USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=10 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= 0.639 (180deg=0) USER MOD Set 1.2: A 30 TYR OH : rot 180:sc= -0.184 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 144:sc= 0.0402 (180deg=-0.143) USER MOD Single : A 2 LYS NZ :NH3+ -110:sc= 0.19 (180deg=-0.000831) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 ASN : amide:sc= -2.54 K(o=-2.5,f=-6.5!) USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.993 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 101:sc= 1.3 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=-0.00711 X(o=-0.0071,f=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= -1.03 K(o=-1,f=-3.8) 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 7.618 -0.834 -0.023 1.00 50.13 N ATOM 2 CA MET A 1 6.273 -0.449 -0.434 1.00 73.13 C ATOM 3 C MET A 1 6.298 0.855 -1.225 1.00 70.01 C ATOM 4 O MET A 1 7.363 1.419 -1.479 1.00 73.42 O ATOM 5 CB MET A 1 5.366 -0.300 0.789 1.00 72.13 C ATOM 6 CG MET A 1 5.944 0.601 1.868 1.00 70.11 C ATOM 7 SD MET A 1 4.670 1.439 2.830 1.00 75.52 S ATOM 8 CE MET A 1 4.101 0.101 3.876 1.00 30.32 C ATOM 0 H1 MET A 1 7.581 -1.274 0.919 1.00 50.13 H new ATOM 0 H2 MET A 1 8.009 -1.513 -0.707 1.00 50.13 H new ATOM 0 H3 MET A 1 8.225 0.010 0.013 1.00 50.13 H new ATOM 0 HA MET A 1 5.878 -1.235 -1.077 1.00 73.13 H new ATOM 0 HB2 MET A 1 4.403 0.100 0.471 1.00 72.13 H new ATOM 0 HB3 MET A 1 5.177 -1.286 1.213 1.00 72.13 H new ATOM 0 HG2 MET A 1 6.567 0.007 2.537 1.00 70.11 H new ATOM 0 HG3 MET A 1 6.593 1.345 1.406 1.00 70.11 H new ATOM 0 HE1 MET A 1 3.309 0.463 4.531 1.00 30.32 H new ATOM 0 HE2 MET A 1 3.717 -0.708 3.255 1.00 30.32 H new ATOM 0 HE3 MET A 1 4.931 -0.267 4.479 1.00 30.32 H new ATOM 18 N LYS A 2 5.119 1.330 -1.612 1.00 70.12 N ATOM 19 CA LYS A 2 5.005 2.568 -2.374 1.00 11.25 C ATOM 20 C LYS A 2 5.859 2.511 -3.636 1.00 54.13 C ATOM 21 O LYS A 2 6.814 3.273 -3.787 1.00 11.22 O ATOM 22 CB LYS A 2 5.428 3.761 -1.513 1.00 34.12 C ATOM 23 CG LYS A 2 4.657 3.873 -0.209 1.00 3.14 C ATOM 24 CD LYS A 2 5.304 4.872 0.737 1.00 71.32 C ATOM 25 CE LYS A 2 4.260 5.673 1.500 1.00 24.22 C ATOM 26 NZ LYS A 2 3.458 4.811 2.412 1.00 12.51 N ATOM 0 H LYS A 2 4.228 0.876 -1.410 1.00 70.12 H new ATOM 0 HA LYS A 2 3.962 2.690 -2.667 1.00 11.25 H new ATOM 0 HB2 LYS A 2 6.492 3.679 -1.291 1.00 34.12 H new ATOM 0 HB3 LYS A 2 5.292 4.678 -2.086 1.00 34.12 H new ATOM 0 HG2 LYS A 2 3.631 4.178 -0.417 1.00 3.14 H new ATOM 0 HG3 LYS A 2 4.608 2.895 0.271 1.00 3.14 H new ATOM 0 HD2 LYS A 2 5.946 4.344 1.442 1.00 71.32 H new ATOM 0 HD3 LYS A 2 5.942 5.550 0.171 1.00 71.32 H new ATOM 0 HE2 LYS A 2 4.753 6.454 2.079 1.00 24.22 H new ATOM 0 HE3 LYS A 2 3.596 6.171 0.793 1.00 24.22 H new ATOM 0 HZ1 LYS A 2 2.487 4.729 2.048 1.00 12.51 H new ATOM 0 HZ2 LYS A 2 3.889 3.866 2.465 1.00 12.51 H new ATOM 0 HZ3 LYS A 2 3.437 5.235 3.361 1.00 12.51 H new ATOM 40 N PHE A 3 5.507 1.604 -4.542 1.00 43.41 N ATOM 41 CA PHE A 3 6.241 1.449 -5.792 1.00 63.35 C ATOM 42 C PHE A 3 6.070 2.678 -6.681 1.00 34.44 C ATOM 43 O PHE A 3 5.184 3.503 -6.455 1.00 31.51 O ATOM 44 CB PHE A 3 5.766 0.198 -6.535 1.00 51.33 C ATOM 45 CG PHE A 3 6.431 -1.065 -6.069 1.00 70.10 C ATOM 46 CD1 PHE A 3 7.038 -1.919 -6.975 1.00 71.34 C ATOM 47 CD2 PHE A 3 6.449 -1.399 -4.724 1.00 52.43 C ATOM 48 CE1 PHE A 3 7.651 -3.083 -6.550 1.00 2.43 C ATOM 49 CE2 PHE A 3 7.061 -2.560 -4.293 1.00 31.23 C ATOM 50 CZ PHE A 3 7.662 -3.404 -5.207 1.00 13.24 C ATOM 0 H PHE A 3 4.719 0.966 -4.434 1.00 43.41 H new ATOM 0 HA PHE A 3 7.299 1.341 -5.552 1.00 63.35 H new ATOM 0 HB2 PHE A 3 4.688 0.099 -6.410 1.00 51.33 H new ATOM 0 HB3 PHE A 3 5.953 0.326 -7.601 1.00 51.33 H new ATOM 0 HD1 PHE A 3 7.032 -1.672 -8.026 1.00 71.34 H new ATOM 0 HD2 PHE A 3 5.979 -0.744 -4.005 1.00 52.43 H new ATOM 0 HE1 PHE A 3 8.120 -3.740 -7.267 1.00 2.43 H new ATOM 0 HE2 PHE A 3 7.070 -2.808 -3.242 1.00 31.23 H new ATOM 0 HZ PHE A 3 8.139 -4.313 -4.872 1.00 13.24 H new ATOM 60 N LYS A 4 6.924 2.793 -7.692 1.00 11.44 N ATOM 61 CA LYS A 4 6.869 3.920 -8.616 1.00 15.05 C ATOM 62 C LYS A 4 6.539 3.449 -10.028 1.00 51.25 C ATOM 63 O LYS A 4 5.995 4.205 -10.834 1.00 65.14 O ATOM 64 CB LYS A 4 8.201 4.673 -8.615 1.00 61.51 C ATOM 65 CG LYS A 4 8.706 5.015 -7.224 1.00 70.40 C ATOM 66 CD LYS A 4 9.847 4.103 -6.805 1.00 32.40 C ATOM 67 CE LYS A 4 9.981 4.037 -5.291 1.00 41.53 C ATOM 68 NZ LYS A 4 10.222 2.647 -4.815 1.00 51.21 N ATOM 0 H LYS A 4 7.663 2.119 -7.893 1.00 11.44 H new ATOM 0 HA LYS A 4 6.079 4.593 -8.283 1.00 15.05 H new ATOM 0 HB2 LYS A 4 8.951 4.069 -9.126 1.00 61.51 H new ATOM 0 HB3 LYS A 4 8.089 5.593 -9.188 1.00 61.51 H new ATOM 0 HG2 LYS A 4 9.041 6.052 -7.202 1.00 70.40 H new ATOM 0 HG3 LYS A 4 7.889 4.929 -6.508 1.00 70.40 H new ATOM 0 HD2 LYS A 4 9.678 3.101 -7.200 1.00 32.40 H new ATOM 0 HD3 LYS A 4 10.780 4.463 -7.239 1.00 32.40 H new ATOM 0 HE2 LYS A 4 10.803 4.678 -4.971 1.00 41.53 H new ATOM 0 HE3 LYS A 4 9.074 4.427 -4.829 1.00 41.53 H new ATOM 0 HZ1 LYS A 4 10.307 2.645 -3.779 1.00 51.21 H new ATOM 0 HZ2 LYS A 4 9.426 2.040 -5.098 1.00 51.21 H new ATOM 0 HZ3 LYS A 4 11.101 2.284 -5.236 1.00 51.21 H new ATOM 82 N PHE A 5 6.870 2.196 -10.322 1.00 51.10 N ATOM 83 CA PHE A 5 6.608 1.625 -11.638 1.00 24.41 C ATOM 84 C PHE A 5 5.202 1.035 -11.705 1.00 45.32 C ATOM 85 O PHE A 5 4.560 1.055 -12.754 1.00 35.22 O ATOM 86 CB PHE A 5 7.642 0.545 -11.963 1.00 24.41 C ATOM 87 CG PHE A 5 9.062 1.024 -11.862 1.00 41.32 C ATOM 88 CD1 PHE A 5 9.591 1.872 -12.822 1.00 73.24 C ATOM 89 CD2 PHE A 5 9.868 0.627 -10.808 1.00 3.24 C ATOM 90 CE1 PHE A 5 10.897 2.315 -12.733 1.00 13.54 C ATOM 91 CE2 PHE A 5 11.175 1.068 -10.712 1.00 72.13 C ATOM 92 CZ PHE A 5 11.690 1.912 -11.677 1.00 20.05 C ATOM 0 H PHE A 5 7.320 1.557 -9.667 1.00 51.10 H new ATOM 0 HA PHE A 5 6.683 2.424 -12.375 1.00 24.41 H new ATOM 0 HB2 PHE A 5 7.502 -0.297 -11.285 1.00 24.41 H new ATOM 0 HB3 PHE A 5 7.463 0.174 -12.972 1.00 24.41 H new ATOM 0 HD1 PHE A 5 8.975 2.191 -13.650 1.00 73.24 H new ATOM 0 HD2 PHE A 5 9.471 -0.035 -10.052 1.00 3.24 H new ATOM 0 HE1 PHE A 5 11.297 2.975 -13.488 1.00 13.54 H new ATOM 0 HE2 PHE A 5 11.792 0.753 -9.884 1.00 72.13 H new ATOM 0 HZ PHE A 5 12.711 2.256 -11.605 1.00 20.05 H new ATOM 102 N ASN A 6 4.732 0.511 -10.578 1.00 5.00 N ATOM 103 CA ASN A 6 3.403 -0.085 -10.508 1.00 64.43 C ATOM 104 C ASN A 6 2.348 0.872 -11.053 1.00 42.41 C ATOM 105 O ASN A 6 2.561 2.081 -11.148 1.00 42.33 O ATOM 106 CB ASN A 6 3.067 -0.465 -9.065 1.00 21.12 C ATOM 107 CG ASN A 6 3.556 -1.854 -8.704 1.00 23.45 C ATOM 108 OD1 ASN A 6 4.231 -2.043 -7.691 1.00 60.23 O ATOM 109 ND2 ASN A 6 3.217 -2.835 -9.532 1.00 44.14 N ATOM 0 H ASN A 6 5.252 0.487 -9.701 1.00 5.00 H new ATOM 0 HA ASN A 6 3.403 -0.985 -11.123 1.00 64.43 H new ATOM 0 HB2 ASN A 6 3.514 0.262 -8.387 1.00 21.12 H new ATOM 0 HB3 ASN A 6 1.988 -0.414 -8.921 1.00 21.12 H new ATOM 0 HD21 ASN A 6 3.517 -3.791 -9.340 1.00 44.14 H new ATOM 0 HD22 ASN A 6 2.656 -2.633 -10.360 1.00 44.14 H new ATOM 116 N PRO A 7 1.181 0.321 -11.419 1.00 44.30 N ATOM 117 CA PRO A 7 0.069 1.108 -11.959 1.00 50.43 C ATOM 118 C PRO A 7 -0.573 2.005 -10.905 1.00 64.55 C ATOM 119 O PRO A 7 -1.047 3.099 -11.211 1.00 53.11 O ATOM 120 CB PRO A 7 -0.923 0.043 -12.431 1.00 74.30 C ATOM 121 CG PRO A 7 -0.622 -1.152 -11.594 1.00 74.30 C ATOM 122 CD PRO A 7 0.858 -1.113 -11.333 1.00 40.20 C ATOM 0 HA PRO A 7 0.395 1.786 -12.748 1.00 50.43 H new ATOM 0 HB2 PRO A 7 -1.953 0.373 -12.294 1.00 74.30 H new ATOM 0 HB3 PRO A 7 -0.796 -0.174 -13.492 1.00 74.30 H new ATOM 0 HG2 PRO A 7 -1.184 -1.126 -10.660 1.00 74.30 H new ATOM 0 HG3 PRO A 7 -0.903 -2.070 -12.109 1.00 74.30 H new ATOM 0 HD2 PRO A 7 1.104 -1.522 -10.353 1.00 40.20 H new ATOM 0 HD3 PRO A 7 1.412 -1.695 -12.070 1.00 40.20 H new ATOM 130 N THR A 8 -0.584 1.534 -9.662 1.00 63.11 N ATOM 131 CA THR A 8 -1.168 2.292 -8.563 1.00 44.20 C ATOM 132 C THR A 8 -0.488 3.648 -8.408 1.00 61.12 C ATOM 133 O THR A 8 -1.040 4.564 -7.801 1.00 10.31 O ATOM 134 CB THR A 8 -1.063 1.523 -7.232 1.00 54.53 C ATOM 135 OG1 THR A 8 -1.959 2.088 -6.269 1.00 15.33 O ATOM 136 CG2 THR A 8 0.359 1.563 -6.694 1.00 51.42 C ATOM 0 H THR A 8 -0.195 0.631 -9.391 1.00 63.11 H new ATOM 0 HA THR A 8 -2.220 2.442 -8.806 1.00 44.20 H new ATOM 0 HB THR A 8 -1.335 0.484 -7.416 1.00 54.53 H new ATOM 0 HG1 THR A 8 -1.888 1.593 -5.426 1.00 15.33 H new ATOM 0 HG21 THR A 8 0.408 1.013 -5.754 1.00 51.42 H new ATOM 0 HG22 THR A 8 1.035 1.106 -7.417 1.00 51.42 H new ATOM 0 HG23 THR A 8 0.655 2.598 -6.525 1.00 51.42 H new ATOM 144 N GLY A 9 0.715 3.769 -8.963 1.00 34.34 N ATOM 145 CA GLY A 9 1.450 5.017 -8.875 1.00 73.11 C ATOM 146 C GLY A 9 0.627 6.207 -9.326 1.00 52.31 C ATOM 147 O GLY A 9 0.671 7.272 -8.709 1.00 54.44 O ATOM 0 H GLY A 9 1.193 3.025 -9.472 1.00 34.34 H new ATOM 0 HA2 GLY A 9 1.774 5.172 -7.846 1.00 73.11 H new ATOM 0 HA3 GLY A 9 2.350 4.949 -9.486 1.00 73.11 H new ATOM 151 N THR A 10 -0.126 6.029 -10.407 1.00 71.13 N ATOM 152 CA THR A 10 -0.960 7.097 -10.943 1.00 13.44 C ATOM 153 C THR A 10 -2.209 7.298 -10.092 1.00 11.41 C ATOM 154 O THR A 10 -2.518 8.417 -9.681 1.00 52.43 O ATOM 155 CB THR A 10 -1.384 6.806 -12.395 1.00 25.23 C ATOM 156 OG1 THR A 10 -0.226 6.585 -13.207 1.00 65.54 O ATOM 157 CG2 THR A 10 -2.196 7.959 -12.964 1.00 2.44 C ATOM 0 H THR A 10 -0.175 5.154 -10.929 1.00 71.13 H new ATOM 0 HA THR A 10 -0.359 8.006 -10.924 1.00 13.44 H new ATOM 0 HB THR A 10 -2.006 5.911 -12.396 1.00 25.23 H new ATOM 0 HG1 THR A 10 -0.503 6.399 -14.128 1.00 65.54 H new ATOM 0 HG21 THR A 10 -2.484 7.730 -13.990 1.00 2.44 H new ATOM 0 HG22 THR A 10 -3.092 8.106 -12.360 1.00 2.44 H new ATOM 0 HG23 THR A 10 -1.596 8.869 -12.950 1.00 2.44 H new ATOM 165 N ILE A 11 -2.923 6.209 -9.830 1.00 61.43 N ATOM 166 CA ILE A 11 -4.137 6.266 -9.026 1.00 54.25 C ATOM 167 C ILE A 11 -3.873 6.925 -7.677 1.00 43.20 C ATOM 168 O ILE A 11 -4.534 7.896 -7.307 1.00 70.45 O ATOM 169 CB ILE A 11 -4.725 4.862 -8.793 1.00 30.11 C ATOM 170 CG1 ILE A 11 -5.082 4.206 -10.128 1.00 55.23 C ATOM 171 CG2 ILE A 11 -5.948 4.943 -7.892 1.00 74.21 C ATOM 172 CD1 ILE A 11 -4.084 3.162 -10.575 1.00 62.50 C ATOM 0 H ILE A 11 -2.681 5.276 -10.163 1.00 61.43 H new ATOM 0 HA ILE A 11 -4.857 6.864 -9.585 1.00 54.25 H new ATOM 0 HB ILE A 11 -3.973 4.247 -8.298 1.00 30.11 H new ATOM 0 HG12 ILE A 11 -6.066 3.744 -10.045 1.00 55.23 H new ATOM 0 HG13 ILE A 11 -5.156 4.978 -10.894 1.00 55.23 H new ATOM 0 HG21 ILE A 11 -6.352 3.943 -7.737 1.00 74.21 H new ATOM 0 HG22 ILE A 11 -5.664 5.373 -6.931 1.00 74.21 H new ATOM 0 HG23 ILE A 11 -6.705 5.571 -8.362 1.00 74.21 H new ATOM 0 HD11 ILE A 11 -4.402 2.740 -11.528 1.00 62.50 H new ATOM 0 HD12 ILE A 11 -3.103 3.623 -10.691 1.00 62.50 H new ATOM 0 HD13 ILE A 11 -4.027 2.370 -9.828 1.00 62.50 H new ATOM 184 N VAL A 12 -2.899 6.392 -6.945 1.00 55.31 N ATOM 185 CA VAL A 12 -2.544 6.930 -5.637 1.00 54.12 C ATOM 186 C VAL A 12 -2.244 8.423 -5.720 1.00 31.51 C ATOM 187 O VAL A 12 -2.476 9.168 -4.768 1.00 33.22 O ATOM 188 CB VAL A 12 -1.322 6.204 -5.045 1.00 33.24 C ATOM 189 CG1 VAL A 12 -0.894 6.856 -3.739 1.00 14.31 C ATOM 190 CG2 VAL A 12 -1.629 4.728 -4.837 1.00 41.24 C ATOM 0 H VAL A 12 -2.342 5.588 -7.236 1.00 55.31 H new ATOM 0 HA VAL A 12 -3.403 6.771 -4.985 1.00 54.12 H new ATOM 0 HB VAL A 12 -0.496 6.285 -5.752 1.00 33.24 H new ATOM 0 HG11 VAL A 12 -0.029 6.329 -3.336 1.00 14.31 H new ATOM 0 HG12 VAL A 12 -0.632 7.898 -3.921 1.00 14.31 H new ATOM 0 HG13 VAL A 12 -1.714 6.809 -3.023 1.00 14.31 H new ATOM 0 HG21 VAL A 12 -0.755 4.230 -4.418 1.00 41.24 H new ATOM 0 HG22 VAL A 12 -2.469 4.624 -4.151 1.00 41.24 H new ATOM 0 HG23 VAL A 12 -1.883 4.271 -5.793 1.00 41.24 H new ATOM 200 N LYS A 13 -1.726 8.854 -6.865 1.00 74.41 N ATOM 201 CA LYS A 13 -1.395 10.258 -7.075 1.00 30.01 C ATOM 202 C LYS A 13 -2.652 11.080 -7.342 1.00 32.41 C ATOM 203 O LYS A 13 -2.742 12.242 -6.948 1.00 1.54 O ATOM 204 CB LYS A 13 -0.420 10.404 -8.245 1.00 25.20 C ATOM 205 CG LYS A 13 -1.011 11.126 -9.443 1.00 44.22 C ATOM 206 CD LYS A 13 -0.006 11.238 -10.578 1.00 54.10 C ATOM 207 CE LYS A 13 1.107 12.219 -10.243 1.00 32.14 C ATOM 208 NZ LYS A 13 0.970 13.494 -11.000 1.00 34.31 N ATOM 0 H LYS A 13 -1.526 8.250 -7.662 1.00 74.41 H new ATOM 0 HA LYS A 13 -0.923 10.633 -6.167 1.00 30.01 H new ATOM 0 HB2 LYS A 13 0.464 10.944 -7.905 1.00 25.20 H new ATOM 0 HB3 LYS A 13 -0.088 9.413 -8.556 1.00 25.20 H new ATOM 0 HG2 LYS A 13 -1.896 10.592 -9.790 1.00 44.22 H new ATOM 0 HG3 LYS A 13 -1.337 12.122 -9.144 1.00 44.22 H new ATOM 0 HD2 LYS A 13 0.422 10.257 -10.784 1.00 54.10 H new ATOM 0 HD3 LYS A 13 -0.516 11.561 -11.486 1.00 54.10 H new ATOM 0 HE2 LYS A 13 1.096 12.429 -9.173 1.00 32.14 H new ATOM 0 HE3 LYS A 13 2.072 11.765 -10.469 1.00 32.14 H new ATOM 0 HZ1 LYS A 13 1.747 14.135 -10.743 1.00 34.31 H new ATOM 0 HZ2 LYS A 13 1.006 13.297 -12.021 1.00 34.31 H new ATOM 0 HZ3 LYS A 13 0.061 13.941 -10.765 1.00 34.31 H new ATOM 222 N LYS A 14 -3.622 10.467 -8.013 1.00 11.52 N ATOM 223 CA LYS A 14 -4.876 11.140 -8.330 1.00 41.54 C ATOM 224 C LYS A 14 -5.786 11.200 -7.108 1.00 12.31 C ATOM 225 O LYS A 14 -6.320 12.258 -6.770 1.00 20.32 O ATOM 226 CB LYS A 14 -5.590 10.419 -9.476 1.00 44.41 C ATOM 227 CG LYS A 14 -4.836 10.475 -10.793 1.00 45.14 C ATOM 228 CD LYS A 14 -4.524 11.906 -11.197 1.00 43.33 C ATOM 229 CE LYS A 14 -3.865 11.968 -12.567 1.00 24.13 C ATOM 230 NZ LYS A 14 -4.740 12.627 -13.575 1.00 14.24 N ATOM 0 H LYS A 14 -3.563 9.505 -8.348 1.00 11.52 H new ATOM 0 HA LYS A 14 -4.644 12.159 -8.638 1.00 41.54 H new ATOM 0 HB2 LYS A 14 -5.743 9.376 -9.199 1.00 44.41 H new ATOM 0 HB3 LYS A 14 -6.577 10.861 -9.613 1.00 44.41 H new ATOM 0 HG2 LYS A 14 -3.908 9.910 -10.706 1.00 45.14 H new ATOM 0 HG3 LYS A 14 -5.428 9.997 -11.573 1.00 45.14 H new ATOM 0 HD2 LYS A 14 -5.444 12.491 -11.208 1.00 43.33 H new ATOM 0 HD3 LYS A 14 -3.867 12.359 -10.455 1.00 43.33 H new ATOM 0 HE2 LYS A 14 -2.923 12.512 -12.493 1.00 24.13 H new ATOM 0 HE3 LYS A 14 -3.624 10.958 -12.900 1.00 24.13 H new ATOM 0 HZ1 LYS A 14 -4.255 12.649 -14.495 1.00 14.24 H new ATOM 0 HZ2 LYS A 14 -5.628 12.094 -13.665 1.00 14.24 H new ATOM 0 HZ3 LYS A 14 -4.949 13.599 -13.270 1.00 14.24 H new ATOM 244 N LEU A 15 -5.958 10.060 -6.448 1.00 13.41 N ATOM 245 CA LEU A 15 -6.803 9.983 -5.261 1.00 51.51 C ATOM 246 C LEU A 15 -6.338 10.972 -4.197 1.00 21.25 C ATOM 247 O LEU A 15 -7.144 11.503 -3.431 1.00 63.42 O ATOM 248 CB LEU A 15 -6.792 8.563 -4.694 1.00 62.21 C ATOM 249 CG LEU A 15 -7.776 7.579 -5.328 1.00 43.15 C ATOM 250 CD1 LEU A 15 -9.173 7.782 -4.763 1.00 41.44 C ATOM 251 CD2 LEU A 15 -7.783 7.734 -6.842 1.00 70.33 C ATOM 0 H LEU A 15 -5.524 9.176 -6.714 1.00 13.41 H new ATOM 0 HA LEU A 15 -7.821 10.243 -5.552 1.00 51.51 H new ATOM 0 HB2 LEU A 15 -5.785 8.159 -4.801 1.00 62.21 H new ATOM 0 HB3 LEU A 15 -7.002 8.618 -3.626 1.00 62.21 H new ATOM 0 HG LEU A 15 -7.453 6.566 -5.088 1.00 43.15 H new ATOM 0 HD11 LEU A 15 -9.859 7.073 -5.226 1.00 41.44 H new ATOM 0 HD12 LEU A 15 -9.157 7.620 -3.685 1.00 41.44 H new ATOM 0 HD13 LEU A 15 -9.506 8.799 -4.972 1.00 41.44 H new ATOM 0 HD21 LEU A 15 -8.489 7.026 -7.277 1.00 70.33 H new ATOM 0 HD22 LEU A 15 -8.081 8.750 -7.102 1.00 70.33 H new ATOM 0 HD23 LEU A 15 -6.785 7.537 -7.233 1.00 70.33 H new ATOM 263 N THR A 16 -5.032 11.217 -4.154 1.00 61.11 N ATOM 264 CA THR A 16 -4.459 12.142 -3.185 1.00 0.23 C ATOM 265 C THR A 16 -4.757 13.589 -3.562 1.00 71.45 C ATOM 266 O THR A 16 -4.857 14.457 -2.696 1.00 45.34 O ATOM 267 CB THR A 16 -2.934 11.958 -3.066 1.00 13.43 C ATOM 268 OG1 THR A 16 -2.634 10.627 -2.631 1.00 43.44 O ATOM 269 CG2 THR A 16 -2.343 12.962 -2.088 1.00 1.14 C ATOM 0 H THR A 16 -4.351 10.787 -4.780 1.00 61.11 H new ATOM 0 HA THR A 16 -4.921 11.918 -2.223 1.00 0.23 H new ATOM 0 HB THR A 16 -2.492 12.127 -4.048 1.00 13.43 H new ATOM 0 HG1 THR A 16 -2.363 10.085 -3.401 1.00 43.44 H new ATOM 0 HG21 THR A 16 -1.265 12.813 -2.020 1.00 1.14 H new ATOM 0 HG22 THR A 16 -2.548 13.974 -2.437 1.00 1.14 H new ATOM 0 HG23 THR A 16 -2.791 12.819 -1.105 1.00 1.14 H new ATOM 277 N GLN A 17 -4.899 13.839 -4.860 1.00 11.20 N ATOM 278 CA GLN A 17 -5.186 15.182 -5.351 1.00 71.22 C ATOM 279 C GLN A 17 -6.435 15.750 -4.685 1.00 23.12 C ATOM 280 O GLN A 17 -6.593 16.966 -4.575 1.00 74.05 O ATOM 281 CB GLN A 17 -5.367 15.164 -6.870 1.00 14.00 C ATOM 282 CG GLN A 17 -4.706 16.337 -7.575 1.00 55.24 C ATOM 283 CD GLN A 17 -4.260 15.995 -8.983 1.00 44.30 C ATOM 284 OE1 GLN A 17 -5.023 16.131 -9.939 1.00 74.34 O ATOM 285 NE2 GLN A 17 -3.016 15.549 -9.118 1.00 12.23 N ATOM 0 H GLN A 17 -4.820 13.130 -5.589 1.00 11.20 H new ATOM 0 HA GLN A 17 -4.340 15.822 -5.100 1.00 71.22 H new ATOM 0 HB2 GLN A 17 -4.957 14.235 -7.266 1.00 14.00 H new ATOM 0 HB3 GLN A 17 -6.432 15.166 -7.101 1.00 14.00 H new ATOM 0 HG2 GLN A 17 -5.404 17.174 -7.612 1.00 55.24 H new ATOM 0 HG3 GLN A 17 -3.844 16.666 -6.995 1.00 55.24 H new ATOM 0 HE21 GLN A 17 -2.417 15.452 -8.298 1.00 12.23 H new ATOM 0 HE22 GLN A 17 -2.659 15.304 -10.042 1.00 12.23 H new ATOM 294 N TYR A 18 -7.318 14.863 -4.241 1.00 72.44 N ATOM 295 CA TYR A 18 -8.554 15.276 -3.588 1.00 75.21 C ATOM 296 C TYR A 18 -8.397 15.271 -2.071 1.00 22.44 C ATOM 297 O TYR A 18 -9.063 16.026 -1.364 1.00 54.34 O ATOM 298 CB TYR A 18 -9.704 14.353 -3.996 1.00 14.23 C ATOM 299 CG TYR A 18 -9.989 14.361 -5.481 1.00 34.54 C ATOM 300 CD1 TYR A 18 -11.098 15.025 -5.992 1.00 23.23 C ATOM 301 CD2 TYR A 18 -9.151 13.703 -6.372 1.00 74.42 C ATOM 302 CE1 TYR A 18 -11.363 15.034 -7.347 1.00 63.35 C ATOM 303 CE2 TYR A 18 -9.408 13.707 -7.730 1.00 3.54 C ATOM 304 CZ TYR A 18 -10.514 14.374 -8.212 1.00 55.14 C ATOM 305 OH TYR A 18 -10.774 14.380 -9.564 1.00 10.13 O ATOM 0 H TYR A 18 -7.201 13.853 -4.321 1.00 72.44 H new ATOM 0 HA TYR A 18 -8.782 16.293 -3.908 1.00 75.21 H new ATOM 0 HB2 TYR A 18 -9.470 13.335 -3.685 1.00 14.23 H new ATOM 0 HB3 TYR A 18 -10.605 14.650 -3.460 1.00 14.23 H new ATOM 0 HD1 TYR A 18 -11.764 15.543 -5.318 1.00 23.23 H new ATOM 0 HD2 TYR A 18 -8.284 13.179 -5.997 1.00 74.42 H new ATOM 0 HE1 TYR A 18 -12.229 15.554 -7.728 1.00 63.35 H new ATOM 0 HE2 TYR A 18 -8.746 13.191 -8.410 1.00 3.54 H new ATOM 0 HH TYR A 18 -10.080 13.871 -10.033 1.00 10.13 H new ATOM 315 N GLU A 19 -7.509 14.413 -1.577 1.00 70.23 N ATOM 316 CA GLU A 19 -7.263 14.309 -0.144 1.00 34.42 C ATOM 317 C GLU A 19 -6.480 15.516 0.363 1.00 23.10 C ATOM 318 O GLU A 19 -6.721 16.007 1.466 1.00 54.41 O ATOM 319 CB GLU A 19 -6.499 13.021 0.173 1.00 54.30 C ATOM 320 CG GLU A 19 -7.247 11.758 -0.219 1.00 63.23 C ATOM 321 CD GLU A 19 -8.403 11.451 0.712 1.00 13.21 C ATOM 322 OE1 GLU A 19 -9.563 11.691 0.316 1.00 51.33 O ATOM 323 OE2 GLU A 19 -8.149 10.972 1.837 1.00 73.33 O ATOM 0 H GLU A 19 -6.949 13.781 -2.148 1.00 70.23 H new ATOM 0 HA GLU A 19 -8.228 14.285 0.363 1.00 34.42 H new ATOM 0 HB2 GLU A 19 -5.540 13.041 -0.345 1.00 54.30 H new ATOM 0 HB3 GLU A 19 -6.284 12.989 1.241 1.00 54.30 H new ATOM 0 HG2 GLU A 19 -7.623 11.864 -1.236 1.00 63.23 H new ATOM 0 HG3 GLU A 19 -6.554 10.916 -0.222 1.00 63.23 H new ATOM 330 N ILE A 20 -5.540 15.988 -0.450 1.00 33.43 N ATOM 331 CA ILE A 20 -4.722 17.137 -0.084 1.00 64.14 C ATOM 332 C ILE A 20 -5.590 18.327 0.311 1.00 25.32 C ATOM 333 O ILE A 20 -5.210 19.128 1.164 1.00 0.41 O ATOM 334 CB ILE A 20 -3.792 17.555 -1.239 1.00 1.53 C ATOM 335 CG1 ILE A 20 -2.886 16.390 -1.641 1.00 61.00 C ATOM 336 CG2 ILE A 20 -2.961 18.765 -0.838 1.00 11.24 C ATOM 337 CD1 ILE A 20 -2.660 16.287 -3.133 1.00 52.22 C ATOM 0 H ILE A 20 -5.327 15.592 -1.366 1.00 33.43 H new ATOM 0 HA ILE A 20 -4.116 16.834 0.770 1.00 64.14 H new ATOM 0 HB ILE A 20 -4.405 17.827 -2.098 1.00 1.53 H new ATOM 0 HG12 ILE A 20 -1.923 16.501 -1.143 1.00 61.00 H new ATOM 0 HG13 ILE A 20 -3.325 15.459 -1.283 1.00 61.00 H new ATOM 0 HG21 ILE A 20 -2.309 19.049 -1.664 1.00 11.24 H new ATOM 0 HG22 ILE A 20 -3.623 19.597 -0.596 1.00 11.24 H new ATOM 0 HG23 ILE A 20 -2.355 18.518 0.034 1.00 11.24 H new ATOM 0 HD11 ILE A 20 -2.009 15.439 -3.345 1.00 52.22 H new ATOM 0 HD12 ILE A 20 -3.616 16.145 -3.637 1.00 52.22 H new ATOM 0 HD13 ILE A 20 -2.192 17.203 -3.494 1.00 52.22 H new ATOM 349 N ALA A 21 -6.758 18.434 -0.313 1.00 63.44 N ATOM 350 CA ALA A 21 -7.682 19.523 -0.024 1.00 21.11 C ATOM 351 C ALA A 21 -7.938 19.642 1.475 1.00 41.14 C ATOM 352 O ALA A 21 -7.924 20.740 2.031 1.00 42.33 O ATOM 353 CB ALA A 21 -8.992 19.316 -0.770 1.00 44.32 C ATOM 0 H ALA A 21 -7.087 17.779 -1.022 1.00 63.44 H new ATOM 0 HA ALA A 21 -7.226 20.453 -0.364 1.00 21.11 H new ATOM 0 HB1 ALA A 21 -9.673 20.137 -0.545 1.00 44.32 H new ATOM 0 HB2 ALA A 21 -8.799 19.288 -1.843 1.00 44.32 H new ATOM 0 HB3 ALA A 21 -9.444 18.374 -0.458 1.00 44.32 H new ATOM 359 N TRP A 22 -8.172 18.506 2.122 1.00 50.41 N ATOM 360 CA TRP A 22 -8.432 18.484 3.557 1.00 51.41 C ATOM 361 C TRP A 22 -7.345 19.235 4.319 1.00 71.43 C ATOM 362 O TRP A 22 -7.635 20.014 5.227 1.00 20.51 O ATOM 363 CB TRP A 22 -8.520 17.042 4.058 1.00 34.00 C ATOM 364 CG TRP A 22 -8.657 16.938 5.547 1.00 72.31 C ATOM 365 CD1 TRP A 22 -7.649 16.979 6.467 1.00 12.44 C ATOM 366 CD2 TRP A 22 -9.872 16.772 6.286 1.00 10.44 C ATOM 367 NE1 TRP A 22 -8.164 16.850 7.735 1.00 73.03 N ATOM 368 CE2 TRP A 22 -9.526 16.722 7.651 1.00 44.42 C ATOM 369 CE3 TRP A 22 -11.219 16.664 5.929 1.00 24.11 C ATOM 370 CZ2 TRP A 22 -10.478 16.567 8.655 1.00 45.50 C ATOM 371 CZ3 TRP A 22 -12.162 16.510 6.927 1.00 71.22 C ATOM 372 CH2 TRP A 22 -11.788 16.464 8.277 1.00 75.55 C ATOM 0 H TRP A 22 -8.187 17.589 1.676 1.00 50.41 H new ATOM 0 HA TRP A 22 -9.385 18.982 3.736 1.00 51.41 H new ATOM 0 HB2 TRP A 22 -9.372 16.553 3.587 1.00 34.00 H new ATOM 0 HB3 TRP A 22 -7.628 16.501 3.744 1.00 34.00 H new ATOM 0 HD1 TRP A 22 -6.601 17.096 6.233 1.00 12.44 H new ATOM 0 HE1 TRP A 22 -7.621 16.850 8.598 1.00 73.03 H new ATOM 0 HE3 TRP A 22 -11.517 16.700 4.892 1.00 24.11 H new ATOM 0 HZ2 TRP A 22 -10.192 16.529 9.696 1.00 45.50 H new ATOM 0 HZ3 TRP A 22 -13.205 16.424 6.662 1.00 71.22 H new ATOM 0 HH2 TRP A 22 -12.549 16.345 9.034 1.00 75.55 H new ATOM 383 N PHE A 23 -6.093 18.996 3.943 1.00 20.53 N ATOM 384 CA PHE A 23 -4.962 19.649 4.592 1.00 33.34 C ATOM 385 C PHE A 23 -4.828 21.095 4.125 1.00 14.25 C ATOM 386 O PHE A 23 -4.354 21.957 4.865 1.00 5.41 O ATOM 387 CB PHE A 23 -3.669 18.885 4.301 1.00 42.12 C ATOM 388 CG PHE A 23 -2.427 19.698 4.533 1.00 54.24 C ATOM 389 CD1 PHE A 23 -1.765 20.294 3.471 1.00 14.24 C ATOM 390 CD2 PHE A 23 -1.922 19.866 5.812 1.00 52.11 C ATOM 391 CE1 PHE A 23 -0.623 21.043 3.681 1.00 1.43 C ATOM 392 CE2 PHE A 23 -0.781 20.615 6.028 1.00 65.51 C ATOM 393 CZ PHE A 23 -0.129 21.203 4.961 1.00 34.22 C ATOM 0 H PHE A 23 -5.836 18.355 3.192 1.00 20.53 H new ATOM 0 HA PHE A 23 -5.142 19.648 5.667 1.00 33.34 H new ATOM 0 HB2 PHE A 23 -3.633 17.995 4.929 1.00 42.12 H new ATOM 0 HB3 PHE A 23 -3.683 18.545 3.266 1.00 42.12 H new ATOM 0 HD1 PHE A 23 -2.146 20.172 2.468 1.00 14.24 H new ATOM 0 HD2 PHE A 23 -2.426 19.406 6.650 1.00 52.11 H new ATOM 0 HE1 PHE A 23 -0.117 21.503 2.845 1.00 1.43 H new ATOM 0 HE2 PHE A 23 -0.399 20.741 7.030 1.00 65.51 H new ATOM 0 HZ PHE A 23 0.765 21.786 5.127 1.00 34.22 H new ATOM 403 N LYS A 24 -5.250 21.354 2.892 1.00 31.13 N ATOM 404 CA LYS A 24 -5.179 22.695 2.324 1.00 31.04 C ATOM 405 C LYS A 24 -6.026 23.673 3.132 1.00 4.53 C ATOM 406 O LYS A 24 -5.720 24.863 3.200 1.00 15.21 O ATOM 407 CB LYS A 24 -5.649 22.680 0.868 1.00 64.11 C ATOM 408 CG LYS A 24 -5.590 24.041 0.196 1.00 64.43 C ATOM 409 CD LYS A 24 -4.253 24.265 -0.492 1.00 54.31 C ATOM 410 CE LYS A 24 -4.050 25.730 -0.849 1.00 24.30 C ATOM 411 NZ LYS A 24 -4.927 26.153 -1.975 1.00 42.43 N ATOM 0 H LYS A 24 -5.645 20.652 2.266 1.00 31.13 H new ATOM 0 HA LYS A 24 -4.140 23.024 2.361 1.00 31.04 H new ATOM 0 HB2 LYS A 24 -5.034 21.979 0.304 1.00 64.11 H new ATOM 0 HB3 LYS A 24 -6.673 22.309 0.829 1.00 64.11 H new ATOM 0 HG2 LYS A 24 -6.395 24.122 -0.535 1.00 64.43 H new ATOM 0 HG3 LYS A 24 -5.754 24.822 0.939 1.00 64.43 H new ATOM 0 HD2 LYS A 24 -3.446 23.933 0.161 1.00 54.31 H new ATOM 0 HD3 LYS A 24 -4.201 23.658 -1.396 1.00 54.31 H new ATOM 0 HE2 LYS A 24 -4.257 26.349 0.024 1.00 24.30 H new ATOM 0 HE3 LYS A 24 -3.007 25.897 -1.118 1.00 24.30 H new ATOM 0 HZ1 LYS A 24 -4.899 27.189 -2.067 1.00 42.43 H new ATOM 0 HZ2 LYS A 24 -4.592 25.718 -2.858 1.00 42.43 H new ATOM 0 HZ3 LYS A 24 -5.904 25.848 -1.788 1.00 42.43 H new ATOM 425 N ASN A 25 -7.089 23.163 3.744 1.00 14.33 N ATOM 426 CA ASN A 25 -7.979 23.993 4.549 1.00 74.33 C ATOM 427 C ASN A 25 -7.383 24.250 5.929 1.00 12.12 C ATOM 428 O ASN A 25 -7.873 25.092 6.682 1.00 1.04 O ATOM 429 CB ASN A 25 -9.348 23.322 4.689 1.00 44.35 C ATOM 430 CG ASN A 25 -10.107 23.280 3.377 1.00 74.12 C ATOM 431 OD1 ASN A 25 -10.444 24.318 2.808 1.00 52.42 O ATOM 432 ND2 ASN A 25 -10.381 22.075 2.891 1.00 72.24 N ATOM 0 H ASN A 25 -7.356 22.180 3.698 1.00 14.33 H new ATOM 0 HA ASN A 25 -8.101 24.950 4.042 1.00 74.33 H new ATOM 0 HB2 ASN A 25 -9.216 22.306 5.062 1.00 44.35 H new ATOM 0 HB3 ASN A 25 -9.939 23.859 5.431 1.00 44.35 H new ATOM 0 HD21 ASN A 25 -10.890 21.983 2.012 1.00 72.24 H new ATOM 0 HD22 ASN A 25 -10.082 21.241 3.397 1.00 72.24 H new ATOM 439 N LYS A 26 -6.322 23.519 6.255 1.00 13.40 N ATOM 440 CA LYS A 26 -5.657 23.668 7.544 1.00 45.44 C ATOM 441 C LYS A 26 -4.496 24.653 7.446 1.00 40.42 C ATOM 442 O LYS A 26 -4.173 25.346 8.412 1.00 72.24 O ATOM 443 CB LYS A 26 -5.148 22.312 8.038 1.00 51.30 C ATOM 444 CG LYS A 26 -6.159 21.189 7.880 1.00 3.53 C ATOM 445 CD LYS A 26 -7.373 21.404 8.768 1.00 75.15 C ATOM 446 CE LYS A 26 -7.461 20.347 9.858 1.00 71.24 C ATOM 447 NZ LYS A 26 -6.661 20.719 11.057 1.00 44.11 N ATOM 0 H LYS A 26 -5.904 22.817 5.644 1.00 13.40 H new ATOM 0 HA LYS A 26 -6.383 24.058 8.257 1.00 45.44 H new ATOM 0 HB2 LYS A 26 -4.241 22.053 7.492 1.00 51.30 H new ATOM 0 HB3 LYS A 26 -4.873 22.397 9.089 1.00 51.30 H new ATOM 0 HG2 LYS A 26 -6.475 21.126 6.839 1.00 3.53 H new ATOM 0 HG3 LYS A 26 -5.689 20.237 8.128 1.00 3.53 H new ATOM 0 HD2 LYS A 26 -7.322 22.393 9.223 1.00 75.15 H new ATOM 0 HD3 LYS A 26 -8.278 21.378 8.161 1.00 75.15 H new ATOM 0 HE2 LYS A 26 -8.503 20.208 10.146 1.00 71.24 H new ATOM 0 HE3 LYS A 26 -7.108 19.393 9.468 1.00 71.24 H new ATOM 0 HZ1 LYS A 26 -6.747 19.973 11.777 1.00 44.11 H new ATOM 0 HZ2 LYS A 26 -5.662 20.827 10.788 1.00 44.11 H new ATOM 0 HZ3 LYS A 26 -7.014 21.617 11.445 1.00 44.11 H new ATOM 461 N HIS A 27 -3.873 24.712 6.273 1.00 2.20 N ATOM 462 CA HIS A 27 -2.749 25.615 6.049 1.00 71.32 C ATOM 463 C HIS A 27 -2.827 26.245 4.662 1.00 51.33 C ATOM 464 O HIS A 27 -2.658 27.454 4.508 1.00 1.11 O ATOM 465 CB HIS A 27 -1.426 24.865 6.207 1.00 31.13 C ATOM 466 CG HIS A 27 -1.293 24.156 7.520 1.00 71.43 C ATOM 467 ND1 HIS A 27 -1.852 22.919 7.767 1.00 2.40 N ATOM 468 CD2 HIS A 27 -0.659 24.515 8.660 1.00 3.01 C ATOM 469 CE1 HIS A 27 -1.568 22.550 9.003 1.00 33.03 C ATOM 470 NE2 HIS A 27 -0.845 23.501 9.567 1.00 62.43 N ATOM 0 H HIS A 27 -4.127 24.146 5.464 1.00 2.20 H new ATOM 0 HA HIS A 27 -2.799 26.410 6.793 1.00 71.32 H new ATOM 0 HB2 HIS A 27 -1.331 24.139 5.400 1.00 31.13 H new ATOM 0 HB3 HIS A 27 -0.602 25.571 6.099 1.00 31.13 H new ATOM 0 HD2 HIS A 27 -0.109 25.429 8.826 1.00 3.01 H new ATOM 0 HE1 HIS A 27 -1.875 21.627 9.473 1.00 33.03 H new ATOM 0 HE2 HIS A 27 -0.484 23.485 10.521 1.00 62.43 H new ATOM 478 N GLY A 28 -3.084 25.417 3.654 1.00 62.03 N ATOM 479 CA GLY A 28 -3.179 25.912 2.293 1.00 64.23 C ATOM 480 C GLY A 28 -1.902 25.693 1.506 1.00 25.10 C ATOM 481 O GLY A 28 -1.599 26.445 0.579 1.00 23.41 O ATOM 0 H GLY A 28 -3.228 24.412 3.756 1.00 62.03 H new ATOM 0 HA2 GLY A 28 -4.005 25.414 1.785 1.00 64.23 H new ATOM 0 HA3 GLY A 28 -3.412 26.977 2.312 1.00 64.23 H new ATOM 485 N TYR A 29 -1.150 24.662 1.876 1.00 2.34 N ATOM 486 CA TYR A 29 0.104 24.349 1.201 1.00 1.24 C ATOM 487 C TYR A 29 0.117 22.902 0.720 1.00 30.51 C ATOM 488 O TYR A 29 -0.891 22.200 0.801 1.00 73.44 O ATOM 489 CB TYR A 29 1.288 24.598 2.138 1.00 73.50 C ATOM 490 CG TYR A 29 1.638 26.060 2.297 1.00 73.22 C ATOM 491 CD1 TYR A 29 0.792 26.927 2.978 1.00 21.43 C ATOM 492 CD2 TYR A 29 2.813 26.575 1.765 1.00 42.01 C ATOM 493 CE1 TYR A 29 1.107 28.264 3.125 1.00 23.45 C ATOM 494 CE2 TYR A 29 3.137 27.910 1.908 1.00 2.24 C ATOM 495 CZ TYR A 29 2.281 28.750 2.589 1.00 1.42 C ATOM 496 OH TYR A 29 2.600 30.081 2.733 1.00 14.41 O ATOM 0 H TYR A 29 -1.387 24.029 2.640 1.00 2.34 H new ATOM 0 HA TYR A 29 0.193 25.002 0.333 1.00 1.24 H new ATOM 0 HB2 TYR A 29 1.059 24.179 3.118 1.00 73.50 H new ATOM 0 HB3 TYR A 29 2.159 24.064 1.759 1.00 73.50 H new ATOM 0 HD1 TYR A 29 -0.128 26.549 3.400 1.00 21.43 H new ATOM 0 HD2 TYR A 29 3.485 25.920 1.230 1.00 42.01 H new ATOM 0 HE1 TYR A 29 0.438 28.925 3.656 1.00 23.45 H new ATOM 0 HE2 TYR A 29 4.055 28.294 1.489 1.00 2.24 H new ATOM 0 HH TYR A 29 3.460 30.260 2.299 1.00 14.41 H new ATOM 506 N TYR A 30 1.266 22.462 0.220 1.00 23.31 N ATOM 507 CA TYR A 30 1.412 21.098 -0.276 1.00 50.53 C ATOM 508 C TYR A 30 2.825 20.578 -0.033 1.00 44.32 C ATOM 509 O TYR A 30 3.036 19.565 0.633 1.00 34.43 O ATOM 510 CB TYR A 30 1.085 21.039 -1.769 1.00 54.43 C ATOM 511 CG TYR A 30 -0.032 21.972 -2.182 1.00 4.12 C ATOM 512 CD1 TYR A 30 -1.336 21.511 -2.314 1.00 23.23 C ATOM 513 CD2 TYR A 30 0.218 23.314 -2.441 1.00 14.23 C ATOM 514 CE1 TYR A 30 -2.359 22.359 -2.691 1.00 42.01 C ATOM 515 CE2 TYR A 30 -0.799 24.170 -2.817 1.00 74.11 C ATOM 516 CZ TYR A 30 -2.086 23.688 -2.941 1.00 63.31 C ATOM 517 OH TYR A 30 -3.101 24.537 -3.317 1.00 73.42 O ATOM 0 H TYR A 30 2.110 23.030 0.147 1.00 23.31 H new ATOM 0 HA TYR A 30 0.712 20.464 0.268 1.00 50.53 H new ATOM 0 HB2 TYR A 30 1.981 21.284 -2.339 1.00 54.43 H new ATOM 0 HB3 TYR A 30 0.810 20.018 -2.032 1.00 54.43 H new ATOM 0 HD1 TYR A 30 -1.554 20.471 -2.118 1.00 23.23 H new ATOM 0 HD2 TYR A 30 1.224 23.694 -2.347 1.00 14.23 H new ATOM 0 HE1 TYR A 30 -3.367 21.984 -2.790 1.00 42.01 H new ATOM 0 HE2 TYR A 30 -0.588 25.211 -3.013 1.00 74.11 H new ATOM 0 HH TYR A 30 -2.740 25.438 -3.453 1.00 73.42 H new ATOM 527 N PRO A 31 3.820 21.289 -0.586 1.00 75.02 N ATOM 528 CA PRO A 31 5.231 20.920 -0.443 1.00 70.01 C ATOM 529 C PRO A 31 5.743 21.126 0.978 1.00 32.04 C ATOM 530 O PRO A 31 4.960 21.333 1.906 1.00 42.02 O ATOM 531 CB PRO A 31 5.945 21.867 -1.411 1.00 20.20 C ATOM 532 CG PRO A 31 5.040 23.045 -1.525 1.00 5.02 C ATOM 533 CD PRO A 31 3.642 22.508 -1.393 1.00 62.22 C ATOM 0 HA PRO A 31 5.400 19.864 -0.655 1.00 70.01 H new ATOM 0 HB2 PRO A 31 6.925 22.156 -1.031 1.00 20.20 H new ATOM 0 HB3 PRO A 31 6.105 21.395 -2.381 1.00 20.20 H new ATOM 0 HG2 PRO A 31 5.252 23.777 -0.745 1.00 5.02 H new ATOM 0 HG3 PRO A 31 5.175 23.550 -2.482 1.00 5.02 H new ATOM 0 HD2 PRO A 31 2.982 23.223 -0.901 1.00 62.22 H new ATOM 0 HD3 PRO A 31 3.203 22.286 -2.366 1.00 62.22 H new ATOM 541 N TRP A 32 7.059 21.068 1.142 1.00 4.31 N ATOM 542 CA TRP A 32 7.675 21.249 2.452 1.00 42.31 C ATOM 543 C TRP A 32 7.821 22.730 2.785 1.00 62.01 C ATOM 544 O TRP A 32 8.381 23.090 3.820 1.00 61.51 O ATOM 545 CB TRP A 32 9.044 20.567 2.493 1.00 14.24 C ATOM 546 CG TRP A 32 10.143 21.405 1.913 1.00 74.44 C ATOM 547 CD1 TRP A 32 11.016 22.200 2.598 1.00 63.03 C ATOM 548 CD2 TRP A 32 10.483 21.531 0.528 1.00 64.32 C ATOM 549 NE1 TRP A 32 11.880 22.813 1.722 1.00 73.01 N ATOM 550 CE2 TRP A 32 11.574 22.418 0.446 1.00 3.23 C ATOM 551 CE3 TRP A 32 9.975 20.979 -0.651 1.00 32.20 C ATOM 552 CZ2 TRP A 32 12.162 22.765 -0.767 1.00 40.41 C ATOM 553 CZ3 TRP A 32 10.559 21.325 -1.855 1.00 21.34 C ATOM 554 CH2 TRP A 32 11.644 22.210 -1.905 1.00 53.35 C ATOM 0 H TRP A 32 7.721 20.897 0.385 1.00 4.31 H new ATOM 0 HA TRP A 32 7.026 20.790 3.198 1.00 42.31 H new ATOM 0 HB2 TRP A 32 9.290 20.323 3.527 1.00 14.24 H new ATOM 0 HB3 TRP A 32 8.989 19.625 1.948 1.00 14.24 H new ATOM 0 HD1 TRP A 32 11.026 22.328 3.670 1.00 63.03 H new ATOM 0 HE1 TRP A 32 12.628 23.457 1.980 1.00 73.01 H new ATOM 0 HE3 TRP A 32 9.141 20.294 -0.622 1.00 32.20 H new ATOM 0 HZ2 TRP A 32 12.997 23.448 -0.808 1.00 40.41 H new ATOM 0 HZ3 TRP A 32 10.173 20.906 -2.772 1.00 21.34 H new ATOM 0 HH2 TRP A 32 12.080 22.459 -2.861 1.00 53.35 H new ATOM 565 N GLU A 33 7.314 23.584 1.901 1.00 31.12 N ATOM 566 CA GLU A 33 7.389 25.026 2.103 1.00 24.02 C ATOM 567 C GLU A 33 6.209 25.522 2.934 1.00 61.42 C ATOM 568 O GLU A 33 5.567 26.514 2.588 1.00 33.42 O ATOM 569 CB GLU A 33 7.419 25.751 0.756 1.00 5.12 C ATOM 570 CG GLU A 33 8.395 25.146 -0.239 1.00 45.40 C ATOM 571 CD GLU A 33 8.290 25.774 -1.615 1.00 54.32 C ATOM 572 OE1 GLU A 33 7.285 26.470 -1.874 1.00 33.54 O ATOM 573 OE2 GLU A 33 9.211 25.571 -2.433 1.00 74.44 O ATOM 0 H GLU A 33 6.847 23.302 1.039 1.00 31.12 H new ATOM 0 HA GLU A 33 8.309 25.243 2.645 1.00 24.02 H new ATOM 0 HB2 GLU A 33 6.418 25.739 0.324 1.00 5.12 H new ATOM 0 HB3 GLU A 33 7.682 26.796 0.921 1.00 5.12 H new ATOM 0 HG2 GLU A 33 9.412 25.268 0.135 1.00 45.40 H new ATOM 0 HG3 GLU A 33 8.210 24.075 -0.318 1.00 45.40 H new ATOM 580 N ILE A 34 5.930 24.824 4.029 1.00 31.25 N ATOM 581 CA ILE A 34 4.828 25.193 4.909 1.00 20.34 C ATOM 582 C ILE A 34 5.317 26.049 6.073 1.00 34.51 C ATOM 583 O ILE A 34 6.314 25.741 6.727 1.00 74.23 O ATOM 584 CB ILE A 34 4.112 23.948 5.467 1.00 1.31 C ATOM 585 CG1 ILE A 34 3.601 23.071 4.322 1.00 1.14 C ATOM 586 CG2 ILE A 34 2.966 24.361 6.378 1.00 34.32 C ATOM 587 CD1 ILE A 34 3.577 21.596 4.656 1.00 65.22 C ATOM 0 H ILE A 34 6.451 24.000 4.328 1.00 31.25 H new ATOM 0 HA ILE A 34 4.124 25.769 4.309 1.00 20.34 H new ATOM 0 HB ILE A 34 4.825 23.368 6.053 1.00 1.31 H new ATOM 0 HG12 ILE A 34 2.595 23.391 4.051 1.00 1.14 H new ATOM 0 HG13 ILE A 34 4.231 23.227 3.446 1.00 1.14 H new ATOM 0 HG21 ILE A 34 2.470 23.471 6.765 1.00 34.32 H new ATOM 0 HG22 ILE A 34 3.356 24.949 7.209 1.00 34.32 H new ATOM 0 HG23 ILE A 34 2.250 24.959 5.814 1.00 34.32 H new ATOM 0 HD11 ILE A 34 3.204 21.035 3.799 1.00 65.22 H new ATOM 0 HD12 ILE A 34 4.586 21.261 4.898 1.00 65.22 H new ATOM 0 HD13 ILE A 34 2.924 21.427 5.512 1.00 65.22 H new ATOM 599 N PRO A 35 4.598 27.149 6.341 1.00 71.12 N ATOM 600 CA PRO A 35 4.938 28.071 7.428 1.00 12.15 C ATOM 601 C PRO A 35 4.696 27.459 8.804 1.00 12.41 C ATOM 602 O PRO A 35 4.420 26.265 8.923 1.00 10.51 O ATOM 603 CB PRO A 35 3.996 29.255 7.197 1.00 40.43 C ATOM 604 CG PRO A 35 2.837 28.679 6.459 1.00 42.01 C ATOM 605 CD PRO A 35 3.398 27.577 5.603 1.00 52.32 C ATOM 0 HA PRO A 35 5.994 28.341 7.418 1.00 12.15 H new ATOM 0 HB2 PRO A 35 3.682 29.701 8.141 1.00 40.43 H new ATOM 0 HB3 PRO A 35 4.482 30.041 6.619 1.00 40.43 H new ATOM 0 HG2 PRO A 35 2.087 28.293 7.150 1.00 42.01 H new ATOM 0 HG3 PRO A 35 2.348 29.437 5.848 1.00 42.01 H new ATOM 0 HD2 PRO A 35 2.687 26.760 5.483 1.00 52.32 H new ATOM 0 HD3 PRO A 35 3.647 27.932 4.603 1.00 52.32 H new ATOM 613 N ARG A 36 4.800 28.285 9.840 1.00 25.24 N ATOM 614 CA ARG A 36 4.594 27.824 11.208 1.00 14.11 C ATOM 615 C ARG A 36 3.329 28.438 11.803 1.00 25.30 C ATOM 616 O ARG A 36 2.813 29.434 11.296 1.00 42.22 O ATOM 617 CB ARG A 36 5.802 28.178 12.076 1.00 24.23 C ATOM 618 CG ARG A 36 7.137 27.861 11.421 1.00 34.30 C ATOM 619 CD ARG A 36 7.247 26.386 11.067 1.00 73.03 C ATOM 620 NE ARG A 36 7.055 25.527 12.232 1.00 5.24 N ATOM 621 CZ ARG A 36 7.263 24.215 12.220 1.00 14.14 C ATOM 622 NH1 ARG A 36 7.666 23.614 11.109 1.00 12.44 N ATOM 623 NH2 ARG A 36 7.067 23.501 13.322 1.00 51.33 N ATOM 0 H ARG A 36 5.026 29.276 9.758 1.00 25.24 H new ATOM 0 HA ARG A 36 4.477 26.741 11.186 1.00 14.11 H new ATOM 0 HB2 ARG A 36 5.768 29.241 12.315 1.00 24.23 H new ATOM 0 HB3 ARG A 36 5.732 27.636 13.019 1.00 24.23 H new ATOM 0 HG2 ARG A 36 7.253 28.462 10.519 1.00 34.30 H new ATOM 0 HG3 ARG A 36 7.949 28.136 12.095 1.00 34.30 H new ATOM 0 HD2 ARG A 36 6.504 26.139 10.308 1.00 73.03 H new ATOM 0 HD3 ARG A 36 8.226 26.190 10.630 1.00 73.03 H new ATOM 0 HE ARG A 36 6.744 25.958 13.103 1.00 5.24 H new ATOM 0 HH11 ARG A 36 7.817 24.159 10.260 1.00 12.44 H new ATOM 0 HH12 ARG A 36 7.825 22.606 11.103 1.00 12.44 H new ATOM 0 HH21 ARG A 36 6.757 23.960 14.178 1.00 51.33 H new ATOM 0 HH22 ARG A 36 7.227 22.494 13.312 1.00 51.33 H new ATOM 637 N CYS A 37 2.837 27.836 12.880 1.00 54.11 N ATOM 638 CA CYS A 37 1.632 28.322 13.543 1.00 1.34 C ATOM 639 C CYS A 37 1.882 29.677 14.199 1.00 35.40 C ATOM 640 O CYS A 37 1.021 30.204 14.903 1.00 24.15 O ATOM 641 CB CYS A 37 1.160 27.314 14.592 1.00 73.14 C ATOM 642 SG CYS A 37 -0.291 26.356 14.093 1.00 25.15 S ATOM 0 H CYS A 37 3.253 27.011 13.312 1.00 54.11 H new ATOM 0 HA CYS A 37 0.854 28.441 12.788 1.00 1.34 H new ATOM 0 HB2 CYS A 37 1.977 26.627 14.814 1.00 73.14 H new ATOM 0 HB3 CYS A 37 0.931 27.846 15.515 1.00 73.14 H new ATOM 0 HG CYS A 37 -0.613 25.530 15.043 1.00 25.15 H new TER 648 CYS A 37