USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 324 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 24 LYS NZ :NH3+ 169:sc= 0.635 (180deg=0) USER MOD Set 1.2: A 30 TYR OH : rot 180:sc= -0.188 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 136:sc= 0.0287 (180deg=-0.206) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 ASN : amide:sc= -0.227 X(o=-0.23,f=-0.18) USER MOD Single : A 8 THR OG1 : rot 180:sc= -1.01 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 102:sc= 1.28 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc=-0.00336 X(o=-0.0034,f=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= -1.02 K(o=-1,f=-3.7) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 1.470 -0.218 -0.115 1.00 4.21 N ATOM 2 CA MET A 1 2.863 -0.147 -0.542 1.00 71.43 C ATOM 3 C MET A 1 3.209 1.253 -1.038 1.00 64.00 C ATOM 4 O MET A 1 2.393 2.171 -0.957 1.00 50.13 O ATOM 5 CB MET A 1 3.133 -1.173 -1.645 1.00 54.32 C ATOM 6 CG MET A 1 2.294 -0.957 -2.894 1.00 53.43 C ATOM 7 SD MET A 1 2.581 -2.217 -4.151 1.00 22.31 S ATOM 8 CE MET A 1 1.203 -3.320 -3.846 1.00 53.52 C ATOM 0 H1 MET A 1 1.040 -1.093 -0.478 1.00 4.21 H new ATOM 0 H2 MET A 1 1.425 -0.215 0.924 1.00 4.21 H new ATOM 0 H3 MET A 1 0.951 0.603 -0.487 1.00 4.21 H new ATOM 0 HA MET A 1 3.493 -0.374 0.318 1.00 71.43 H new ATOM 0 HB2 MET A 1 4.188 -1.135 -1.915 1.00 54.32 H new ATOM 0 HB3 MET A 1 2.940 -2.172 -1.256 1.00 54.32 H new ATOM 0 HG2 MET A 1 1.239 -0.955 -2.622 1.00 53.43 H new ATOM 0 HG3 MET A 1 2.518 0.025 -3.312 1.00 53.43 H new ATOM 0 HE1 MET A 1 1.242 -4.153 -4.547 1.00 53.52 H new ATOM 0 HE2 MET A 1 1.261 -3.701 -2.826 1.00 53.52 H new ATOM 0 HE3 MET A 1 0.267 -2.778 -3.979 1.00 53.52 H new ATOM 18 N LYS A 2 4.425 1.410 -1.551 1.00 10.32 N ATOM 19 CA LYS A 2 4.880 2.698 -2.061 1.00 11.32 C ATOM 20 C LYS A 2 5.831 2.512 -3.239 1.00 33.11 C ATOM 21 O LYS A 2 6.998 2.897 -3.174 1.00 64.30 O ATOM 22 CB LYS A 2 5.574 3.493 -0.952 1.00 63.42 C ATOM 23 CG LYS A 2 4.612 4.248 -0.051 1.00 65.04 C ATOM 24 CD LYS A 2 5.304 4.754 1.203 1.00 45.50 C ATOM 25 CE LYS A 2 5.168 3.767 2.352 1.00 12.41 C ATOM 26 NZ LYS A 2 6.484 3.197 2.752 1.00 34.45 N ATOM 0 H LYS A 2 5.113 0.661 -1.624 1.00 10.32 H new ATOM 0 HA LYS A 2 4.007 3.253 -2.406 1.00 11.32 H new ATOM 0 HB2 LYS A 2 6.168 2.810 -0.344 1.00 63.42 H new ATOM 0 HB3 LYS A 2 6.267 4.202 -1.404 1.00 63.42 H new ATOM 0 HG2 LYS A 2 4.185 5.089 -0.597 1.00 65.04 H new ATOM 0 HG3 LYS A 2 3.784 3.596 0.227 1.00 65.04 H new ATOM 0 HD2 LYS A 2 6.360 4.926 0.993 1.00 45.50 H new ATOM 0 HD3 LYS A 2 4.876 5.714 1.494 1.00 45.50 H new ATOM 0 HE2 LYS A 2 4.713 4.266 3.208 1.00 12.41 H new ATOM 0 HE3 LYS A 2 4.496 2.960 2.060 1.00 12.41 H new ATOM 0 HZ1 LYS A 2 6.349 2.529 3.538 1.00 34.45 H new ATOM 0 HZ2 LYS A 2 6.907 2.699 1.943 1.00 34.45 H new ATOM 0 HZ3 LYS A 2 7.117 3.964 3.055 1.00 34.45 H new ATOM 40 N PHE A 3 5.323 1.921 -4.315 1.00 70.24 N ATOM 41 CA PHE A 3 6.127 1.684 -5.509 1.00 2.14 C ATOM 42 C PHE A 3 6.057 2.877 -6.457 1.00 43.40 C ATOM 43 O PHE A 3 5.188 3.740 -6.326 1.00 62.51 O ATOM 44 CB PHE A 3 5.653 0.419 -6.227 1.00 13.04 C ATOM 45 CG PHE A 3 6.188 -0.849 -5.624 1.00 51.43 C ATOM 46 CD1 PHE A 3 5.975 -1.140 -4.287 1.00 14.44 C ATOM 47 CD2 PHE A 3 6.905 -1.749 -6.396 1.00 11.11 C ATOM 48 CE1 PHE A 3 6.465 -2.305 -3.729 1.00 64.43 C ATOM 49 CE2 PHE A 3 7.398 -2.916 -5.844 1.00 73.32 C ATOM 50 CZ PHE A 3 7.179 -3.194 -4.509 1.00 72.41 C ATOM 0 H PHE A 3 4.358 1.597 -4.385 1.00 70.24 H new ATOM 0 HA PHE A 3 7.163 1.550 -5.198 1.00 2.14 H new ATOM 0 HB2 PHE A 3 4.564 0.388 -6.211 1.00 13.04 H new ATOM 0 HB3 PHE A 3 5.955 0.470 -7.273 1.00 13.04 H new ATOM 0 HD1 PHE A 3 5.419 -0.447 -3.673 1.00 14.44 H new ATOM 0 HD2 PHE A 3 7.080 -1.536 -7.440 1.00 11.11 H new ATOM 0 HE1 PHE A 3 6.290 -2.520 -2.685 1.00 64.43 H new ATOM 0 HE2 PHE A 3 7.954 -3.610 -6.456 1.00 73.32 H new ATOM 0 HZ PHE A 3 7.565 -4.105 -4.076 1.00 72.41 H new ATOM 60 N LYS A 4 6.980 2.921 -7.413 1.00 34.34 N ATOM 61 CA LYS A 4 7.024 4.006 -8.385 1.00 4.53 C ATOM 62 C LYS A 4 6.731 3.491 -9.790 1.00 70.00 C ATOM 63 O LYS A 4 6.243 4.231 -10.644 1.00 43.33 O ATOM 64 CB LYS A 4 8.394 4.688 -8.356 1.00 1.33 C ATOM 65 CG LYS A 4 8.865 5.048 -6.957 1.00 62.32 C ATOM 66 CD LYS A 4 9.964 4.112 -6.481 1.00 41.43 C ATOM 67 CE LYS A 4 11.323 4.527 -7.025 1.00 31.23 C ATOM 68 NZ LYS A 4 12.223 3.356 -7.220 1.00 13.41 N ATOM 0 H LYS A 4 7.708 2.217 -7.535 1.00 34.34 H new ATOM 0 HA LYS A 4 6.257 4.732 -8.116 1.00 4.53 H new ATOM 0 HB2 LYS A 4 9.128 4.029 -8.819 1.00 1.33 H new ATOM 0 HB3 LYS A 4 8.352 5.594 -8.961 1.00 1.33 H new ATOM 0 HG2 LYS A 4 9.231 6.075 -6.948 1.00 62.32 H new ATOM 0 HG3 LYS A 4 8.023 5.004 -6.266 1.00 62.32 H new ATOM 0 HD2 LYS A 4 9.993 4.107 -5.391 1.00 41.43 H new ATOM 0 HD3 LYS A 4 9.739 3.094 -6.798 1.00 41.43 H new ATOM 0 HE2 LYS A 4 11.191 5.046 -7.974 1.00 31.23 H new ATOM 0 HE3 LYS A 4 11.789 5.233 -6.338 1.00 31.23 H new ATOM 0 HZ1 LYS A 4 13.139 3.680 -7.592 1.00 13.41 H new ATOM 0 HZ2 LYS A 4 12.369 2.875 -6.309 1.00 13.41 H new ATOM 0 HZ3 LYS A 4 11.790 2.694 -7.895 1.00 13.41 H new ATOM 82 N PHE A 5 7.030 2.217 -10.022 1.00 51.25 N ATOM 83 CA PHE A 5 6.797 1.603 -11.324 1.00 65.34 C ATOM 84 C PHE A 5 5.399 0.997 -11.398 1.00 71.01 C ATOM 85 O PHE A 5 4.766 0.996 -12.453 1.00 64.22 O ATOM 86 CB PHE A 5 7.848 0.524 -11.598 1.00 13.04 C ATOM 87 CG PHE A 5 9.227 1.074 -11.822 1.00 24.20 C ATOM 88 CD1 PHE A 5 10.193 0.982 -10.833 1.00 3.21 C ATOM 89 CD2 PHE A 5 9.558 1.683 -13.022 1.00 21.31 C ATOM 90 CE1 PHE A 5 11.464 1.487 -11.036 1.00 70.32 C ATOM 91 CE2 PHE A 5 10.827 2.189 -13.231 1.00 61.30 C ATOM 92 CZ PHE A 5 11.781 2.092 -12.237 1.00 32.34 C ATOM 0 H PHE A 5 7.434 1.590 -9.326 1.00 51.25 H new ATOM 0 HA PHE A 5 6.877 2.381 -12.084 1.00 65.34 H new ATOM 0 HB2 PHE A 5 7.874 -0.169 -10.757 1.00 13.04 H new ATOM 0 HB3 PHE A 5 7.548 -0.050 -12.474 1.00 13.04 H new ATOM 0 HD1 PHE A 5 9.950 0.510 -9.892 1.00 3.21 H new ATOM 0 HD2 PHE A 5 8.816 1.763 -13.803 1.00 21.31 H new ATOM 0 HE1 PHE A 5 12.208 1.409 -10.257 1.00 70.32 H new ATOM 0 HE2 PHE A 5 11.073 2.660 -14.171 1.00 61.30 H new ATOM 0 HZ PHE A 5 12.773 2.488 -12.398 1.00 32.34 H new ATOM 102 N ASN A 6 4.923 0.482 -10.269 1.00 3.22 N ATOM 103 CA ASN A 6 3.600 -0.128 -10.205 1.00 2.04 C ATOM 104 C ASN A 6 2.539 0.814 -10.765 1.00 60.14 C ATOM 105 O ASN A 6 2.740 2.024 -10.870 1.00 64.04 O ATOM 106 CB ASN A 6 3.257 -0.500 -8.761 1.00 14.32 C ATOM 107 CG ASN A 6 3.493 -1.969 -8.470 1.00 63.11 C ATOM 108 OD1 ASN A 6 2.654 -2.637 -7.865 1.00 42.32 O ATOM 109 ND2 ASN A 6 4.641 -2.480 -8.901 1.00 11.12 N ATOM 0 H ASN A 6 5.434 0.475 -9.386 1.00 3.22 H new ATOM 0 HA ASN A 6 3.614 -1.033 -10.813 1.00 2.04 H new ATOM 0 HB2 ASN A 6 3.858 0.103 -8.081 1.00 14.32 H new ATOM 0 HB3 ASN A 6 2.213 -0.257 -8.564 1.00 14.32 H new ATOM 0 HD21 ASN A 6 4.856 -3.463 -8.735 1.00 11.12 H new ATOM 0 HD22 ASN A 6 5.307 -1.889 -9.398 1.00 11.12 H new ATOM 116 N PRO A 7 1.380 0.247 -11.134 1.00 44.51 N ATOM 117 CA PRO A 7 0.264 1.018 -11.689 1.00 52.22 C ATOM 118 C PRO A 7 -0.394 1.917 -10.648 1.00 51.31 C ATOM 119 O PRO A 7 -0.879 3.003 -10.967 1.00 52.43 O ATOM 120 CB PRO A 7 -0.714 -0.062 -12.158 1.00 14.12 C ATOM 121 CG PRO A 7 -0.407 -1.246 -11.308 1.00 21.03 C ATOM 122 CD PRO A 7 1.071 -1.189 -11.037 1.00 41.10 C ATOM 0 HA PRO A 7 0.588 1.692 -12.482 1.00 52.22 H new ATOM 0 HB2 PRO A 7 -1.748 0.259 -12.032 1.00 14.12 H new ATOM 0 HB3 PRO A 7 -0.577 -0.288 -13.216 1.00 14.12 H new ATOM 0 HG2 PRO A 7 -0.976 -1.217 -10.378 1.00 21.03 H new ATOM 0 HG3 PRO A 7 -0.675 -2.172 -11.817 1.00 21.03 H new ATOM 0 HD2 PRO A 7 1.315 -1.587 -10.052 1.00 41.10 H new ATOM 0 HD3 PRO A 7 1.636 -1.772 -11.765 1.00 41.10 H new ATOM 130 N THR A 8 -0.407 1.459 -9.400 1.00 74.12 N ATOM 131 CA THR A 8 -1.006 2.221 -8.312 1.00 54.32 C ATOM 132 C THR A 8 -0.342 3.586 -8.166 1.00 74.24 C ATOM 133 O THR A 8 -0.908 4.502 -7.571 1.00 71.21 O ATOM 134 CB THR A 8 -0.902 1.467 -6.973 1.00 71.34 C ATOM 135 OG1 THR A 8 -1.810 2.031 -6.021 1.00 11.02 O ATOM 136 CG2 THR A 8 0.516 1.527 -6.427 1.00 44.31 C ATOM 0 H THR A 8 -0.009 0.563 -9.118 1.00 74.12 H new ATOM 0 HA THR A 8 -2.058 2.356 -8.563 1.00 54.32 H new ATOM 0 HB THR A 8 -1.163 0.423 -7.148 1.00 71.34 H new ATOM 0 HG1 THR A 8 -1.739 1.545 -5.173 1.00 11.02 H new ATOM 0 HG21 THR A 8 0.565 0.988 -5.481 1.00 44.31 H new ATOM 0 HG22 THR A 8 1.201 1.069 -7.141 1.00 44.31 H new ATOM 0 HG23 THR A 8 0.801 2.567 -6.267 1.00 44.31 H new ATOM 144 N GLY A 9 0.862 3.715 -8.715 1.00 30.41 N ATOM 145 CA GLY A 9 1.583 4.972 -8.635 1.00 71.41 C ATOM 146 C GLY A 9 0.750 6.148 -9.102 1.00 54.53 C ATOM 147 O GLY A 9 0.778 7.220 -8.495 1.00 35.50 O ATOM 0 H GLY A 9 1.351 2.972 -9.214 1.00 30.41 H new ATOM 0 HA2 GLY A 9 1.900 5.141 -7.606 1.00 71.41 H new ATOM 0 HA3 GLY A 9 2.487 4.908 -9.240 1.00 71.41 H new ATOM 151 N THR A 10 0.006 5.952 -10.187 1.00 32.25 N ATOM 152 CA THR A 10 -0.837 7.006 -10.737 1.00 22.02 C ATOM 153 C THR A 10 -2.093 7.201 -9.896 1.00 33.31 C ATOM 154 O THR A 10 -2.417 8.320 -9.497 1.00 73.15 O ATOM 155 CB THR A 10 -1.248 6.696 -12.189 1.00 5.42 C ATOM 156 OG1 THR A 10 -0.082 6.483 -12.993 1.00 1.32 O ATOM 157 CG2 THR A 10 -2.071 7.834 -12.772 1.00 52.45 C ATOM 0 H THR A 10 -0.029 5.072 -10.702 1.00 32.25 H new ATOM 0 HA THR A 10 -0.247 7.923 -10.722 1.00 22.02 H new ATOM 0 HB THR A 10 -1.857 5.792 -12.186 1.00 5.42 H new ATOM 0 HG1 THR A 10 -0.352 6.285 -13.914 1.00 1.32 H new ATOM 0 HG21 THR A 10 -2.350 7.593 -13.798 1.00 52.45 H new ATOM 0 HG22 THR A 10 -2.972 7.975 -12.175 1.00 52.45 H new ATOM 0 HG23 THR A 10 -1.482 8.751 -12.762 1.00 52.45 H new ATOM 165 N ILE A 11 -2.797 6.106 -9.629 1.00 64.50 N ATOM 166 CA ILE A 11 -4.017 6.157 -8.833 1.00 62.24 C ATOM 167 C ILE A 11 -3.768 6.831 -7.488 1.00 52.04 C ATOM 168 O ILE A 11 -4.442 7.798 -7.132 1.00 42.04 O ATOM 169 CB ILE A 11 -4.590 4.748 -8.591 1.00 13.24 C ATOM 170 CG1 ILE A 11 -4.933 4.077 -9.922 1.00 52.02 C ATOM 171 CG2 ILE A 11 -5.819 4.823 -7.697 1.00 54.52 C ATOM 172 CD1 ILE A 11 -3.918 3.043 -10.356 1.00 75.34 C ATOM 0 H ILE A 11 -2.543 5.173 -9.952 1.00 64.50 H new ATOM 0 HA ILE A 11 -4.741 6.742 -9.401 1.00 62.24 H new ATOM 0 HB ILE A 11 -3.834 4.146 -8.087 1.00 13.24 H new ATOM 0 HG12 ILE A 11 -5.911 3.602 -9.839 1.00 52.02 H new ATOM 0 HG13 ILE A 11 -5.014 4.841 -10.695 1.00 52.02 H new ATOM 0 HG21 ILE A 11 -6.213 3.820 -7.535 1.00 54.52 H new ATOM 0 HG22 ILE A 11 -5.545 5.265 -6.739 1.00 54.52 H new ATOM 0 HG23 ILE A 11 -6.580 5.439 -8.176 1.00 54.52 H new ATOM 0 HD11 ILE A 11 -4.225 2.608 -11.307 1.00 75.34 H new ATOM 0 HD12 ILE A 11 -2.943 3.516 -10.471 1.00 75.34 H new ATOM 0 HD13 ILE A 11 -3.853 2.258 -9.603 1.00 75.34 H new ATOM 184 N VAL A 12 -2.795 6.315 -6.745 1.00 24.22 N ATOM 185 CA VAL A 12 -2.454 6.868 -5.440 1.00 11.43 C ATOM 186 C VAL A 12 -2.169 8.363 -5.534 1.00 54.21 C ATOM 187 O VAL A 12 -2.415 9.114 -4.590 1.00 50.30 O ATOM 188 CB VAL A 12 -1.228 6.161 -4.832 1.00 71.25 C ATOM 189 CG1 VAL A 12 -0.815 6.831 -3.531 1.00 32.42 C ATOM 190 CG2 VAL A 12 -1.521 4.684 -4.613 1.00 5.25 C ATOM 0 H VAL A 12 -2.228 5.514 -7.025 1.00 24.22 H new ATOM 0 HA VAL A 12 -3.316 6.704 -4.793 1.00 11.43 H new ATOM 0 HB VAL A 12 -0.397 6.243 -5.533 1.00 71.25 H new ATOM 0 HG11 VAL A 12 0.053 6.317 -3.117 1.00 32.42 H new ATOM 0 HG12 VAL A 12 -0.562 7.874 -3.723 1.00 32.42 H new ATOM 0 HG13 VAL A 12 -1.639 6.783 -2.819 1.00 32.42 H new ATOM 0 HG21 VAL A 12 -0.645 4.199 -4.183 1.00 5.25 H new ATOM 0 HG22 VAL A 12 -2.365 4.578 -3.932 1.00 5.25 H new ATOM 0 HG23 VAL A 12 -1.763 4.216 -5.567 1.00 5.25 H new ATOM 200 N LYS A 13 -1.650 8.790 -6.680 1.00 61.42 N ATOM 201 CA LYS A 13 -1.333 10.196 -6.901 1.00 25.52 C ATOM 202 C LYS A 13 -2.597 11.001 -7.183 1.00 22.03 C ATOM 203 O LYS A 13 -2.702 12.166 -6.799 1.00 44.34 O ATOM 204 CB LYS A 13 -0.352 10.341 -8.066 1.00 44.53 C ATOM 205 CG LYS A 13 -0.943 11.047 -9.274 1.00 41.52 C ATOM 206 CD LYS A 13 0.067 11.161 -10.404 1.00 4.25 C ATOM 207 CE LYS A 13 1.160 12.167 -10.075 1.00 21.23 C ATOM 208 NZ LYS A 13 2.096 12.362 -11.216 1.00 64.51 N ATOM 0 H LYS A 13 -1.440 8.182 -7.471 1.00 61.42 H new ATOM 0 HA LYS A 13 -0.871 10.586 -5.994 1.00 25.52 H new ATOM 0 HB2 LYS A 13 0.524 10.893 -7.726 1.00 44.53 H new ATOM 0 HB3 LYS A 13 -0.008 9.351 -8.366 1.00 44.53 H new ATOM 0 HG2 LYS A 13 -1.820 10.501 -9.622 1.00 41.52 H new ATOM 0 HG3 LYS A 13 -1.281 12.042 -8.985 1.00 41.52 H new ATOM 0 HD2 LYS A 13 0.514 10.185 -10.594 1.00 4.25 H new ATOM 0 HD3 LYS A 13 -0.442 11.462 -11.320 1.00 4.25 H new ATOM 0 HE2 LYS A 13 0.707 13.122 -9.810 1.00 21.23 H new ATOM 0 HE3 LYS A 13 1.717 11.826 -9.203 1.00 21.23 H new ATOM 0 HZ1 LYS A 13 2.826 13.054 -10.952 1.00 64.51 H new ATOM 0 HZ2 LYS A 13 2.548 11.456 -11.453 1.00 64.51 H new ATOM 0 HZ3 LYS A 13 1.569 12.712 -12.041 1.00 64.51 H new ATOM 222 N LYS A 14 -3.556 10.372 -7.854 1.00 1.41 N ATOM 223 CA LYS A 14 -4.815 11.029 -8.185 1.00 70.21 C ATOM 224 C LYS A 14 -5.734 11.087 -6.969 1.00 53.44 C ATOM 225 O LYS A 14 -6.282 12.141 -6.643 1.00 12.23 O ATOM 226 CB LYS A 14 -5.513 10.291 -9.330 1.00 43.23 C ATOM 227 CG LYS A 14 -4.749 10.344 -10.642 1.00 71.12 C ATOM 228 CD LYS A 14 -4.449 11.775 -11.055 1.00 64.14 C ATOM 229 CE LYS A 14 -3.777 11.832 -12.419 1.00 53.01 C ATOM 230 NZ LYS A 14 -3.009 13.094 -12.607 1.00 30.23 N ATOM 0 H LYS A 14 -3.485 9.408 -8.179 1.00 1.41 H new ATOM 0 HA LYS A 14 -4.593 12.049 -8.500 1.00 70.21 H new ATOM 0 HB2 LYS A 14 -5.657 9.249 -9.045 1.00 43.23 H new ATOM 0 HB3 LYS A 14 -6.504 10.721 -9.478 1.00 43.23 H new ATOM 0 HG2 LYS A 14 -3.816 9.790 -10.543 1.00 71.12 H new ATOM 0 HG3 LYS A 14 -5.330 9.853 -11.423 1.00 71.12 H new ATOM 0 HD2 LYS A 14 -5.375 12.349 -11.080 1.00 64.14 H new ATOM 0 HD3 LYS A 14 -3.804 12.242 -10.311 1.00 64.14 H new ATOM 0 HE2 LYS A 14 -3.107 10.979 -12.530 1.00 53.01 H new ATOM 0 HE3 LYS A 14 -4.533 11.747 -13.200 1.00 53.01 H new ATOM 0 HZ1 LYS A 14 -2.566 13.094 -13.548 1.00 30.23 H new ATOM 0 HZ2 LYS A 14 -3.652 13.907 -12.527 1.00 30.23 H new ATOM 0 HZ3 LYS A 14 -2.271 13.163 -11.877 1.00 30.23 H new ATOM 244 N LEU A 15 -5.898 9.951 -6.302 1.00 73.51 N ATOM 245 CA LEU A 15 -6.750 9.873 -5.121 1.00 34.14 C ATOM 246 C LEU A 15 -6.303 10.873 -4.060 1.00 4.14 C ATOM 247 O LEU A 15 -7.119 11.401 -3.303 1.00 71.44 O ATOM 248 CB LEU A 15 -6.728 8.456 -4.544 1.00 14.21 C ATOM 249 CG LEU A 15 -7.698 7.458 -5.178 1.00 45.14 C ATOM 250 CD1 LEU A 15 -9.103 7.658 -4.633 1.00 1.22 C ATOM 251 CD2 LEU A 15 -7.687 7.595 -6.694 1.00 33.41 C ATOM 0 H LEU A 15 -5.452 9.070 -6.559 1.00 73.51 H new ATOM 0 HA LEU A 15 -7.768 10.121 -5.421 1.00 34.14 H new ATOM 0 HB2 LEU A 15 -5.717 8.061 -4.641 1.00 14.21 H new ATOM 0 HB3 LEU A 15 -6.945 8.516 -3.478 1.00 14.21 H new ATOM 0 HG LEU A 15 -7.372 6.450 -4.921 1.00 45.14 H new ATOM 0 HD11 LEU A 15 -9.779 6.939 -5.096 1.00 1.22 H new ATOM 0 HD12 LEU A 15 -9.099 7.509 -3.553 1.00 1.22 H new ATOM 0 HD13 LEU A 15 -9.440 8.670 -4.858 1.00 1.22 H new ATOM 0 HD21 LEU A 15 -8.383 6.878 -7.129 1.00 33.41 H new ATOM 0 HD22 LEU A 15 -7.988 8.606 -6.970 1.00 33.41 H new ATOM 0 HD23 LEU A 15 -6.683 7.400 -7.070 1.00 33.41 H new ATOM 263 N THR A 16 -5.000 11.132 -4.010 1.00 45.00 N ATOM 264 CA THR A 16 -4.443 12.070 -3.043 1.00 62.41 C ATOM 265 C THR A 16 -4.748 13.511 -3.436 1.00 34.53 C ATOM 266 O THR A 16 -4.862 14.386 -2.578 1.00 20.41 O ATOM 267 CB THR A 16 -2.918 11.899 -2.908 1.00 61.45 C ATOM 268 OG1 THR A 16 -2.611 10.575 -2.458 1.00 34.55 O ATOM 269 CG2 THR A 16 -2.343 12.917 -1.936 1.00 20.04 C ATOM 0 H THR A 16 -4.310 10.705 -4.628 1.00 45.00 H new ATOM 0 HA THR A 16 -4.912 11.850 -2.084 1.00 62.41 H new ATOM 0 HB THR A 16 -2.469 12.062 -3.888 1.00 61.45 H new ATOM 0 HG1 THR A 16 -2.309 10.033 -3.217 1.00 34.55 H new ATOM 0 HG21 THR A 16 -1.265 12.776 -1.857 1.00 20.04 H new ATOM 0 HG22 THR A 16 -2.552 13.924 -2.298 1.00 20.04 H new ATOM 0 HG23 THR A 16 -2.799 12.782 -0.955 1.00 20.04 H new ATOM 277 N GLN A 17 -4.881 13.749 -4.736 1.00 40.24 N ATOM 278 CA GLN A 17 -5.174 15.085 -5.241 1.00 42.45 C ATOM 279 C GLN A 17 -6.432 15.650 -4.590 1.00 71.23 C ATOM 280 O GLN A 17 -6.601 16.866 -4.494 1.00 31.45 O ATOM 281 CB GLN A 17 -5.342 15.053 -6.761 1.00 52.45 C ATOM 282 CG GLN A 17 -5.134 16.405 -7.425 1.00 40.12 C ATOM 283 CD GLN A 17 -4.816 16.287 -8.903 1.00 24.13 C ATOM 284 OE1 GLN A 17 -5.701 16.400 -9.751 1.00 64.02 O ATOM 285 NE2 GLN A 17 -3.546 16.058 -9.219 1.00 12.25 N ATOM 0 H GLN A 17 -4.791 13.035 -5.459 1.00 40.24 H new ATOM 0 HA GLN A 17 -4.335 15.733 -4.989 1.00 42.45 H new ATOM 0 HB2 GLN A 17 -4.634 14.338 -7.181 1.00 52.45 H new ATOM 0 HB3 GLN A 17 -6.342 14.690 -7.000 1.00 52.45 H new ATOM 0 HG2 GLN A 17 -6.032 17.010 -7.298 1.00 40.12 H new ATOM 0 HG3 GLN A 17 -4.322 16.931 -6.923 1.00 40.12 H new ATOM 0 HE21 GLN A 17 -2.845 15.971 -8.483 1.00 12.25 H new ATOM 0 HE22 GLN A 17 -3.272 15.969 -10.197 1.00 12.25 H new ATOM 294 N TYR A 18 -7.312 14.760 -4.146 1.00 32.32 N ATOM 295 CA TYR A 18 -8.557 15.169 -3.506 1.00 41.23 C ATOM 296 C TYR A 18 -8.412 15.178 -1.988 1.00 21.45 C ATOM 297 O TYR A 18 -9.090 15.934 -1.293 1.00 41.02 O ATOM 298 CB TYR A 18 -9.697 14.235 -3.916 1.00 24.12 C ATOM 299 CG TYR A 18 -9.968 14.227 -5.403 1.00 71.32 C ATOM 300 CD1 TYR A 18 -9.119 13.563 -6.280 1.00 43.44 C ATOM 301 CD2 TYR A 18 -11.073 14.883 -5.932 1.00 21.24 C ATOM 302 CE1 TYR A 18 -9.362 13.554 -7.640 1.00 72.33 C ATOM 303 CE2 TYR A 18 -11.325 14.877 -7.290 1.00 0.13 C ATOM 304 CZ TYR A 18 -10.467 14.211 -8.140 1.00 2.50 C ATOM 305 OH TYR A 18 -10.714 14.205 -9.494 1.00 23.33 O ATOM 0 H TYR A 18 -7.187 13.750 -4.217 1.00 32.32 H new ATOM 0 HA TYR A 18 -8.790 16.181 -3.836 1.00 41.23 H new ATOM 0 HB2 TYR A 18 -9.459 13.221 -3.593 1.00 24.12 H new ATOM 0 HB3 TYR A 18 -10.605 14.532 -3.391 1.00 24.12 H new ATOM 0 HD1 TYR A 18 -8.254 13.045 -5.892 1.00 43.44 H new ATOM 0 HD2 TYR A 18 -11.746 15.407 -5.270 1.00 21.24 H new ATOM 0 HE1 TYR A 18 -8.690 13.035 -8.308 1.00 72.33 H new ATOM 0 HE2 TYR A 18 -12.189 15.391 -7.684 1.00 0.13 H new ATOM 0 HH TYR A 18 -11.532 14.712 -9.680 1.00 23.33 H new ATOM 315 N GLU A 19 -7.522 14.330 -1.480 1.00 0.51 N ATOM 316 CA GLU A 19 -7.288 14.240 -0.043 1.00 64.15 C ATOM 317 C GLU A 19 -6.517 15.457 0.460 1.00 64.22 C ATOM 318 O GLU A 19 -6.770 15.955 1.557 1.00 21.32 O ATOM 319 CB GLU A 19 -6.517 12.961 0.290 1.00 33.43 C ATOM 320 CG GLU A 19 -7.253 11.689 -0.096 1.00 34.44 C ATOM 321 CD GLU A 19 -8.416 11.384 0.829 1.00 21.11 C ATOM 322 OE1 GLU A 19 -8.504 12.021 1.900 1.00 55.45 O ATOM 323 OE2 GLU A 19 -9.236 10.509 0.483 1.00 33.41 O ATOM 0 H GLU A 19 -6.952 13.697 -2.041 1.00 0.51 H new ATOM 0 HA GLU A 19 -8.256 14.213 0.457 1.00 64.15 H new ATOM 0 HB2 GLU A 19 -5.555 12.983 -0.221 1.00 33.43 H new ATOM 0 HB3 GLU A 19 -6.309 12.940 1.360 1.00 33.43 H new ATOM 0 HG2 GLU A 19 -7.621 11.783 -1.118 1.00 34.44 H new ATOM 0 HG3 GLU A 19 -6.555 10.852 -0.084 1.00 34.44 H new ATOM 330 N ILE A 20 -5.575 15.930 -0.350 1.00 31.42 N ATOM 331 CA ILE A 20 -4.768 17.088 0.013 1.00 63.24 C ATOM 332 C ILE A 20 -5.647 18.274 0.393 1.00 74.11 C ATOM 333 O ILE A 20 -5.280 19.085 1.242 1.00 0.02 O ATOM 334 CB ILE A 20 -3.833 17.505 -1.138 1.00 63.51 C ATOM 335 CG1 ILE A 20 -2.915 16.343 -1.525 1.00 22.04 C ATOM 336 CG2 ILE A 20 -3.014 18.724 -0.740 1.00 73.23 C ATOM 337 CD1 ILE A 20 -2.678 16.230 -3.014 1.00 75.44 C ATOM 0 H ILE A 20 -5.352 15.529 -1.261 1.00 31.42 H new ATOM 0 HA ILE A 20 -4.165 16.795 0.873 1.00 63.24 H new ATOM 0 HB ILE A 20 -4.441 17.767 -2.004 1.00 63.51 H new ATOM 0 HG12 ILE A 20 -1.956 16.465 -1.021 1.00 22.04 H new ATOM 0 HG13 ILE A 20 -3.349 15.411 -1.163 1.00 22.04 H new ATOM 0 HG21 ILE A 20 -2.358 19.006 -1.564 1.00 73.23 H new ATOM 0 HG22 ILE A 20 -3.684 19.552 -0.509 1.00 73.23 H new ATOM 0 HG23 ILE A 20 -2.413 18.488 0.138 1.00 73.23 H new ATOM 0 HD11 ILE A 20 -2.019 15.385 -3.214 1.00 75.44 H new ATOM 0 HD12 ILE A 20 -3.629 16.077 -3.523 1.00 75.44 H new ATOM 0 HD13 ILE A 20 -2.215 17.146 -3.379 1.00 75.44 H new ATOM 349 N ALA A 21 -6.812 18.367 -0.241 1.00 2.12 N ATOM 350 CA ALA A 21 -7.746 19.452 0.034 1.00 72.43 C ATOM 351 C ALA A 21 -8.014 19.580 1.529 1.00 3.54 C ATOM 352 O ALA A 21 -8.012 20.683 2.077 1.00 51.01 O ATOM 353 CB ALA A 21 -9.049 19.229 -0.720 1.00 50.32 C ATOM 0 H ALA A 21 -7.131 17.704 -0.948 1.00 2.12 H new ATOM 0 HA ALA A 21 -7.294 20.383 -0.308 1.00 72.43 H new ATOM 0 HB1 ALA A 21 -9.738 20.046 -0.506 1.00 50.32 H new ATOM 0 HB2 ALA A 21 -8.848 19.195 -1.791 1.00 50.32 H new ATOM 0 HB3 ALA A 21 -9.495 18.286 -0.404 1.00 50.32 H new ATOM 359 N TRP A 22 -8.244 18.448 2.184 1.00 45.10 N ATOM 360 CA TRP A 22 -8.514 18.435 3.617 1.00 5.32 C ATOM 361 C TRP A 22 -7.438 19.199 4.381 1.00 44.53 C ATOM 362 O TRP A 22 -7.740 19.983 5.281 1.00 23.12 O ATOM 363 CB TRP A 22 -8.595 16.996 4.129 1.00 44.11 C ATOM 364 CG TRP A 22 -8.753 16.903 5.616 1.00 24.44 C ATOM 365 CD1 TRP A 22 -7.757 16.943 6.550 1.00 31.45 C ATOM 366 CD2 TRP A 22 -9.979 16.751 6.340 1.00 3.41 C ATOM 367 NE1 TRP A 22 -8.291 16.825 7.811 1.00 4.34 N ATOM 368 CE2 TRP A 22 -9.652 16.708 7.710 1.00 65.35 C ATOM 369 CE3 TRP A 22 -11.321 16.651 5.965 1.00 71.11 C ATOM 370 CZ2 TRP A 22 -10.618 16.567 8.701 1.00 34.54 C ATOM 371 CZ3 TRP A 22 -12.279 16.510 6.951 1.00 54.55 C ATOM 372 CH2 TRP A 22 -11.925 16.470 8.306 1.00 43.25 C ATOM 0 H TRP A 22 -8.249 17.527 1.746 1.00 45.10 H new ATOM 0 HA TRP A 22 -9.472 18.928 3.785 1.00 5.32 H new ATOM 0 HB2 TRP A 22 -9.435 16.494 3.649 1.00 44.11 H new ATOM 0 HB3 TRP A 22 -7.693 16.461 3.832 1.00 44.11 H new ATOM 0 HD1 TRP A 22 -6.705 17.051 6.330 1.00 31.45 H new ATOM 0 HE1 TRP A 22 -7.760 16.825 8.682 1.00 4.34 H new ATOM 0 HE3 TRP A 22 -11.605 16.683 4.923 1.00 71.11 H new ATOM 0 HZ2 TRP A 22 -10.346 16.535 9.746 1.00 34.54 H new ATOM 0 HZ3 TRP A 22 -13.319 16.429 6.672 1.00 54.55 H new ATOM 0 HH2 TRP A 22 -12.698 16.361 9.053 1.00 43.25 H new ATOM 383 N PHE A 23 -6.181 18.967 4.016 1.00 51.34 N ATOM 384 CA PHE A 23 -5.060 19.634 4.667 1.00 1.05 C ATOM 385 C PHE A 23 -4.934 21.078 4.190 1.00 22.13 C ATOM 386 O PHE A 23 -4.470 21.949 4.926 1.00 11.23 O ATOM 387 CB PHE A 23 -3.759 18.878 4.391 1.00 43.12 C ATOM 388 CG PHE A 23 -2.525 19.702 4.625 1.00 11.32 C ATOM 389 CD1 PHE A 23 -1.860 20.296 3.564 1.00 34.33 C ATOM 390 CD2 PHE A 23 -2.030 19.883 5.907 1.00 50.24 C ATOM 391 CE1 PHE A 23 -0.725 21.055 3.777 1.00 51.15 C ATOM 392 CE2 PHE A 23 -0.896 20.642 6.125 1.00 24.20 C ATOM 393 CZ PHE A 23 -0.242 21.227 5.059 1.00 44.44 C ATOM 0 H PHE A 23 -5.914 18.322 3.273 1.00 51.34 H new ATOM 0 HA PHE A 23 -5.247 19.640 5.741 1.00 1.05 H new ATOM 0 HB2 PHE A 23 -3.721 17.993 5.026 1.00 43.12 H new ATOM 0 HB3 PHE A 23 -3.763 18.529 3.358 1.00 43.12 H new ATOM 0 HD1 PHE A 23 -2.233 20.164 2.559 1.00 34.33 H new ATOM 0 HD2 PHE A 23 -2.536 19.426 6.745 1.00 50.24 H new ATOM 0 HE1 PHE A 23 -0.216 21.513 2.942 1.00 51.15 H new ATOM 0 HE2 PHE A 23 -0.521 20.778 7.129 1.00 24.20 H new ATOM 0 HZ PHE A 23 0.646 21.818 5.228 1.00 44.44 H new ATOM 403 N LYS A 24 -5.349 21.324 2.952 1.00 33.04 N ATOM 404 CA LYS A 24 -5.284 22.661 2.375 1.00 55.23 C ATOM 405 C LYS A 24 -6.144 23.639 3.169 1.00 3.44 C ATOM 406 O LYS A 24 -5.848 24.832 3.230 1.00 71.02 O ATOM 407 CB LYS A 24 -5.744 22.631 0.915 1.00 11.33 C ATOM 408 CG LYS A 24 -5.691 23.987 0.233 1.00 44.30 C ATOM 409 CD LYS A 24 -4.351 24.217 -0.446 1.00 50.24 C ATOM 410 CE LYS A 24 -4.156 25.680 -0.813 1.00 41.41 C ATOM 411 NZ LYS A 24 -5.029 26.089 -1.948 1.00 12.00 N ATOM 0 H LYS A 24 -5.734 20.614 2.329 1.00 33.04 H new ATOM 0 HA LYS A 24 -4.248 22.998 2.417 1.00 55.23 H new ATOM 0 HB2 LYS A 24 -5.120 21.930 0.361 1.00 11.33 H new ATOM 0 HB3 LYS A 24 -6.765 22.252 0.872 1.00 11.33 H new ATOM 0 HG2 LYS A 24 -6.490 24.056 -0.505 1.00 44.30 H new ATOM 0 HG3 LYS A 24 -5.867 24.772 0.968 1.00 44.30 H new ATOM 0 HD2 LYS A 24 -3.547 23.897 0.216 1.00 50.24 H new ATOM 0 HD3 LYS A 24 -4.287 23.604 -1.345 1.00 50.24 H new ATOM 0 HE2 LYS A 24 -4.372 26.304 0.054 1.00 41.41 H new ATOM 0 HE3 LYS A 24 -3.113 25.852 -1.077 1.00 41.41 H new ATOM 0 HZ1 LYS A 24 -5.007 27.124 -2.047 1.00 12.00 H new ATOM 0 HZ2 LYS A 24 -4.686 25.650 -2.826 1.00 12.00 H new ATOM 0 HZ3 LYS A 24 -6.005 25.779 -1.765 1.00 12.00 H new ATOM 425 N ASN A 25 -7.208 23.126 3.779 1.00 64.15 N ATOM 426 CA ASN A 25 -8.109 23.955 4.571 1.00 71.35 C ATOM 427 C ASN A 25 -7.524 24.227 5.953 1.00 32.21 C ATOM 428 O ASN A 25 -8.025 25.071 6.696 1.00 1.04 O ATOM 429 CB ASN A 25 -9.473 23.275 4.706 1.00 12.22 C ATOM 430 CG ASN A 25 -10.257 23.287 3.408 1.00 42.21 C ATOM 431 OD1 ASN A 25 -10.668 24.344 2.928 1.00 64.44 O ATOM 432 ND2 ASN A 25 -10.468 22.109 2.833 1.00 23.45 N ATOM 0 H ASN A 25 -7.467 22.140 3.740 1.00 64.15 H new ATOM 0 HA ASN A 25 -8.235 24.907 4.056 1.00 71.35 H new ATOM 0 HB2 ASN A 25 -9.331 22.245 5.032 1.00 12.22 H new ATOM 0 HB3 ASN A 25 -10.051 23.778 5.481 1.00 12.22 H new ATOM 0 HD21 ASN A 25 -10.989 22.055 1.958 1.00 23.45 H new ATOM 0 HD22 ASN A 25 -10.109 21.258 3.266 1.00 23.45 H new ATOM 439 N LYS A 26 -6.460 23.506 6.292 1.00 54.33 N ATOM 440 CA LYS A 26 -5.805 23.670 7.584 1.00 64.14 C ATOM 441 C LYS A 26 -4.651 24.663 7.486 1.00 10.13 C ATOM 442 O LYS A 26 -4.340 25.365 8.449 1.00 12.11 O ATOM 443 CB LYS A 26 -5.289 22.321 8.091 1.00 10.44 C ATOM 444 CG LYS A 26 -6.290 21.190 7.935 1.00 22.41 C ATOM 445 CD LYS A 26 -7.512 21.401 8.813 1.00 72.04 C ATOM 446 CE LYS A 26 -7.636 20.312 9.867 1.00 75.20 C ATOM 447 NZ LYS A 26 -8.699 20.623 10.863 1.00 22.22 N ATOM 0 H LYS A 26 -6.033 22.802 5.689 1.00 54.33 H new ATOM 0 HA LYS A 26 -6.539 24.060 8.289 1.00 64.14 H new ATOM 0 HB2 LYS A 26 -4.377 22.065 7.552 1.00 10.44 H new ATOM 0 HB3 LYS A 26 -5.022 22.416 9.143 1.00 10.44 H new ATOM 0 HG2 LYS A 26 -6.599 21.117 6.892 1.00 22.41 H new ATOM 0 HG3 LYS A 26 -5.814 20.244 8.193 1.00 22.41 H new ATOM 0 HD2 LYS A 26 -7.448 22.374 9.300 1.00 72.04 H new ATOM 0 HD3 LYS A 26 -8.409 21.413 8.193 1.00 72.04 H new ATOM 0 HE2 LYS A 26 -7.859 19.361 9.383 1.00 75.20 H new ATOM 0 HE3 LYS A 26 -6.682 20.192 10.380 1.00 75.20 H new ATOM 0 HZ1 LYS A 26 -8.752 19.857 11.564 1.00 22.22 H new ATOM 0 HZ2 LYS A 26 -8.474 21.517 11.344 1.00 22.22 H new ATOM 0 HZ3 LYS A 26 -9.614 20.712 10.377 1.00 22.22 H new ATOM 461 N HIS A 27 -4.020 24.718 6.317 1.00 14.14 N ATOM 462 CA HIS A 27 -2.902 25.628 6.094 1.00 32.31 C ATOM 463 C HIS A 27 -2.975 26.247 4.702 1.00 55.32 C ATOM 464 O HIS A 27 -2.814 27.456 4.540 1.00 15.23 O ATOM 465 CB HIS A 27 -1.574 24.889 6.267 1.00 15.43 C ATOM 466 CG HIS A 27 -1.445 24.191 7.586 1.00 71.12 C ATOM 467 ND1 HIS A 27 -1.996 22.952 7.839 1.00 50.44 N ATOM 468 CD2 HIS A 27 -0.821 24.564 8.728 1.00 72.33 C ATOM 469 CE1 HIS A 27 -1.718 22.594 9.080 1.00 52.45 C ATOM 470 NE2 HIS A 27 -1.006 23.555 9.641 1.00 62.33 N ATOM 0 H HIS A 27 -4.264 24.144 5.510 1.00 14.14 H new ATOM 0 HA HIS A 27 -2.963 26.428 6.832 1.00 32.31 H new ATOM 0 HB2 HIS A 27 -1.468 24.157 5.466 1.00 15.43 H new ATOM 0 HB3 HIS A 27 -0.755 25.600 6.160 1.00 15.43 H new ATOM 0 HD2 HIS A 27 -0.279 25.484 8.891 1.00 72.33 H new ATOM 0 HE1 HIS A 27 -2.021 21.673 9.555 1.00 52.45 H new ATOM 0 HE2 HIS A 27 -0.651 23.549 10.597 1.00 62.33 H new ATOM 478 N GLY A 28 -3.219 25.410 3.698 1.00 21.53 N ATOM 479 CA GLY A 28 -3.308 25.893 2.333 1.00 12.41 C ATOM 480 C GLY A 28 -2.024 25.678 1.557 1.00 52.43 C ATOM 481 O GLY A 28 -1.721 26.425 0.626 1.00 41.11 O ATOM 0 H GLY A 28 -3.357 24.405 3.806 1.00 21.53 H new ATOM 0 HA2 GLY A 28 -4.126 25.384 1.823 1.00 12.41 H new ATOM 0 HA3 GLY A 28 -3.550 26.956 2.342 1.00 12.41 H new ATOM 485 N TYR A 29 -1.267 24.657 1.940 1.00 20.42 N ATOM 486 CA TYR A 29 -0.006 24.348 1.276 1.00 12.11 C ATOM 487 C TYR A 29 0.021 22.897 0.806 1.00 21.11 C ATOM 488 O TYR A 29 -0.982 22.188 0.885 1.00 33.33 O ATOM 489 CB TYR A 29 1.169 24.613 2.219 1.00 61.24 C ATOM 490 CG TYR A 29 1.507 26.079 2.369 1.00 75.12 C ATOM 491 CD1 TYR A 29 0.649 26.944 3.038 1.00 4.00 C ATOM 492 CD2 TYR A 29 2.681 26.599 1.841 1.00 45.51 C ATOM 493 CE1 TYR A 29 0.953 28.285 3.177 1.00 21.42 C ATOM 494 CE2 TYR A 29 2.994 27.938 1.977 1.00 50.24 C ATOM 495 CZ TYR A 29 2.127 28.777 2.645 1.00 34.32 C ATOM 496 OH TYR A 29 2.434 30.111 2.781 1.00 13.22 O ATOM 0 H TYR A 29 -1.504 24.028 2.707 1.00 20.42 H new ATOM 0 HA TYR A 29 0.084 24.995 0.403 1.00 12.11 H new ATOM 0 HB2 TYR A 29 0.936 24.200 3.201 1.00 61.24 H new ATOM 0 HB3 TYR A 29 2.047 24.082 1.850 1.00 61.24 H new ATOM 0 HD1 TYR A 29 -0.271 26.562 3.456 1.00 4.00 H new ATOM 0 HD2 TYR A 29 3.361 25.946 1.315 1.00 45.51 H new ATOM 0 HE1 TYR A 29 0.275 28.944 3.699 1.00 21.42 H new ATOM 0 HE2 TYR A 29 3.913 28.325 1.562 1.00 50.24 H new ATOM 0 HH TYR A 29 3.296 30.294 2.351 1.00 13.22 H new ATOM 506 N TYR A 30 1.177 22.462 0.317 1.00 2.13 N ATOM 507 CA TYR A 30 1.337 21.096 -0.168 1.00 13.34 C ATOM 508 C TYR A 30 2.752 20.589 0.089 1.00 44.00 C ATOM 509 O TYR A 30 2.966 19.582 0.765 1.00 51.23 O ATOM 510 CB TYR A 30 1.020 21.023 -1.662 1.00 52.22 C ATOM 511 CG TYR A 30 -0.101 21.944 -2.089 1.00 61.14 C ATOM 512 CD1 TYR A 30 -1.400 21.471 -2.226 1.00 55.22 C ATOM 513 CD2 TYR A 30 0.140 23.286 -2.357 1.00 75.32 C ATOM 514 CE1 TYR A 30 -2.428 22.308 -2.617 1.00 4.42 C ATOM 515 CE2 TYR A 30 -0.882 24.130 -2.747 1.00 4.51 C ATOM 516 CZ TYR A 30 -2.163 23.637 -2.876 1.00 13.25 C ATOM 517 OH TYR A 30 -3.183 24.475 -3.265 1.00 0.21 O ATOM 0 H TYR A 30 2.017 23.036 0.246 1.00 2.13 H new ATOM 0 HA TYR A 30 0.639 20.460 0.376 1.00 13.34 H new ATOM 0 HB2 TYR A 30 1.918 21.271 -2.228 1.00 52.22 H new ATOM 0 HB3 TYR A 30 0.754 19.998 -1.919 1.00 52.22 H new ATOM 0 HD1 TYR A 30 -1.610 20.431 -2.023 1.00 55.22 H new ATOM 0 HD2 TYR A 30 1.142 23.676 -2.259 1.00 75.32 H new ATOM 0 HE1 TYR A 30 -3.432 21.924 -2.719 1.00 4.42 H new ATOM 0 HE2 TYR A 30 -0.678 25.171 -2.950 1.00 4.51 H new ATOM 0 HH TYR A 30 -2.829 25.378 -3.407 1.00 0.21 H new ATOM 527 N PRO A 31 3.745 21.303 -0.463 1.00 13.12 N ATOM 528 CA PRO A 31 5.158 20.946 -0.307 1.00 40.35 C ATOM 529 C PRO A 31 5.659 21.167 1.116 1.00 54.22 C ATOM 530 O PRO A 31 4.868 21.375 2.036 1.00 2.23 O ATOM 531 CB PRO A 31 5.871 21.891 -1.278 1.00 2.11 C ATOM 532 CG PRO A 31 4.958 23.061 -1.407 1.00 4.42 C ATOM 533 CD PRO A 31 3.563 22.514 -1.280 1.00 44.35 C ATOM 0 HA PRO A 31 5.336 19.890 -0.509 1.00 40.35 H new ATOM 0 HB2 PRO A 31 6.846 22.190 -0.895 1.00 2.11 H new ATOM 0 HB3 PRO A 31 6.041 21.413 -2.243 1.00 2.11 H new ATOM 0 HG2 PRO A 31 5.159 23.800 -0.632 1.00 4.42 H new ATOM 0 HG3 PRO A 31 5.096 23.560 -2.366 1.00 4.42 H new ATOM 0 HD2 PRO A 31 2.894 23.227 -0.798 1.00 44.35 H new ATOM 0 HD3 PRO A 31 3.132 22.281 -2.254 1.00 44.35 H new ATOM 541 N TRP A 32 6.975 21.121 1.289 1.00 55.13 N ATOM 542 CA TRP A 32 7.580 21.317 2.601 1.00 21.11 C ATOM 543 C TRP A 32 7.712 22.801 2.924 1.00 42.24 C ATOM 544 O TRP A 32 8.262 23.173 3.959 1.00 4.05 O ATOM 545 CB TRP A 32 8.953 20.646 2.657 1.00 25.10 C ATOM 546 CG TRP A 32 10.050 21.487 2.077 1.00 53.32 C ATOM 547 CD1 TRP A 32 10.912 22.295 2.761 1.00 5.12 C ATOM 548 CD2 TRP A 32 10.399 21.605 0.693 1.00 32.03 C ATOM 549 NE1 TRP A 32 11.777 22.908 1.886 1.00 31.23 N ATOM 550 CE2 TRP A 32 11.483 22.500 0.612 1.00 41.51 C ATOM 551 CE3 TRP A 32 9.902 21.040 -0.484 1.00 65.33 C ATOM 552 CZ2 TRP A 32 12.076 22.843 -0.600 1.00 63.54 C ATOM 553 CZ3 TRP A 32 10.492 21.380 -1.687 1.00 0.42 C ATOM 554 CH2 TRP A 32 11.570 22.274 -1.738 1.00 0.24 C ATOM 0 H TRP A 32 7.643 20.950 0.538 1.00 55.13 H new ATOM 0 HA TRP A 32 6.929 20.859 3.346 1.00 21.11 H new ATOM 0 HB2 TRP A 32 9.193 20.413 3.694 1.00 25.10 H new ATOM 0 HB3 TRP A 32 8.909 19.699 2.120 1.00 25.10 H new ATOM 0 HD1 TRP A 32 10.914 22.432 3.832 1.00 5.12 H new ATOM 0 HE1 TRP A 32 12.517 23.561 2.144 1.00 31.23 H new ATOM 0 HE3 TRP A 32 9.072 20.350 -0.455 1.00 65.33 H new ATOM 0 HZ2 TRP A 32 12.906 23.533 -0.641 1.00 63.54 H new ATOM 0 HZ3 TRP A 32 10.116 20.949 -2.603 1.00 0.42 H new ATOM 0 HH2 TRP A 32 12.010 22.519 -2.693 1.00 0.24 H new ATOM 565 N GLU A 33 7.204 23.644 2.030 1.00 1.31 N ATOM 566 CA GLU A 33 7.267 25.088 2.222 1.00 50.55 C ATOM 567 C GLU A 33 6.077 25.581 3.040 1.00 3.15 C ATOM 568 O GLU A 33 5.430 26.565 2.683 1.00 15.51 O ATOM 569 CB GLU A 33 7.300 25.803 0.869 1.00 3.52 C ATOM 570 CG GLU A 33 8.288 25.199 -0.115 1.00 34.21 C ATOM 571 CD GLU A 33 8.186 25.815 -1.497 1.00 12.24 C ATOM 572 OE1 GLU A 33 7.395 25.303 -2.317 1.00 43.40 O ATOM 573 OE2 GLU A 33 8.896 26.808 -1.758 1.00 1.34 O ATOM 0 H GLU A 33 6.745 23.352 1.167 1.00 1.31 H new ATOM 0 HA GLU A 33 8.182 25.316 2.769 1.00 50.55 H new ATOM 0 HB2 GLU A 33 6.302 25.779 0.430 1.00 3.52 H new ATOM 0 HB3 GLU A 33 7.553 26.851 1.028 1.00 3.52 H new ATOM 0 HG2 GLU A 33 9.301 25.333 0.265 1.00 34.21 H new ATOM 0 HG3 GLU A 33 8.114 24.125 -0.186 1.00 34.21 H new ATOM 580 N ILE A 34 5.796 24.889 4.139 1.00 2.45 N ATOM 581 CA ILE A 34 4.686 25.256 5.009 1.00 15.32 C ATOM 582 C ILE A 34 5.160 26.125 6.170 1.00 74.34 C ATOM 583 O ILE A 34 6.155 25.830 6.832 1.00 34.21 O ATOM 584 CB ILE A 34 3.976 24.011 5.572 1.00 74.44 C ATOM 585 CG1 ILE A 34 3.479 23.121 4.430 1.00 22.22 C ATOM 586 CG2 ILE A 34 2.820 24.421 6.472 1.00 73.03 C ATOM 587 CD1 ILE A 34 3.464 21.648 4.775 1.00 50.00 C ATOM 0 H ILE A 34 6.322 24.071 4.448 1.00 2.45 H new ATOM 0 HA ILE A 34 3.982 25.821 4.399 1.00 15.32 H new ATOM 0 HB ILE A 34 4.690 23.442 6.168 1.00 74.44 H new ATOM 0 HG12 ILE A 34 2.472 23.431 4.151 1.00 22.22 H new ATOM 0 HG13 ILE A 34 4.114 23.275 3.557 1.00 22.22 H new ATOM 0 HG21 ILE A 34 2.329 23.530 6.862 1.00 73.03 H new ATOM 0 HG22 ILE A 34 3.199 25.019 7.301 1.00 73.03 H new ATOM 0 HG23 ILE A 34 2.103 25.009 5.899 1.00 73.03 H new ATOM 0 HD11 ILE A 34 3.101 21.078 3.920 1.00 50.00 H new ATOM 0 HD12 ILE A 34 4.474 21.323 5.026 1.00 50.00 H new ATOM 0 HD13 ILE A 34 2.807 21.481 5.628 1.00 50.00 H new ATOM 599 N PRO A 35 4.431 27.221 6.424 1.00 14.43 N ATOM 600 CA PRO A 35 4.756 28.154 7.507 1.00 10.41 C ATOM 601 C PRO A 35 4.510 27.551 8.886 1.00 54.13 C ATOM 602 O PRO A 35 4.241 26.356 9.012 1.00 54.43 O ATOM 603 CB PRO A 35 3.806 29.329 7.260 1.00 5.42 C ATOM 604 CG PRO A 35 2.657 28.738 6.519 1.00 1.41 C ATOM 605 CD PRO A 35 3.232 27.635 5.675 1.00 21.31 C ATOM 0 HA PRO A 35 5.810 28.432 7.503 1.00 10.41 H new ATOM 0 HB2 PRO A 35 3.482 29.780 8.198 1.00 5.42 H new ATOM 0 HB3 PRO A 35 4.290 30.114 6.679 1.00 5.42 H new ATOM 0 HG2 PRO A 35 1.906 28.351 7.208 1.00 1.41 H new ATOM 0 HG3 PRO A 35 2.165 29.488 5.899 1.00 1.41 H new ATOM 0 HD2 PRO A 35 2.528 26.811 5.556 1.00 21.31 H new ATOM 0 HD3 PRO A 35 3.485 27.985 4.674 1.00 21.31 H new ATOM 613 N ARG A 36 4.603 28.385 9.917 1.00 70.34 N ATOM 614 CA ARG A 36 4.391 27.933 11.286 1.00 32.43 C ATOM 615 C ARG A 36 3.966 29.093 12.182 1.00 73.51 C ATOM 616 O ARG A 36 4.174 30.259 11.845 1.00 71.31 O ATOM 617 CB ARG A 36 5.665 27.290 11.837 1.00 60.41 C ATOM 618 CG ARG A 36 6.888 28.188 11.749 1.00 14.54 C ATOM 619 CD ARG A 36 8.037 27.498 11.031 1.00 34.14 C ATOM 620 NE ARG A 36 8.795 26.627 11.925 1.00 64.44 N ATOM 621 CZ ARG A 36 9.839 25.903 11.534 1.00 75.21 C ATOM 622 NH1 ARG A 36 10.245 25.946 10.273 1.00 52.44 N ATOM 623 NH2 ARG A 36 10.478 25.134 12.406 1.00 70.20 N ATOM 0 H ARG A 36 4.824 29.377 9.830 1.00 70.34 H new ATOM 0 HA ARG A 36 3.592 27.191 11.277 1.00 32.43 H new ATOM 0 HB2 ARG A 36 5.501 27.014 12.879 1.00 60.41 H new ATOM 0 HB3 ARG A 36 5.862 26.368 11.290 1.00 60.41 H new ATOM 0 HG2 ARG A 36 6.629 29.107 11.223 1.00 14.54 H new ATOM 0 HG3 ARG A 36 7.204 28.473 12.752 1.00 14.54 H new ATOM 0 HD2 ARG A 36 7.646 26.912 10.199 1.00 34.14 H new ATOM 0 HD3 ARG A 36 8.703 28.249 10.606 1.00 34.14 H new ATOM 0 HE ARG A 36 8.508 26.571 12.902 1.00 64.44 H new ATOM 0 HH11 ARG A 36 9.756 26.536 9.600 1.00 52.44 H new ATOM 0 HH12 ARG A 36 11.046 25.389 9.976 1.00 52.44 H new ATOM 0 HH21 ARG A 36 10.168 25.098 13.377 1.00 70.20 H new ATOM 0 HH22 ARG A 36 11.279 24.579 12.105 1.00 70.20 H new ATOM 637 N CYS A 37 3.369 28.764 13.323 1.00 43.44 N ATOM 638 CA CYS A 37 2.913 29.779 14.266 1.00 24.24 C ATOM 639 C CYS A 37 3.532 29.558 15.643 1.00 71.21 C ATOM 640 O CYS A 37 4.513 28.828 15.784 1.00 53.35 O ATOM 641 CB CYS A 37 1.388 29.760 14.370 1.00 33.43 C ATOM 642 SG CYS A 37 0.551 30.795 13.147 1.00 43.13 S ATOM 0 H CYS A 37 3.190 27.804 13.617 1.00 43.44 H new ATOM 0 HA CYS A 37 3.232 30.753 13.896 1.00 24.24 H new ATOM 0 HB2 CYS A 37 1.040 28.733 14.260 1.00 33.43 H new ATOM 0 HB3 CYS A 37 1.099 30.089 15.368 1.00 33.43 H new ATOM 0 HG CYS A 37 -0.735 30.711 13.315 1.00 43.13 H new TER 648 CYS A 37