HG21 VAL A 29 -5.248 -4.549 10.280 1.00 22.55 H new ATOM 0 HG22 VAL A 29 -5.033 -3.556 11.741 1.00 22.55 H new ATOM 0 HG23 VAL A 29 -4.006 -4.985 11.478 1.00 22.55 H new ATOM 434 N PHE A 30 -7.194 -4.011 14.798 1.00 40.52 N ATOM 435 CA PHE A 30 -7.621 -2.766 15.427 1.00 51.54 C ATOM 436 C PHE A 30 -6.853 -2.521 16.723 1.00 75.41 C ATOM 437 O PHE A 30 -6.370 -1.417 16.972 1.00 44.42 O ATOM 438 CB PHE A 30 -9.123 -2.801 15.711 1.00 13.42 C ATOM 439 CG PHE A 30 -9.926 -1.914 14.802 1.00 71.25 C ATOM 440 CD1 PHE A 30 -9.631 -0.565 14.693 1.00 40.22 C ATOM 441 CD2 PHE A 30 -10.975 -2.430 14.058 1.00 12.40 C ATOM 442 CE1 PHE A 30 -10.368 0.255 13.858 1.00 13.41 C ATOM 443 CE2 PHE A 30 -11.714 -1.616 13.221 1.00 65.12 C ATOM 444 CZ PHE A 30 -11.411 -0.272 13.121 1.00 53.43 C ATOM 0 H PHE A 30 -7.873 -4.770 14.861 1.00 40.52 H new ATOM 0 HA PHE A 30 -7.408 -1.949 14.738 1.00 51.54 H new ATOM 0 HB2 PHE A 30 -9.479 -3.826 15.613 1.00 13.42 H new ATOM 0 HB3 PHE A 30 -9.296 -2.501 16.744 1.00 13.42 H new ATOM 0 HD1 PHE A 30 -8.816 -0.149 15.267 1.00 40.22 H new ATOM 0 HD2 PHE A 30 -11.218 -3.480 14.133 1.00 12.40 H new ATOM 0 HE1 PHE A 30 -10.129 1.305 13.782 1.00 13.41 H new ATOM 0 HE2 PHE A 30 -12.528 -2.030 12.645 1.00 65.12 H new ATOM 0 HZ PHE A 30 -11.988 0.366 12.468 1.00 53.43 H new ATOM 454 N LYS A 31 -6.745 -3.559 17.546 1.00 50.12 N ATOM 455 CA LYS A 31 -6.036 -3.460 18.815 1.00 43.21 C ATOM 456 C LYS A 31 -4.632 -2.898 18.612 1.00 22.14 C ATOM 457 O LYS A 31 -4.138 -2.129 19.436 1.00 12.10 O ATOM 458 CB LYS A 31 -5.955 -4.833 19.487 1.00 74.23 C ATOM 459 CG LYS A 31 -5.504 -5.942 18.552 1.00 72.11 C ATOM 460 CD LYS A 31 -5.009 -7.153 19.324 1.00 23.52 C ATOM 461 CE LYS A 31 -6.129 -7.804 20.119 1.00 2.31 C ATOM 462 NZ LYS A 31 -5.793 -9.201 20.510 1.00 3.21 N1+ ATOM 0 H LYS A 31 -7.141 -4.480 17.356 1.00 50.12 H new ATOM 0 HA LYS A 31 -6.591 -2.779 19.460 1.00 43.21 H new ATOM 0 HB2 LYS A 31 -5.265 -4.776 20.329 1.00 74.23 H new ATOM 0 HB3 LYS A 31 -6.934 -5.088 19.894 1.00 74.23 H new ATOM 0 HG2 LYS A 31 -6.332 -6.234 17.906 1.00 72.11 H new ATOM 0 HG3 LYS A 31 -4.709 -5.572 17.904 1.00 72.11 H new ATOM 0 HD2 LYS A 31 -4.584 -7.879 18.631 1.00 23.52 H new ATOM 0 HD3 LYS A 31 -4.209 -6.852 20.000 1.00 23.52 H new ATOM 0 HE2 LYS A 31 -6.329 -7.215 21.014 1.00 2.31 H new ATOM 0 HE3 LYS A 31 -7.043 -7.803 19.526 1.00 2.31 H new ATOM 0 HZ1 LYS A 31 -6.627 -9.809 20.378 1.00 3.21 H new ATOM 0 HZ2 LYS A 31 -5.013 -9.549 19.917 1.00 3.21 H new ATOM 0 HZ3 LYS A 31 -5.504 -9.222 21.509 1.00 3.21 H new ATOM 476 N GLN A 32 -3.998 -3.287 17.511 1.00 74.44 N ATOM 477 CA GLN A 32 -2.651 -2.821 17.202 1.00 71.41 C ATOM 478 C GLN A 32 -2.673 -1.371 16.728 1.00 34.53 C ATOM 479 O GLN A 32 -1.696 -0.639 16.893 1.00 74.42 O ATOM 480 CB GLN A 32 -2.015 -3.710 16.132 1.00 63.33 C ATOM 481 CG GLN A 32 -0.507 -3.547 16.025 1.00 50.55 C ATOM 482 CD GLN A 32 0.175 -4.783 15.471 1.00 32.25 C ATOM 483 OE1 GLN A 32 0.554 -5.685 16.218 1.00 41.13 O ATOM 484 NE2 GLN A 32 0.335 -4.830 14.153 1.00 41.40 N ATOM 0 H GLN A 32 -4.394 -3.923 16.819 1.00 74.44 H new ATOM 0 HA GLN A 32 -2.055 -2.878 18.113 1.00 71.41 H new ATOM 0 HB2 GLN A 32 -2.245 -4.752 16.353 1.00 63.33 H new ATOM 0 HB3 GLN A 32 -2.466 -3.482 15.166 1.00 63.33 H new ATOM 0 HG2 GLN A 32 -0.282 -2.694 15.384 1.00 50.55 H new ATOM 0 HG3 GLN A 32 -0.099 -3.322 17.010 1.00 50.55 H new ATOM 0 HE21 GLN A 32 0.005 -4.060 13.571 1.00 41.40 H new ATOM 0 HE22 GLN A 32 0.787 -5.637 13.723 1.00 41.40 H new ATOM 493 N TYR A 33 -3.791 -0.962 16.141 1.00 74.02 N ATOM 494 CA TYR A 33 -3.939 0.399 15.640 1.00 35.31 C ATOM 495 C TYR A 33 -4.276 1.362 16.774 1.00 72.35 C ATOM 496 O TYR A 33 -3.797 2.497 16.804 1.00 4.44 O ATOM 497 CB TYR A 33 -5.029 0.456 14.569 1.00 61.32 C ATOM 498 CG TYR A 33 -4.525 0.150 13.176 1.00 42.35 C ATOM 499 CD1 TYR A 33 -3.641 -0.899 12.952 1.00 32.34 C ATOM 500 CD2 TYR A 33 -4.931 0.908 12.086 1.00 31.34 C ATOM 501 CE1 TYR A 33 -3.179 -1.184 11.682 1.00 21.04 C ATOM 502 CE2 TYR A 33 -4.474 0.630 10.812 1.00 31.12 C ATOM 503 CZ TYR A 33 -3.598 -0.416 10.615 1.00 64.22 C ATOM 504 OH TYR A 33 -3.139 -0.695 9.348 1.00 14.15 O ATOM 0 H TYR A 33 -4.609 -1.554 16.000 1.00 74.02 H new ATOM 0 HA TYR A 33 -2.989 0.701 15.199 1.00 35.31 H new ATOM 0 HB2 TYR A 33 -5.816 -0.253 14.825 1.00 61.32 H new ATOM 0 HB3 TYR A 33 -5.480 1.448 14.574 1.00 61.32 H new ATOM 0 HD1 TYR A 33 -3.310 -1.501 13.785 1.00 32.34 H new ATOM 0 HD2 TYR A 33 -5.616 1.729 12.237 1.00 31.34 H new ATOM 0 HE1 TYR A 33 -2.493 -2.004 11.525 1.00 21.04 H new ATOM 0 HE2 TYR A 33 -4.801 1.229 9.975 1.00 31.12 H new ATOM 0 HH TYR A 33 -3.531 -0.062 8.711 1.00 14.15 H new ATOM 514 N PHE A 34 -5.101 0.902 17.708 1.00 54.12 N ATOM 515 CA PHE A 34 -5.503 1.722 18.845 1.00 70.20 C ATOM 516 C PHE A 34 -4.283 2.231 19.607 1.00 12.23 C ATOM 517 O PHE A 34 -4.323 3.294 20.226 1.00 4.21 O ATOM 518 CB PHE A 34 -6.407 0.920 19.785 1.00 75.32 C ATOM 519 CG PHE A 34 -7.862 0.980 19.414 1.00 40.04 C ATOM 520 CD1 PHE A 34 -8.539 -0.164 19.028 1.00 71.45 C ATOM 521 CD2 PHE A 34 -8.550 2.182 19.451 1.00 24.52 C ATOM 522 CE1 PHE A 34 -9.878 -0.113 18.686 1.00 2.34 C ATOM 523 CE2 PHE A 34 -9.888 2.240 19.111 1.00 73.32 C ATOM 524 CZ PHE A 34 -10.552 1.092 18.727 1.00 32.30 C ATOM 0 H PHE A 34 -5.505 -0.035 17.700 1.00 54.12 H new ATOM 0 HA PHE A 34 -6.056 2.581 18.464 1.00 70.20 H new ATOM 0 HB2 PHE A 34 -6.083 -0.121 19.787 1.00 75.32 H new ATOM 0 HB3 PHE A 34 -6.284 1.294 20.801 1.00 75.32 H new ATOM 0 HD1 PHE A 34 -8.015 -1.108 18.994 1.00 71.45 H new ATOM 0 HD2 PHE A 34 -8.035 3.083 19.749 1.00 24.52 H new ATOM 0 HE1 PHE A 34 -10.395 -1.013 18.388 1.00 2.34 H new ATOM 0 HE2 PHE A 34 -10.414 3.183 19.146 1.00 73.32 H new ATOM 0 HZ PHE A 34 -11.597 1.136 18.459 1.00 32.30 H new ATOM 534 N ASN A 35 -3.199 1.464 19.556 1.00 74.45 N ATOM 535 CA ASN A 35 -1.967 1.836 20.242 1.00 21.43 C ATOM 536 C ASN A 35 -1.346 3.077 19.608 1.00 11.32 C ATOM 537 O ASN A 35 -0.586 3.801 20.252 1.00 50.20 O ATOM 538 CB ASN A 35 -0.968 0.676 20.205 1.00 33.32 C ATOM 539 CG ASN A 35 0.160 0.853 21.203 1.00 52.43 C ATOM 540 OD1 ASN A 35 -0.024 1.448 22.266 1.00 61.33 O ATOM 541 ND2 ASN A 35 1.335 0.337 20.865 1.00 62.23 N ATOM 0 H ASN A 35 -3.149 0.581 19.047 1.00 74.45 H new ATOM 0 HA ASN A 35 -2.212 2.063 21.280 1.00 21.43 H new ATOM 0 HB2 ASN A 35 -1.491 -0.257 20.414 1.00 33.32 H new ATOM 0 HB3 ASN A 35 -0.552 0.591 19.201 1.00 33.32 H new ATOM 0 HD21 ASN A 35 2.131 0.425 21.496 1.00 62.23 H new ATOM 0 HD22 ASN A 35 1.442 -0.148 19.974 1.00 62.23 H new ATOM 548 N ASP A 36 -1.673 3.316 18.343 1.00 62.32 N ATOM 549 CA ASP A 36 -1.149 4.471 17.623 1.00 21.14 C ATOM 550 C ASP A 36 -1.795 5.761 18.120 1.00 22.02 C ATOM 551 O ASP A 36 -1.109 6.747 18.386 1.00 2.42 O ATOM 552 CB ASP A 36 -1.388 4.312 16.121 1.00 61.34 C ATOM 553 CG ASP A 36 -0.607 5.322 15.301 1.00 0.33 C ATOM 554 OD1 ASP A 36 0.640 5.294 15.357 1.00 64.02 O ATOM 555 OD2 ASP A 36 -1.245 6.138 14.603 1.00 65.12 O1- ATOM 0 H ASP A 36 -2.298 2.725 17.795 1.00 62.32 H new ATOM 0 HA ASP A 36 -0.077 4.529 17.809 1.00 21.14 H new ATOM 0 HB2 ASP A 36 -1.106 3.304 15.816 1.00 61.34 H new ATOM 0 HB3 ASP A 36 -2.452 4.423 15.911 1.00 61.34 H new ATOM 560 N ASN A 37 -3.119 5.745 18.242 1.00 4.40 N ATOM 561 CA ASN A 37 -3.857 6.914 18.705 1.00 42.21 C ATOM 562 C ASN A 37 -3.845 6.996 20.229 1.00 43.41 C ATOM 563 O ASN A 37 -4.062 8.061 20.805 1.00 10.41 O ATOM 564 CB ASN A 37 -5.299 6.866 18.196 1.00 32.10 C ATOM 565 CG ASN A 37 -5.402 6.276 16.804 1.00 30.40 C ATOM 566 OD1 ASN A 37 -5.914 5.172 16.622 1.00 14.11 O ATOM 567 ND2 ASN A 37 -4.914 7.011 15.812 1.00 74.31 N ATOM 0 H ASN A 37 -3.702 4.936 18.027 1.00 4.40 H new ATOM 0 HA ASN A 37 -3.368 7.803 18.308 1.00 42.21 H new ATOM 0 HB2 ASN A 37 -5.904 6.275 18.884 1.00 32.10 H new ATOM 0 HB3 ASN A 37 -5.713 7.874 18.192 1.00 32.10 H new ATOM 0 HD21 ASN A 37 -4.955 6.665 14.853 1.00 74.31 H new ATOM 0 HD22 ASN A 37 -4.498 7.921 16.009 1.00 74.31 H new ATOM 574 N GLY A 38 -3.591 5.863 20.875 1.00 50.50 N ATOM 575 CA GLY A 38 -3.555 5.828 22.326 1.00 45.35 C ATOM 576 C GLY A 38 -4.940 5.791 22.939 1.00 30.52 C ATOM 577 O GLY A 38 -5.114 6.102 24.118 1.00 75.43 O ATOM 0 H GLY A 38 -3.409 4.968 20.420 1.00 50.50 H new ATOM 0 HA2 GLY A 38 -2.993 4.952 22.651 1.00 45.35 H new ATOM 0 HA3 GLY A 38 -3.021 6.704 22.694 1.00 45.35 H new ATOM 581 N LEU A 39 -5.930 5.412 22.139 1.00 25.11 N ATOM 582 CA LEU A 39 -7.308 5.338 22.608 1.00 40.11 C ATOM 583 C LEU A 39 -7.788 3.891 22.663 1.00 75.11 C ATOM 584 O LEU A 39 -7.100 2.981 22.203 1.00 62.22 O ATOM 585 CB LEU A 39 -8.225 6.156 21.696 1.00 53.20 C ATOM 586 CG LEU A 39 -7.772 7.586 21.399 1.00 5.44 C ATOM 587 CD1 LEU A 39 -8.358 8.068 20.081 1.00 62.31 C ATOM 588 CD2 LEU A 39 -8.171 8.518 22.535 1.00 34.32 C ATOM 0 H LEU A 39 -5.803 5.151 21.161 1.00 25.11 H new ATOM 0 HA LEU A 39 -7.344 5.753 23.615 1.00 40.11 H new ATOM 0 HB2 LEU A 39 -8.331 5.625 20.750 1.00 53.20 H new ATOM 0 HB3 LEU A 39 -9.215 6.197 22.151 1.00 53.20 H new ATOM 0 HG LEU A 39 -6.685 7.593 21.314 1.00 5.44 H new ATOM 0 HD11 LEU A 39 -8.025 9.087 19.886 1.00 62.31 H new ATOM 0 HD12 LEU A 39 -8.023 7.416 19.274 1.00 62.31 H new ATOM 0 HD13 LEU A 39 -9.446 8.046 20.137 1.00 62.31 H new ATOM 0 HD21 LEU A 39 -7.841 9.531 22.307 1.00 34.32 H new ATOM 0 HD22 LEU A 39 -9.255 8.507 22.651 1.00 34.32 H new ATOM 0 HD23 LEU A 39 -7.703 8.184 23.461 1.00 34.32 H new ATOM 600 N ASP A 40 -8.973 3.687 23.229 1.00 43.32 N ATOM 601 CA ASP A 40 -9.547 2.351 23.341 1.00 44.34 C ATOM 602 C ASP A 40 -11.070 2.417 23.394 1.00 52.01 C ATOM 603 O ASP A 40 -11.644 3.020 24.299 1.00 74.15 O ATOM 604 CB ASP A 40 -9.011 1.646 24.588 1.00 71.15 C ATOM 605 CG ASP A 40 -8.908 2.576 25.780 1.00 11.14 C ATOM 606 OD1 ASP A 40 -7.812 3.129 26.010 1.00 71.55 O ATOM 607 OD2 ASP A 40 -9.924 2.752 26.484 1.00 2.32 O1- ATOM 0 H ASP A 40 -9.554 4.430 23.617 1.00 43.32 H new ATOM 0 HA ASP A 40 -9.256 1.782 22.458 1.00 44.34 H new ATOM 0 HB2 ASP A 40 -9.665 0.810 24.838 1.00 71.15 H new ATOM 0 HB3 ASP A 40 -8.028 1.228 24.371 1.00 71.15 H new ATOM 612 N GLY A 41 -11.719 1.791 22.416 1.00 70.31 N ATOM 613 CA GLY A 41 -13.168 1.791 22.369 1.00 3.21 C ATOM 614 C GLY A 41 -13.730 0.510 21.784 1.00 41.40 C ATOM 615 O GLY A 41 -13.094 -0.541 21.849 1.00 24.11 O ATOM 0 H GLY A 41 -11.266 1.284 21.656 1.00 70.31 H new ATOM 0 HA2 GLY A 41 -13.561 1.930 23.376 1.00 3.21 H new ATOM 0 HA3 GLY A 41 -13.509 2.638 21.774 1.00 3.21 H new ATOM 619 N GLU A 42 -14.926 0.598 21.209 1.00 65.25 N ATOM 620 CA GLU A 42 -15.573 -0.564 20.612 1.00 61.41 C ATOM 621 C GLU A 42 -15.826 -0.342 19.124 1.00 72.24 C ATOM 622 O GLU A 42 -15.975 0.794 18.672 1.00 50.54 O ATOM 623 CB GLU A 42 -16.893 -0.863 21.326 1.00 41.45 C ATOM 624 CG GLU A 42 -16.720 -1.285 22.775 1.00 12.05 C ATOM 625 CD GLU A 42 -17.345 -2.636 23.068 1.00 53.55 C ATOM 626 OE1 GLU A 42 -16.661 -3.486 23.676 1.00 75.21 O ATOM 627 OE2 GLU A 42 -18.517 -2.842 22.689 1.00 40.42 O1- ATOM 0 H GLU A 42 -15.465 1.461 21.144 1.00 65.25 H new ATOM 0 HA GLU A 42 -14.905 -1.418 20.725 1.00 61.41 H new ATOM 0 HB2 GLU A 42 -17.526 0.024 21.288 1.00 41.45 H new ATOM 0 HB3 GLU A 42 -17.417 -1.652 20.787 1.00 41.45 H new ATOM 0 HG2 GLU A 42 -15.657 -1.321 23.015 1.00 12.05 H new ATOM 0 HG3 GLU A 42 -17.168 -0.533 23.425 1.00 12.05 H new ATOM 634 N TRP A 43 -15.872 -1.432 18.368 1.00 2.13 N ATOM 635 CA TRP A 43 -16.106 -1.356 16.931 1.00 32.13 C ATOM 636 C TRP A 43 -17.229 -2.298 16.512 1.00 65.54 C ATOM 637 O TRP A 43 -17.270 -3.457 16.927 1.00 34.44 O ATOM 638 CB TRP A 43 -14.826 -1.698 16.166 1.00 2.11 C ATOM 639 CG TRP A 43 -14.482 -3.157 16.205 1.00 72.11 C ATOM 640 CD1 TRP A 43 -13.983 -3.853 17.268 1.00 11.22 C ATOM 641 CD2 TRP A 43 -14.610 -4.095 15.132 1.00 31.04 C ATOM 642 NE1 TRP A 43 -13.793 -5.169 16.921 1.00 34.11 N ATOM 643 CE2 TRP A 43 -14.171 -5.344 15.617 1.00 63.20 C ATOM 644 CE3 TRP A 43 -15.056 -4.005 13.811 1.00 0.43 C ATOM 645 CZ2 TRP A 43 -14.164 -6.489 14.824 1.00 22.25 C ATOM 646 CZ3 TRP A 43 -15.047 -5.142 13.026 1.00 32.11 C ATOM 647 CH2 TRP A 43 -14.605 -6.371 13.534 1.00 52.11 C ATOM 0 H TRP A 43 -15.750 -2.379 18.726 1.00 2.13 H new ATOM 0 HA TRP A 43 -16.404 -0.335 16.690 1.00 32.13 H new ATOM 0 HB2 TRP A 43 -14.938 -1.386 15.128 1.00 2.11 H new ATOM 0 HB3 TRP A 43 -13.998 -1.126 16.584 1.00 2.11 H new ATOM 0 HD1 TRP A 43 -13.769 -3.431 18.239 1.00 11.22 H new ATOM 0 HE1 TRP A 43 -13.429 -5.897 17.535 1.00 34.11 H new ATOM 0 HE3 TRP A 43 -15.402 -3.063 13.411 1.00 0.43 H new ATOM 0 HZ2 TRP A 43 -13.823 -7.437 15.214 1.00 22.25 H new ATOM 0 HZ3 TRP A 43 -15.387 -5.083 12.003 1.00 32.11 H new ATOM 0 HH2 TRP A 43 -14.613 -7.242 12.895 1.00 52.11 H new ATOM 658 N THR A 44 -18.142 -1.794 15.686 1.00 35.22 N ATOM 659 CA THR A 44 -19.267 -2.590 15.212 1.00 12.12 C ATOM 660 C THR A 44 -18.911 -3.334 13.930 1.00 1.10 C ATOM 661 O THR A 44 -17.866 -3.089 13.327 1.00 62.10 O ATOM 662 CB THR A 44 -20.507 -1.714 14.956 1.00 1.54 C ATOM 663 OG1 THR A 44 -20.258 -0.818 13.867 1.00 5.13 O ATOM 664 CG2 THR A 44 -20.873 -0.918 16.200 1.00 1.40 C ATOM 0 H THR A 44 -18.123 -0.838 15.332 1.00 35.22 H new ATOM 0 HA THR A 44 -19.497 -3.311 15.996 1.00 12.12 H new ATOM 0 HB THR A 44 -21.341 -2.369 14.704 1.00 1.54 H new ATOM 0 HG1 THR A 44 -20.794 -1.088 13.092 1.00 5.13 H new ATOM 0 HG21 THR A 44 -21.752 -0.307 15.995 1.00 1.40 H new ATOM 0 HG22 THR A 44 -21.090 -1.603 17.019 1.00 1.40 H new ATOM 0 HG23 THR A 44 -20.039 -0.273 16.478 1.00 1.40 H new ATOM 672 N TYR A 45 -19.787 -4.245 13.518 1.00 71.21 N ATOM 673 CA TYR A 45 -19.564 -5.027 12.308 1.00 50.22 C ATOM 674 C TYR A 45 -20.835 -5.103 11.467 1.00 11.11 C ATOM 675 O TYR A 45 -21.765 -5.842 11.793 1.00 32.41 O ATOM 676 CB TYR A 45 -19.091 -6.437 12.666 1.00 42.23 C ATOM 677 CG TYR A 45 -19.829 -7.044 13.838 1.00 1.03 C ATOM 678 CD1 TYR A 45 -20.918 -7.883 13.638 1.00 2.14 C ATOM 679 CD2 TYR A 45 -19.438 -6.777 15.144 1.00 73.12 C ATOM 680 CE1 TYR A 45 -21.596 -8.439 14.706 1.00 22.15 C ATOM 681 CE2 TYR A 45 -20.109 -7.330 16.217 1.00 63.35 C ATOM 682 CZ TYR A 45 -21.188 -8.160 15.993 1.00 2.03 C ATOM 683 OH TYR A 45 -21.859 -8.712 17.060 1.00 74.15 O ATOM 0 H TYR A 45 -20.658 -4.460 14.004 1.00 71.21 H new ATOM 0 HA TYR A 45 -18.791 -4.530 11.722 1.00 50.22 H new ATOM 0 HB2 TYR A 45 -19.212 -7.083 11.797 1.00 42.23 H new ATOM 0 HB3 TYR A 45 -18.026 -6.407 12.895 1.00 42.23 H new ATOM 0 HD1 TYR A 45 -21.240 -8.104 12.631 1.00 2.14 H new ATOM 0 HD2 TYR A 45 -18.595 -6.126 15.323 1.00 73.12 H new ATOM 0 HE1 TYR A 45 -22.441 -9.089 14.533 1.00 22.15 H new ATOM 0 HE2 TYR A 45 -19.791 -7.114 17.226 1.00 63.35 H new ATOM 0 HH TYR A 45 -21.443 -8.415 17.897 1.00 74.15 H new ATOM 693 N ASP A 46 -20.867 -4.334 10.383 1.00 55.01 N ATOM 694 CA ASP A 46 -22.022 -4.315 9.494 1.00 30.22 C ATOM 695 C ASP A 46 -21.680 -4.942 8.146 1.00 24.40 C ATOM 696 O ASP A 46 -21.232 -4.257 7.227 1.00 75.35 O ATOM 697 CB ASP A 46 -22.513 -2.880 9.293 1.00 4.11 C ATOM 698 CG ASP A 46 -22.523 -2.085 10.584 1.00 63.30 C ATOM 699 OD1 ASP A 46 -22.171 -0.887 10.546 1.00 43.02 O ATOM 700 OD2 ASP A 46 -22.884 -2.660 11.631 1.00 32.51 O1- ATOM 0 H ASP A 46 -20.106 -3.716 10.100 1.00 55.01 H new ATOM 0 HA ASP A 46 -22.816 -4.902 9.956 1.00 30.22 H new ATOM 0 HB2 ASP A 46 -21.874 -2.379 8.566 1.00 4.11 H new ATOM 0 HB3 ASP A 46 -23.519 -2.899 8.873 1.00 4.11 H new ATOM 705 N ASP A 47 -21.894 -6.248 8.036 1.00 64.35 N ATOM 706 CA ASP A 47 -21.610 -6.969 6.801 1.00 64.05 C ATOM 707 C ASP A 47 -22.617 -6.605 5.714 1.00 73.54 C ATOM 708 O ASP A 47 -22.333 -6.734 4.524 1.00 11.45 O ATOM 709 CB ASP A 47 -21.631 -8.478 7.049 1.00 74.42 C ATOM 710 CG ASP A 47 -20.473 -9.192 6.379 1.00 32.32 C ATOM 711 OD1 ASP A 47 -20.082 -8.774 5.269 1.00 63.11 O ATOM 712 OD2 ASP A 47 -19.959 -10.166 6.965 1.00 50.20 O1- ATOM 0 H ASP A 47 -22.264 -6.830 8.788 1.00 64.35 H new ATOM 0 HA ASP A 47 -20.616 -6.679 6.461 1.00 64.05 H new ATOM 0 HB2 ASP A 47 -21.599 -8.667 8.122 1.00 74.42 H new ATOM 0 HB3 ASP A 47 -22.570 -8.891 6.681 1.00 74.42 H new ATOM 717 N ALA A 48 -23.793 -6.151 6.134 1.00 23.23 N ATOM 718 CA ALA A 48 -24.841 -5.768 5.198 1.00 0.22 C ATOM 719 C ALA A 48 -24.318 -4.778 4.162 1.00 50.12 C ATOM 720 O ALA A 48 -24.753 -4.780 3.009 1.00 14.31 O ATOM 721 CB ALA A 48 -26.027 -5.175 5.945 1.00 22.11 C ATOM 0 H ALA A 48 -24.043 -6.040 7.117 1.00 23.23 H new ATOM 0 HA ALA A 48 -25.168 -6.665 4.673 1.00 0.22 H new ATOM 0 HB1 ALA A 48 -26.802 -4.894 5.232 1.00 22.11 H new ATOM 0 HB2 ALA A 48 -26.425 -5.914 6.641 1.00 22.11 H new ATOM 0 HB3 ALA A 48 -25.705 -4.293 6.498 1.00 22.11 H new ATOM 727 N THR A 49 -23.383 -3.931 4.580 1.00 50.11 N ATOM 728 CA THR A 49 -22.801 -2.935 3.689 1.00 53.35 C ATOM 729 C THR A 49 -21.280 -3.021 3.687 1.00 32.51 C ATOM 730 O THR A 49 -20.607 -2.291 2.958 1.00 1.35 O ATOM 731 CB THR A 49 -23.223 -1.509 4.090 1.00 71.34 C ATOM 732 OG1 THR A 49 -22.488 -0.547 3.325 1.00 40.24 O ATOM 733 CG2 THR A 49 -22.986 -1.271 5.574 1.00 70.23 C ATOM 0 H THR A 49 -23.012 -3.915 5.530 1.00 50.11 H new ATOM 0 HA THR A 49 -23.175 -3.149 2.688 1.00 53.35 H new ATOM 0 HB THR A 49 -24.288 -1.399 3.886 1.00 71.34 H new ATOM 0 HG1 THR A 49 -21.831 -1.009 2.763 1.00 40.24 H new ATOM 0 HG21 THR A 49 -23.292 -0.257 5.833 1.00 70.23 H new ATOM 0 HG22 THR A 49 -23.569 -1.986 6.155 1.00 70.23 H new ATOM 0 HG23 THR A 49 -21.927 -1.399 5.799 1.00 70.23 H new ATOM 741 N LYS A 50 -20.741 -3.916 4.508 1.00 1.54 N ATOM 742 CA LYS A 50 -19.297 -4.099 4.600 1.00 53.32 C ATOM 743 C LYS A 50 -18.618 -2.827 5.096 1.00 12.34 C ATOM 744 O LYS A 50 -17.636 -2.366 4.512 1.00 63.21 O ATOM 745 CB LYS A 50 -18.725 -4.498 3.238 1.00 21.43 C ATOM 746 CG LYS A 50 -19.414 -5.702 2.618 1.00 41.35 C ATOM 747 CD LYS A 50 -20.549 -5.283 1.700 1.00 45.41 C ATOM 748 CE LYS A 50 -20.876 -6.368 0.685 1.00 51.13 C ATOM 749 NZ LYS A 50 -20.278 -6.078 -0.648 1.00 23.15 N1+ ATOM 0 H LYS A 50 -21.283 -4.526 5.120 1.00 1.54 H new ATOM 0 HA LYS A 50 -19.102 -4.897 5.317 1.00 53.32 H new ATOM 0 HB2 LYS A 50 -18.808 -3.651 2.556 1.00 21.43 H new ATOM 0 HB3 LYS A 50 -17.663 -4.715 3.349 1.00 21.43 H new ATOM 0 HG2 LYS A 50 -18.687 -6.288 2.056 1.00 41.35 H new ATOM 0 HG3 LYS A 50 -19.802 -6.347 3.407 1.00 41.35 H new ATOM 0 HD2 LYS A 50 -21.435 -5.060 2.294 1.00 45.41 H new ATOM 0 HD3 LYS A 50 -20.276 -4.366 1.178 1.00 45.41 H new ATOM 0 HE2 LYS A 50 -20.507 -7.328 1.048 1.00 51.13 H new ATOM 0 HE3 LYS A 50 -21.958 -6.459 0.586 1.00 51.13 H new ATOM 0 HZ1 LYS A 50 -20.523 -6.840 -1.312 1.00 23.15 H new ATOM 0 HZ2 LYS A 50 -20.649 -5.175 -1.006 1.00 23.15 H new ATOM 0 HZ3 LYS A 50 -19.244 -6.017 -0.559 1.00 23.15 H new ATOM 763 N THR A 51 -19.145 -2.262 6.177 1.00 31.20 N ATOM 764 CA THR A 51 -18.590 -1.043 6.751 1.00 61.12 C ATOM 765 C THR A 51 -18.744 -1.030 8.268 1.00 62.14 C ATOM 766 O THR A 51 -19.765 -1.463 8.802 1.00 73.43 O ATOM 767 CB THR A 51 -19.265 0.212 6.166 1.00 32.52 C ATOM 768 OG1 THR A 51 -18.905 0.365 4.789 1.00 53.45 O ATOM 769 CG2 THR A 51 -18.860 1.455 6.943 1.00 12.04 C ATOM 0 H THR A 51 -19.957 -2.630 6.673 1.00 31.20 H new ATOM 0 HA THR A 51 -17.530 -1.028 6.496 1.00 61.12 H new ATOM 0 HB THR A 51 -20.345 0.088 6.246 1.00 32.52 H new ATOM 0 HG1 THR A 51 -19.340 1.164 4.424 1.00 53.45 H new ATOM 0 HG21 THR A 51 -19.349 2.329 6.512 1.00 12.04 H new ATOM 0 HG22 THR A 51 -19.162 1.347 7.985 1.00 12.04 H new ATOM 0 HG23 THR A 51 -17.779 1.581 6.890 1.00 12.04 H new ATOM 777 N PHE A 52 -17.724 -0.530 8.957 1.00 14.34 N ATOM 778 CA PHE A 52 -17.747 -0.460 10.413 1.00 35.52 C ATOM 779 C PHE A 52 -17.786 0.989 10.889 1.00 4.13 C ATOM 780 O PHE A 52 -17.195 1.875 10.269 1.00 71.20 O ATOM 781 CB PHE A 52 -16.522 -1.167 10.999 1.00 0.25 C ATOM 782 CG PHE A 52 -16.226 -2.489 10.350 1.00 60.12 C ATOM 783 CD1 PHE A 52 -17.254 -3.354 10.010 1.00 10.24 C ATOM 784 CD2 PHE A 52 -14.921 -2.867 10.081 1.00 61.13 C ATOM 785 CE1 PHE A 52 -16.986 -4.571 9.412 1.00 62.42 C ATOM 786 CE2 PHE A 52 -14.646 -4.083 9.483 1.00 33.12 C ATOM 787 CZ PHE A 52 -15.680 -4.936 9.150 1.00 13.01 C ATOM 0 H PHE A 52 -16.871 -0.167 8.531 1.00 14.34 H new ATOM 0 HA PHE A 52 -18.650 -0.963 10.760 1.00 35.52 H new ATOM 0 HB2 PHE A 52 -15.653 -0.517 10.895 1.00 0.25 H new ATOM 0 HB3 PHE A 52 -16.678 -1.322 12.067 1.00 0.25 H new ATOM 0 HD1 PHE A 52 -18.277 -3.074 10.215 1.00 10.24 H new ATOM 0 HD2 PHE A 52 -14.109 -2.204 10.341 1.00 61.13 H new ATOM 0 HE1 PHE A 52 -17.796 -5.235 9.150 1.00 62.42 H new ATOM 0 HE2 PHE A 52 -13.624 -4.365 9.277 1.00 33.12 H new ATOM 0 HZ PHE A 52 -15.467 -5.887 8.685 1.00 13.01 H new ATOM 797 N THR A 53 -18.488 1.226 11.993 1.00 25.50 N ATOM 798 CA THR A 53 -18.607 2.567 12.550 1.00 23.23 C ATOM 799 C THR A 53 -17.991 2.640 13.943 1.00 64.43 C ATOM 800 O THR A 53 -18.284 1.812 14.807 1.00 53.21 O ATOM 801 CB THR A 53 -20.078 3.014 12.628 1.00 3.34 C ATOM 802 OG1 THR A 53 -20.189 4.200 13.424 1.00 44.32 O ATOM 803 CG2 THR A 53 -20.947 1.917 13.223 1.00 1.21 C ATOM 0 H THR A 53 -18.983 0.506 12.519 1.00 25.50 H new ATOM 0 HA THR A 53 -18.067 3.237 11.881 1.00 23.23 H new ATOM 0 HB THR A 53 -20.424 3.222 11.616 1.00 3.34 H new ATOM 0 HG1 THR A 53 -21.128 4.478 13.467 1.00 44.32 H new ATOM 0 HG21 THR A 53 -21.982 2.257 13.268 1.00 1.21 H new ATOM 0 HG22 THR A 53 -20.884 1.025 12.600 1.00 1.21 H new ATOM 0 HG23 THR A 53 -20.598 1.682 14.229 1.00 1.21 H new ATOM 811 N VAL A 54 -17.137 3.636 14.156 1.00 50.04 N ATOM 812 CA VAL A 54 -16.480 3.818 15.446 1.00 0.11 C ATOM 813 C VAL A 54 -16.522 5.277 15.882 1.00 5.22 C ATOM 814 O VAL A 54 -16.427 6.187 15.058 1.00 64.20 O ATOM 815 CB VAL A 54 -15.015 3.348 15.401 1.00 41.40 C ATOM 816 CG1 VAL A 54 -14.332 3.602 16.735 1.00 55.03 C ATOM 817 CG2 VAL A 54 -14.938 1.875 15.025 1.00 22.45 C ATOM 0 H VAL A 54 -16.884 4.329 13.452 1.00 50.04 H new ATOM 0 HA VAL A 54 -17.026 3.210 16.168 1.00 0.11 H new ATOM 0 HB VAL A 54 -14.491 3.922 14.636 1.00 41.40 H new ATOM 0 HG11 VAL A 54 -13.297 3.263 16.684 1.00 55.03 H new ATOM 0 HG12 VAL A 54 -14.354 4.669 16.958 1.00 55.03 H new ATOM 0 HG13 VAL A 54 -14.854 3.056 17.521 1.00 55.03 H new ATOM 0 HG21 VAL A 54 -13.895 1.560 14.998 1.00 22.45 H new ATOM 0 HG22 VAL A 54 -15.477 1.282 15.764 1.00 22.45 H new ATOM 0 HG23 VAL A 54 -15.387 1.726 14.043 1.00 22.45 H new ATOM 827 N THR A 55 -16.664 5.497 17.186 1.00 24.12 N ATOM 828 CA THR A 55 -16.719 6.846 17.732 1.00 51.40 C ATOM 829 C THR A 55 -16.137 6.893 19.141 1.00 1.44 C ATOM 830 O THR A 55 -16.343 5.978 19.937 1.00 14.42 O ATOM 831 CB THR A 55 -18.164 7.379 17.769 1.00 32.05 C ATOM 832 OG1 THR A 55 -18.838 7.051 16.550 1.00 2.33 O ATOM 833 CG2 THR A 55 -18.179 8.886 17.973 1.00 20.14 C ATOM 0 H THR A 55 -16.743 4.757 17.883 1.00 24.12 H new ATOM 0 HA THR A 55 -16.123 7.478 17.073 1.00 51.40 H new ATOM 0 HB THR A 55 -18.680 6.910 18.606 1.00 32.05 H new ATOM 0 HG1 THR A 55 -19.756 7.392 16.582 1.00 2.33 H new ATOM 0 HG21 THR A 55 -19.210 9.240 17.996 1.00 20.14 H new ATOM 0 HG22 THR A 55 -17.691 9.130 18.916 1.00 20.14 H new ATOM 0 HG23 THR A 55 -17.648 9.369 17.153 1.00 20.14 H new ATOM 841 N GLU A 56 -15.410 7.964 19.440 1.00 31.22 N ATOM 842 CA GLU A 56 -14.798 8.129 20.754 1.00 32.51 C ATOM 843 C GLU A 56 -15.495 9.232 21.545 1.00 42.31 C ATOM 844 O GLU A 56 -15.272 10.417 21.304 1.00 65.50 O ATOM 845 CB GLU A 56 -13.309 8.452 20.611 1.00 43.41 C ATOM 846 CG GLU A 56 -12.487 8.088 21.835 1.00 11.32 C ATOM 847 CD GLU A 56 -12.652 6.637 22.241 1.00 22.31 C ATOM 848 OE1 GLU A 56 -13.053 6.386 23.397 1.00 40.24 O ATOM 849 OE2 GLU A 56 -12.382 5.752 21.402 1.00 43.53 O1- ATOM 0 H GLU A 56 -15.230 8.730 18.791 1.00 31.22 H new ATOM 0 HA GLU A 56 -14.909 7.191 21.298 1.00 32.51 H new ATOM 0 HB2 GLU A 56 -12.912 7.921 19.746 1.00 43.41 H new ATOM 0 HB3 GLU A 56 -13.195 9.517 20.411 1.00 43.41 H new ATOM 0 HG2 GLU A 56 -11.435 8.287 21.633 1.00 11.32 H new ATOM 0 HG3 GLU A 56 -12.778 8.729 22.667 1.00 11.32 H new TER 856 GLU A 56