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= 0.64 (180deg=0) USER MOD Set 1.2: A 30 TYR OH : rot 180:sc= -0.197 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -146:sc= -0.161 (180deg=-0.923) 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= -0.474 X(o=-0.47,f=-0.2) USER MOD Single : A 8 THR OG1 : rot 180:sc= -1.02 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 X(o=0,f=-0.013) 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 2.386 -1.084 -0.673 1.00 43.02 N ATOM 2 CA MET A 1 1.835 -0.220 -1.710 1.00 53.22 C ATOM 3 C MET A 1 2.617 1.087 -1.802 1.00 34.31 C ATOM 4 O MET A 1 2.087 2.161 -1.516 1.00 30.20 O ATOM 5 CB MET A 1 0.360 0.074 -1.428 1.00 71.33 C ATOM 6 CG MET A 1 -0.487 -1.177 -1.258 1.00 22.20 C ATOM 7 SD MET A 1 -1.414 -1.183 0.289 1.00 61.05 S ATOM 8 CE MET A 1 -1.751 -2.932 0.474 1.00 31.25 C ATOM 0 H1 MET A 1 2.291 -2.078 -0.963 1.00 43.02 H new ATOM 0 H2 MET A 1 3.392 -0.859 -0.532 1.00 43.02 H new ATOM 0 H3 MET A 1 1.869 -0.932 0.217 1.00 43.02 H new ATOM 0 HA MET A 1 1.919 -0.741 -2.664 1.00 53.22 H new ATOM 0 HB2 MET A 1 0.285 0.679 -0.525 1.00 71.33 H new ATOM 0 HB3 MET A 1 -0.046 0.670 -2.246 1.00 71.33 H new ATOM 0 HG2 MET A 1 -1.182 -1.257 -2.094 1.00 22.20 H new ATOM 0 HG3 MET A 1 0.158 -2.055 -1.294 1.00 22.20 H new ATOM 0 HE1 MET A 1 -2.320 -3.098 1.389 1.00 31.25 H new ATOM 0 HE2 MET A 1 -2.328 -3.284 -0.381 1.00 31.25 H new ATOM 0 HE3 MET A 1 -0.810 -3.480 0.527 1.00 31.25 H new ATOM 18 N LYS A 2 3.880 0.988 -2.202 1.00 52.20 N ATOM 19 CA LYS A 2 4.735 2.162 -2.333 1.00 24.35 C ATOM 20 C LYS A 2 5.761 1.966 -3.444 1.00 43.12 C ATOM 21 O LYS A 2 6.967 1.961 -3.196 1.00 22.11 O ATOM 22 CB LYS A 2 5.449 2.447 -1.010 1.00 5.35 C ATOM 23 CG LYS A 2 4.580 3.164 0.009 1.00 74.21 C ATOM 24 CD LYS A 2 5.413 4.004 0.961 1.00 3.43 C ATOM 25 CE LYS A 2 4.689 4.238 2.278 1.00 11.41 C ATOM 26 NZ LYS A 2 4.438 5.686 2.524 1.00 64.42 N ATOM 0 H LYS A 2 4.334 0.107 -2.441 1.00 52.20 H new ATOM 0 HA LYS A 2 4.105 3.013 -2.590 1.00 24.35 H new ATOM 0 HB2 LYS A 2 5.793 1.505 -0.583 1.00 5.35 H new ATOM 0 HB3 LYS A 2 6.335 3.050 -1.208 1.00 5.35 H new ATOM 0 HG2 LYS A 2 3.863 3.802 -0.508 1.00 74.21 H new ATOM 0 HG3 LYS A 2 4.005 2.433 0.576 1.00 74.21 H new ATOM 0 HD2 LYS A 2 6.364 3.506 1.151 1.00 3.43 H new ATOM 0 HD3 LYS A 2 5.643 4.963 0.496 1.00 3.43 H new ATOM 0 HE2 LYS A 2 3.740 3.701 2.271 1.00 11.41 H new ATOM 0 HE3 LYS A 2 5.282 3.828 3.096 1.00 11.41 H new ATOM 0 HZ1 LYS A 2 3.943 5.803 3.431 1.00 64.42 H new ATOM 0 HZ2 LYS A 2 5.344 6.195 2.556 1.00 64.42 H new ATOM 0 HZ3 LYS A 2 3.851 6.072 1.757 1.00 64.42 H new ATOM 40 N PHE A 3 5.275 1.807 -4.671 1.00 30.13 N ATOM 41 CA PHE A 3 6.150 1.612 -5.821 1.00 21.33 C ATOM 42 C PHE A 3 6.114 2.826 -6.744 1.00 75.23 C ATOM 43 O PHE A 3 5.292 3.727 -6.572 1.00 63.15 O ATOM 44 CB PHE A 3 5.740 0.356 -6.593 1.00 54.44 C ATOM 45 CG PHE A 3 6.308 -0.911 -6.023 1.00 22.31 C ATOM 46 CD1 PHE A 3 7.019 -1.790 -6.825 1.00 2.45 C ATOM 47 CD2 PHE A 3 6.131 -1.225 -4.685 1.00 11.01 C ATOM 48 CE1 PHE A 3 7.544 -2.957 -6.303 1.00 1.04 C ATOM 49 CE2 PHE A 3 6.654 -2.391 -4.157 1.00 53.54 C ATOM 50 CZ PHE A 3 7.360 -3.258 -4.967 1.00 61.24 C ATOM 0 H PHE A 3 4.280 1.809 -4.894 1.00 30.13 H new ATOM 0 HA PHE A 3 7.169 1.488 -5.454 1.00 21.33 H new ATOM 0 HB2 PHE A 3 4.652 0.285 -6.603 1.00 54.44 H new ATOM 0 HB3 PHE A 3 6.063 0.455 -7.629 1.00 54.44 H new ATOM 0 HD1 PHE A 3 7.164 -1.560 -7.870 1.00 2.45 H new ATOM 0 HD2 PHE A 3 5.578 -0.551 -4.047 1.00 11.01 H new ATOM 0 HE1 PHE A 3 8.097 -3.633 -6.938 1.00 1.04 H new ATOM 0 HE2 PHE A 3 6.510 -2.623 -3.112 1.00 53.54 H new ATOM 0 HZ PHE A 3 7.768 -4.170 -4.557 1.00 61.24 H new ATOM 60 N LYS A 4 7.010 2.843 -7.725 1.00 21.12 N ATOM 61 CA LYS A 4 7.082 3.944 -8.677 1.00 50.53 C ATOM 62 C LYS A 4 6.763 3.464 -10.089 1.00 54.45 C ATOM 63 O LYS A 4 6.227 4.216 -10.905 1.00 65.40 O ATOM 64 CB LYS A 4 8.473 4.583 -8.646 1.00 74.44 C ATOM 65 CG LYS A 4 8.978 4.873 -7.244 1.00 32.44 C ATOM 66 CD LYS A 4 10.040 3.874 -6.816 1.00 33.43 C ATOM 67 CE LYS A 4 10.527 4.150 -5.402 1.00 20.44 C ATOM 68 NZ LYS A 4 11.529 5.251 -5.365 1.00 70.22 N ATOM 0 H LYS A 4 7.697 2.105 -7.881 1.00 21.12 H new ATOM 0 HA LYS A 4 6.340 4.689 -8.389 1.00 50.53 H new ATOM 0 HB2 LYS A 4 9.179 3.921 -9.148 1.00 74.44 H new ATOM 0 HB3 LYS A 4 8.449 5.513 -9.214 1.00 74.44 H new ATOM 0 HG2 LYS A 4 9.390 5.882 -7.206 1.00 32.44 H new ATOM 0 HG3 LYS A 4 8.144 4.842 -6.542 1.00 32.44 H new ATOM 0 HD2 LYS A 4 9.634 2.864 -6.872 1.00 33.43 H new ATOM 0 HD3 LYS A 4 10.882 3.918 -7.507 1.00 33.43 H new ATOM 0 HE2 LYS A 4 9.678 4.410 -4.770 1.00 20.44 H new ATOM 0 HE3 LYS A 4 10.968 3.244 -4.986 1.00 20.44 H new ATOM 0 HZ1 LYS A 4 11.836 5.408 -4.384 1.00 70.22 H new ATOM 0 HZ2 LYS A 4 12.351 4.992 -5.948 1.00 70.22 H new ATOM 0 HZ3 LYS A 4 11.101 6.123 -5.738 1.00 70.22 H new ATOM 82 N PHE A 5 7.093 2.208 -10.371 1.00 51.54 N ATOM 83 CA PHE A 5 6.841 1.628 -11.685 1.00 55.23 C ATOM 84 C PHE A 5 5.439 1.030 -11.755 1.00 73.43 C ATOM 85 O PHE A 5 4.795 1.051 -12.803 1.00 52.43 O ATOM 86 CB PHE A 5 7.883 0.553 -12.000 1.00 53.11 C ATOM 87 CG PHE A 5 9.276 1.094 -12.152 1.00 15.54 C ATOM 88 CD1 PHE A 5 9.591 1.951 -13.194 1.00 74.33 C ATOM 89 CD2 PHE A 5 10.270 0.747 -11.252 1.00 31.44 C ATOM 90 CE1 PHE A 5 10.871 2.451 -13.336 1.00 42.05 C ATOM 91 CE2 PHE A 5 11.552 1.244 -11.388 1.00 40.04 C ATOM 92 CZ PHE A 5 11.853 2.096 -12.433 1.00 4.33 C ATOM 0 H PHE A 5 7.536 1.572 -9.707 1.00 51.54 H new ATOM 0 HA PHE A 5 6.915 2.424 -12.426 1.00 55.23 H new ATOM 0 HB2 PHE A 5 7.876 -0.192 -11.205 1.00 53.11 H new ATOM 0 HB3 PHE A 5 7.598 0.041 -12.919 1.00 53.11 H new ATOM 0 HD1 PHE A 5 8.827 2.232 -13.904 1.00 74.33 H new ATOM 0 HD2 PHE A 5 10.040 0.080 -10.434 1.00 31.44 H new ATOM 0 HE1 PHE A 5 11.103 3.119 -14.152 1.00 42.05 H new ATOM 0 HE2 PHE A 5 12.318 0.967 -10.678 1.00 40.04 H new ATOM 0 HZ PHE A 5 12.855 2.484 -12.543 1.00 4.33 H new ATOM 102 N ASN A 6 4.973 0.495 -10.631 1.00 62.10 N ATOM 103 CA ASN A 6 3.648 -0.111 -10.564 1.00 64.12 C ATOM 104 C ASN A 6 2.585 0.845 -11.096 1.00 2.44 C ATOM 105 O ASN A 6 2.790 2.056 -11.180 1.00 4.54 O ATOM 106 CB ASN A 6 3.319 -0.509 -9.124 1.00 53.30 C ATOM 107 CG ASN A 6 3.567 -1.981 -8.859 1.00 71.14 C ATOM 108 OD1 ASN A 6 4.691 -2.466 -8.992 1.00 74.32 O ATOM 109 ND2 ASN A 6 2.516 -2.700 -8.483 1.00 54.11 N ATOM 0 H ASN A 6 5.493 0.469 -9.754 1.00 62.10 H new ATOM 0 HA ASN A 6 3.652 -1.004 -11.188 1.00 64.12 H new ATOM 0 HB2 ASN A 6 3.922 0.087 -8.439 1.00 53.30 H new ATOM 0 HB3 ASN A 6 2.275 -0.276 -8.915 1.00 53.30 H new ATOM 0 HD21 ASN A 6 2.622 -3.696 -8.291 1.00 54.11 H new ATOM 0 HD22 ASN A 6 1.603 -2.256 -8.386 1.00 54.11 H new ATOM 116 N PRO A 7 1.421 0.291 -11.463 1.00 34.41 N ATOM 117 CA PRO A 7 0.301 1.076 -11.991 1.00 44.14 C ATOM 118 C PRO A 7 -0.342 1.958 -10.926 1.00 70.35 C ATOM 119 O PRO A 7 -0.826 3.052 -11.220 1.00 23.43 O ATOM 120 CB PRO A 7 -0.686 0.009 -12.470 1.00 70.03 C ATOM 121 CG PRO A 7 -0.375 -1.192 -11.646 1.00 65.42 C ATOM 122 CD PRO A 7 1.106 -1.146 -11.390 1.00 65.21 C ATOM 0 HA PRO A 7 0.619 1.764 -12.775 1.00 44.14 H new ATOM 0 HB2 PRO A 7 -1.717 0.331 -12.327 1.00 70.03 H new ATOM 0 HB3 PRO A 7 -0.561 -0.197 -13.533 1.00 70.03 H new ATOM 0 HG2 PRO A 7 -0.933 -1.178 -10.710 1.00 65.42 H new ATOM 0 HG3 PRO A 7 -0.652 -2.107 -12.169 1.00 65.42 H new ATOM 0 HD2 PRO A 7 1.358 -1.564 -10.415 1.00 65.21 H new ATOM 0 HD3 PRO A 7 1.660 -1.717 -12.135 1.00 65.21 H new ATOM 130 N THR A 8 -0.345 1.475 -9.688 1.00 5.24 N ATOM 131 CA THR A 8 -0.929 2.219 -8.579 1.00 31.01 C ATOM 132 C THR A 8 -0.257 3.577 -8.413 1.00 54.33 C ATOM 133 O THR A 8 -0.813 4.484 -7.795 1.00 2.05 O ATOM 134 CB THR A 8 -0.815 1.438 -7.256 1.00 60.22 C ATOM 135 OG1 THR A 8 -1.711 1.988 -6.284 1.00 22.43 O ATOM 136 CG2 THR A 8 0.609 1.481 -6.723 1.00 41.42 C ATOM 0 H THR A 8 0.051 0.572 -9.428 1.00 5.24 H new ATOM 0 HA THR A 8 -1.983 2.365 -8.817 1.00 31.01 H new ATOM 0 HB THR A 8 -1.082 0.399 -7.449 1.00 60.22 H new ATOM 0 HG1 THR A 8 -1.634 1.485 -5.446 1.00 22.43 H new ATOM 0 HG21 THR A 8 0.665 0.923 -5.788 1.00 41.42 H new ATOM 0 HG22 THR A 8 1.284 1.035 -7.453 1.00 41.42 H new ATOM 0 HG23 THR A 8 0.900 2.516 -6.545 1.00 41.42 H new ATOM 144 N GLY A 9 0.942 3.711 -8.971 1.00 40.54 N ATOM 145 CA GLY A 9 1.670 4.963 -8.874 1.00 55.44 C ATOM 146 C GLY A 9 0.837 6.153 -9.310 1.00 61.12 C ATOM 147 O GLY A 9 0.876 7.212 -8.682 1.00 72.33 O ATOM 0 H GLY A 9 1.422 2.975 -9.489 1.00 40.54 H new ATOM 0 HA2 GLY A 9 1.998 5.110 -7.845 1.00 55.44 H new ATOM 0 HA3 GLY A 9 2.568 4.907 -9.490 1.00 55.44 H new ATOM 151 N THR A 10 0.082 5.981 -10.391 1.00 30.12 N ATOM 152 CA THR A 10 -0.761 7.049 -10.912 1.00 11.40 C ATOM 153 C THR A 10 -2.008 7.233 -10.055 1.00 55.02 C ATOM 154 O THR A 10 -2.324 8.346 -9.632 1.00 25.43 O ATOM 155 CB THR A 10 -1.187 6.770 -12.366 1.00 12.33 C ATOM 156 OG1 THR A 10 -0.031 6.566 -13.185 1.00 25.24 O ATOM 157 CG2 THR A 10 -2.009 7.924 -12.920 1.00 15.14 C ATOM 0 H THR A 10 0.038 5.112 -10.922 1.00 30.12 H new ATOM 0 HA THR A 10 -0.167 7.962 -10.884 1.00 11.40 H new ATOM 0 HB THR A 10 -1.801 5.870 -12.374 1.00 12.33 H new ATOM 0 HG1 THR A 10 -0.311 6.388 -14.107 1.00 25.24 H new ATOM 0 HG21 THR A 10 -2.298 7.704 -13.948 1.00 15.14 H new ATOM 0 HG22 THR A 10 -2.904 8.058 -12.312 1.00 15.14 H new ATOM 0 HG23 THR A 10 -1.415 8.838 -12.898 1.00 15.14 H new ATOM 165 N ILE A 11 -2.714 6.136 -9.803 1.00 31.21 N ATOM 166 CA ILE A 11 -3.926 6.177 -8.994 1.00 73.25 C ATOM 167 C ILE A 11 -3.662 6.824 -7.639 1.00 64.32 C ATOM 168 O ILE A 11 -4.327 7.787 -7.258 1.00 74.42 O ATOM 169 CB ILE A 11 -4.503 4.766 -8.773 1.00 55.24 C ATOM 170 CG1 ILE A 11 -4.864 4.123 -10.114 1.00 62.02 C ATOM 171 CG2 ILE A 11 -5.722 4.829 -7.865 1.00 55.03 C ATOM 172 CD1 ILE A 11 -3.857 3.096 -10.582 1.00 23.45 C ATOM 0 H ILE A 11 -2.468 5.208 -10.147 1.00 31.21 H new ATOM 0 HA ILE A 11 -4.652 6.776 -9.544 1.00 73.25 H new ATOM 0 HB ILE A 11 -3.744 4.151 -8.289 1.00 55.24 H new ATOM 0 HG12 ILE A 11 -5.842 3.649 -10.029 1.00 62.02 H new ATOM 0 HG13 ILE A 11 -4.953 4.903 -10.870 1.00 62.02 H new ATOM 0 HG21 ILE A 11 -6.119 3.824 -7.718 1.00 55.03 H new ATOM 0 HG22 ILE A 11 -5.436 5.251 -6.901 1.00 55.03 H new ATOM 0 HG23 ILE A 11 -6.486 5.457 -8.324 1.00 55.03 H new ATOM 0 HD11 ILE A 11 -4.177 2.682 -11.538 1.00 23.45 H new ATOM 0 HD12 ILE A 11 -2.882 3.569 -10.700 1.00 23.45 H new ATOM 0 HD13 ILE A 11 -3.785 2.295 -9.846 1.00 23.45 H new ATOM 184 N VAL A 12 -2.683 6.289 -6.915 1.00 54.02 N ATOM 185 CA VAL A 12 -2.328 6.816 -5.603 1.00 62.20 C ATOM 186 C VAL A 12 -2.037 8.311 -5.671 1.00 73.23 C ATOM 187 O VAL A 12 -2.271 9.045 -4.711 1.00 23.34 O ATOM 188 CB VAL A 12 -1.099 6.091 -5.022 1.00 12.34 C ATOM 189 CG1 VAL A 12 -0.672 6.733 -3.711 1.00 5.25 C ATOM 190 CG2 VAL A 12 -1.396 4.612 -4.829 1.00 24.24 C ATOM 0 H VAL A 12 -2.122 5.492 -7.215 1.00 54.02 H new ATOM 0 HA VAL A 12 -3.184 6.645 -4.951 1.00 62.20 H new ATOM 0 HB VAL A 12 -0.275 6.183 -5.730 1.00 12.34 H new ATOM 0 HG11 VAL A 12 0.197 6.208 -3.315 1.00 5.25 H new ATOM 0 HG12 VAL A 12 -0.417 7.779 -3.884 1.00 5.25 H new ATOM 0 HG13 VAL A 12 -1.490 6.673 -2.993 1.00 5.25 H new ATOM 0 HG21 VAL A 12 -0.517 4.115 -4.418 1.00 24.24 H new ATOM 0 HG22 VAL A 12 -2.234 4.496 -4.141 1.00 24.24 H new ATOM 0 HG23 VAL A 12 -1.650 4.164 -5.789 1.00 24.24 H new ATOM 200 N LYS A 13 -1.527 8.757 -6.814 1.00 2.11 N ATOM 201 CA LYS A 13 -1.205 10.166 -7.010 1.00 73.33 C ATOM 202 C LYS A 13 -2.469 10.982 -7.264 1.00 64.25 C ATOM 203 O LYS A 13 -2.565 12.140 -6.857 1.00 64.24 O ATOM 204 CB LYS A 13 -0.235 10.330 -8.182 1.00 62.12 C ATOM 205 CG LYS A 13 -0.834 11.062 -9.370 1.00 53.13 C ATOM 206 CD LYS A 13 0.166 11.194 -10.507 1.00 33.43 C ATOM 207 CE LYS A 13 0.997 12.461 -10.374 1.00 73.42 C ATOM 208 NZ LYS A 13 1.595 12.870 -11.675 1.00 11.21 N ATOM 0 H LYS A 13 -1.328 8.163 -7.619 1.00 2.11 H new ATOM 0 HA LYS A 13 -0.732 10.535 -6.100 1.00 73.33 H new ATOM 0 HB2 LYS A 13 0.647 10.871 -7.840 1.00 62.12 H new ATOM 0 HB3 LYS A 13 0.101 9.345 -8.505 1.00 62.12 H new ATOM 0 HG2 LYS A 13 -1.716 10.527 -9.721 1.00 53.13 H new ATOM 0 HG3 LYS A 13 -1.165 12.053 -9.059 1.00 53.13 H new ATOM 0 HD2 LYS A 13 0.824 10.325 -10.517 1.00 33.43 H new ATOM 0 HD3 LYS A 13 -0.364 11.203 -11.460 1.00 33.43 H new ATOM 0 HE2 LYS A 13 0.371 13.268 -9.992 1.00 73.42 H new ATOM 0 HE3 LYS A 13 1.790 12.300 -9.644 1.00 73.42 H new ATOM 0 HZ1 LYS A 13 2.154 13.737 -11.543 1.00 11.21 H new ATOM 0 HZ2 LYS A 13 2.212 12.111 -12.027 1.00 11.21 H new ATOM 0 HZ3 LYS A 13 0.837 13.048 -12.365 1.00 11.21 H new ATOM 222 N LYS A 14 -3.437 10.371 -7.939 1.00 23.53 N ATOM 223 CA LYS A 14 -4.696 11.039 -8.245 1.00 61.31 C ATOM 224 C LYS A 14 -5.603 11.079 -7.019 1.00 62.03 C ATOM 225 O LYS A 14 -6.142 12.129 -6.668 1.00 14.02 O ATOM 226 CB LYS A 14 -5.408 10.325 -9.396 1.00 54.55 C ATOM 227 CG LYS A 14 -4.658 10.400 -10.715 1.00 72.31 C ATOM 228 CD LYS A 14 -4.357 11.837 -11.105 1.00 23.00 C ATOM 229 CE LYS A 14 -3.700 11.917 -12.475 1.00 31.13 C ATOM 230 NZ LYS A 14 -2.870 13.144 -12.621 1.00 1.51 N ATOM 0 H LYS A 14 -3.373 9.413 -8.285 1.00 23.53 H new ATOM 0 HA LYS A 14 -4.472 12.063 -8.543 1.00 61.31 H new ATOM 0 HB2 LYS A 14 -5.553 9.278 -9.129 1.00 54.55 H new ATOM 0 HB3 LYS A 14 -6.399 10.761 -9.526 1.00 54.55 H new ATOM 0 HG2 LYS A 14 -3.726 9.841 -10.637 1.00 72.31 H new ATOM 0 HG3 LYS A 14 -5.249 9.926 -11.498 1.00 72.31 H new ATOM 0 HD2 LYS A 14 -5.281 12.415 -11.109 1.00 23.00 H new ATOM 0 HD3 LYS A 14 -3.702 12.288 -10.359 1.00 23.00 H new ATOM 0 HE2 LYS A 14 -3.077 11.036 -12.631 1.00 31.13 H new ATOM 0 HE3 LYS A 14 -4.469 11.904 -13.248 1.00 31.13 H new ATOM 0 HZ1 LYS A 14 -2.440 13.161 -13.568 1.00 1.51 H new ATOM 0 HZ2 LYS A 14 -3.469 13.985 -12.497 1.00 1.51 H new ATOM 0 HZ3 LYS A 14 -2.121 13.144 -11.900 1.00 1.51 H new ATOM 244 N LEU A 15 -5.765 9.931 -6.371 1.00 73.24 N ATOM 245 CA LEU A 15 -6.606 9.835 -5.183 1.00 0.21 C ATOM 246 C LEU A 15 -6.146 10.817 -4.110 1.00 50.22 C ATOM 247 O LEU A 15 -6.954 11.334 -3.338 1.00 11.21 O ATOM 248 CB LEU A 15 -6.581 8.409 -4.630 1.00 1.33 C ATOM 249 CG LEU A 15 -7.559 7.424 -5.270 1.00 63.52 C ATOM 250 CD1 LEU A 15 -8.956 7.611 -4.700 1.00 50.21 C ATOM 251 CD2 LEU A 15 -7.571 7.591 -6.783 1.00 22.04 C ATOM 0 H LEU A 15 -5.325 9.053 -6.648 1.00 73.24 H new ATOM 0 HA LEU A 15 -7.627 10.089 -5.469 1.00 0.21 H new ATOM 0 HB2 LEU A 15 -5.572 8.014 -4.744 1.00 1.33 H new ATOM 0 HB3 LEU A 15 -6.787 8.452 -3.561 1.00 1.33 H new ATOM 0 HG LEU A 15 -7.228 6.412 -5.039 1.00 63.52 H new ATOM 0 HD11 LEU A 15 -9.638 6.901 -5.168 1.00 50.21 H new ATOM 0 HD12 LEU A 15 -8.936 7.439 -3.624 1.00 50.21 H new ATOM 0 HD13 LEU A 15 -9.297 8.627 -4.899 1.00 50.21 H new ATOM 0 HD21 LEU A 15 -8.273 6.882 -7.222 1.00 22.04 H new ATOM 0 HD22 LEU A 15 -7.877 8.607 -7.035 1.00 22.04 H new ATOM 0 HD23 LEU A 15 -6.572 7.404 -7.178 1.00 22.04 H new ATOM 263 N THR A 16 -4.842 11.072 -4.069 1.00 1.53 N ATOM 264 CA THR A 16 -4.274 11.993 -3.092 1.00 10.10 C ATOM 265 C THR A 16 -4.589 13.440 -3.453 1.00 12.35 C ATOM 266 O THR A 16 -4.693 14.298 -2.577 1.00 12.54 O ATOM 267 CB THR A 16 -2.747 11.824 -2.982 1.00 41.24 C ATOM 268 OG1 THR A 16 -2.430 10.491 -2.566 1.00 11.44 O ATOM 269 CG2 THR A 16 -2.162 12.822 -1.995 1.00 5.41 C ATOM 0 H THR A 16 -4.159 10.654 -4.701 1.00 1.53 H new ATOM 0 HA THR A 16 -4.729 11.754 -2.131 1.00 10.10 H new ATOM 0 HB THR A 16 -2.311 12.010 -3.964 1.00 41.24 H new ATOM 0 HG1 THR A 16 -2.160 9.961 -3.345 1.00 11.44 H new ATOM 0 HG21 THR A 16 -1.083 12.683 -1.934 1.00 5.41 H new ATOM 0 HG22 THR A 16 -2.379 13.836 -2.331 1.00 5.41 H new ATOM 0 HG23 THR A 16 -2.604 12.663 -1.012 1.00 5.41 H new ATOM 277 N GLN A 17 -4.741 13.703 -4.746 1.00 43.55 N ATOM 278 CA GLN A 17 -5.044 15.048 -5.222 1.00 13.13 C ATOM 279 C GLN A 17 -6.295 15.596 -4.543 1.00 32.13 C ATOM 280 O GLN A 17 -6.466 16.809 -4.420 1.00 13.01 O ATOM 281 CB GLN A 17 -5.233 15.045 -6.740 1.00 34.14 C ATOM 282 CG GLN A 17 -4.520 16.188 -7.444 1.00 60.50 C ATOM 283 CD GLN A 17 -4.170 15.859 -8.882 1.00 54.11 C ATOM 284 OE1 GLN A 17 -5.036 15.851 -9.757 1.00 75.03 O ATOM 285 NE2 GLN A 17 -2.896 15.586 -9.134 1.00 45.02 N ATOM 0 H GLN A 17 -4.659 13.003 -5.483 1.00 43.55 H new ATOM 0 HA GLN A 17 -4.203 15.694 -4.970 1.00 13.13 H new ATOM 0 HB2 GLN A 17 -4.869 14.099 -7.141 1.00 34.14 H new ATOM 0 HB3 GLN A 17 -6.298 15.098 -6.965 1.00 34.14 H new ATOM 0 HG2 GLN A 17 -5.153 17.075 -7.422 1.00 60.50 H new ATOM 0 HG3 GLN A 17 -3.608 16.433 -6.899 1.00 60.50 H new ATOM 0 HE21 GLN A 17 -2.211 15.604 -8.378 1.00 45.02 H new ATOM 0 HE22 GLN A 17 -2.601 15.358 -10.084 1.00 45.02 H new ATOM 294 N TYR A 18 -7.167 14.695 -4.104 1.00 23.42 N ATOM 295 CA TYR A 18 -8.404 15.088 -3.440 1.00 23.34 C ATOM 296 C TYR A 18 -8.238 15.069 -1.923 1.00 63.42 C ATOM 297 O TYR A 18 -8.908 15.810 -1.206 1.00 35.24 O ATOM 298 CB TYR A 18 -9.546 14.157 -3.851 1.00 21.05 C ATOM 299 CG TYR A 18 -9.841 14.179 -5.333 1.00 55.12 C ATOM 300 CD1 TYR A 18 -9.001 13.542 -6.238 1.00 54.14 C ATOM 301 CD2 TYR A 18 -10.960 14.838 -5.829 1.00 62.41 C ATOM 302 CE1 TYR A 18 -9.267 13.560 -7.594 1.00 41.20 C ATOM 303 CE2 TYR A 18 -11.234 14.860 -7.183 1.00 21.32 C ATOM 304 CZ TYR A 18 -10.385 14.220 -8.061 1.00 64.22 C ATOM 305 OH TYR A 18 -10.653 14.241 -9.411 1.00 34.44 O ATOM 0 H TYR A 18 -7.040 13.687 -4.196 1.00 23.42 H new ATOM 0 HA TYR A 18 -8.645 16.105 -3.748 1.00 23.34 H new ATOM 0 HB2 TYR A 18 -9.298 13.138 -3.554 1.00 21.05 H new ATOM 0 HB3 TYR A 18 -10.447 14.438 -3.305 1.00 21.05 H new ATOM 0 HD1 TYR A 18 -8.125 13.024 -5.876 1.00 54.14 H new ATOM 0 HD2 TYR A 18 -11.627 15.341 -5.144 1.00 62.41 H new ATOM 0 HE1 TYR A 18 -8.604 13.060 -8.284 1.00 41.20 H new ATOM 0 HE2 TYR A 18 -12.108 15.376 -7.552 1.00 21.32 H new ATOM 0 HH TYR A 18 -11.477 14.746 -9.573 1.00 34.44 H new ATOM 315 N GLU A 19 -7.338 14.215 -1.444 1.00 11.44 N ATOM 316 CA GLU A 19 -7.083 14.099 -0.013 1.00 14.25 C ATOM 317 C GLU A 19 -6.310 15.309 0.502 1.00 4.45 C ATOM 318 O GLU A 19 -6.550 15.787 1.612 1.00 61.41 O ATOM 319 CB GLU A 19 -6.304 12.817 0.287 1.00 73.21 C ATOM 320 CG GLU A 19 -7.043 11.549 -0.110 1.00 4.43 C ATOM 321 CD GLU A 19 -8.207 11.240 0.811 1.00 22.13 C ATOM 322 OE1 GLU A 19 -9.188 10.626 0.341 1.00 5.01 O ATOM 323 OE2 GLU A 19 -8.138 11.611 2.001 1.00 4.44 O ATOM 0 H GLU A 19 -6.774 13.595 -2.025 1.00 11.44 H new ATOM 0 HA GLU A 19 -8.045 14.059 0.499 1.00 14.25 H new ATOM 0 HB2 GLU A 19 -5.349 12.851 -0.238 1.00 73.21 H new ATOM 0 HB3 GLU A 19 -6.080 12.779 1.353 1.00 73.21 H new ATOM 0 HG2 GLU A 19 -7.410 11.651 -1.131 1.00 4.43 H new ATOM 0 HG3 GLU A 19 -6.347 10.710 -0.104 1.00 4.43 H new ATOM 330 N ILE A 20 -5.380 15.800 -0.311 1.00 34.22 N ATOM 331 CA ILE A 20 -4.572 16.954 0.062 1.00 62.12 C ATOM 332 C ILE A 20 -5.450 18.130 0.475 1.00 20.03 C ATOM 333 O ILE A 20 -5.074 18.927 1.334 1.00 23.12 O ATOM 334 CB ILE A 20 -3.654 17.395 -1.093 1.00 64.45 C ATOM 335 CG1 ILE A 20 -2.738 16.243 -1.514 1.00 3.24 C ATOM 336 CG2 ILE A 20 -2.833 18.609 -0.684 1.00 74.15 C ATOM 337 CD1 ILE A 20 -2.521 16.158 -3.008 1.00 41.12 C ATOM 0 H ILE A 20 -5.168 15.416 -1.232 1.00 34.22 H new ATOM 0 HA ILE A 20 -3.957 16.648 0.908 1.00 62.12 H new ATOM 0 HB ILE A 20 -4.275 17.671 -1.945 1.00 64.45 H new ATOM 0 HG12 ILE A 20 -1.773 16.358 -1.021 1.00 3.24 H new ATOM 0 HG13 ILE A 20 -3.165 15.303 -1.163 1.00 3.24 H new ATOM 0 HG21 ILE A 20 -2.189 18.908 -1.511 1.00 74.15 H new ATOM 0 HG22 ILE A 20 -3.502 19.431 -0.429 1.00 74.15 H new ATOM 0 HG23 ILE A 20 -2.219 18.358 0.181 1.00 74.15 H new ATOM 0 HD11 ILE A 20 -1.862 15.319 -3.233 1.00 41.12 H new ATOM 0 HD12 ILE A 20 -3.479 16.011 -3.507 1.00 41.12 H new ATOM 0 HD13 ILE A 20 -2.065 17.082 -3.363 1.00 41.12 H new ATOM 349 N ALA A 21 -6.623 18.231 -0.141 1.00 31.20 N ATOM 350 CA ALA A 21 -7.557 19.307 0.166 1.00 71.04 C ATOM 351 C ALA A 21 -7.805 19.408 1.667 1.00 62.21 C ATOM 352 O ALA A 21 -7.799 20.500 2.234 1.00 2.33 O ATOM 353 CB ALA A 21 -8.869 19.094 -0.575 1.00 33.14 C ATOM 0 H ALA A 21 -6.949 17.581 -0.856 1.00 31.20 H new ATOM 0 HA ALA A 21 -7.113 20.246 -0.166 1.00 71.04 H new ATOM 0 HB1 ALA A 21 -9.557 19.905 -0.337 1.00 33.14 H new ATOM 0 HB2 ALA A 21 -8.682 19.080 -1.649 1.00 33.14 H new ATOM 0 HB3 ALA A 21 -9.308 18.144 -0.271 1.00 33.14 H new ATOM 359 N TRP A 22 -8.023 18.263 2.304 1.00 42.13 N ATOM 360 CA TRP A 22 -8.274 18.223 3.740 1.00 5.41 C ATOM 361 C TRP A 22 -7.190 18.978 4.503 1.00 71.12 C ATOM 362 O TRP A 22 -7.483 19.744 5.421 1.00 21.22 O ATOM 363 CB TRP A 22 -8.343 16.775 4.227 1.00 44.03 C ATOM 364 CG TRP A 22 -8.543 16.655 5.707 1.00 30.32 C ATOM 365 CD1 TRP A 22 -7.573 16.651 6.668 1.00 5.20 C ATOM 366 CD2 TRP A 22 -9.792 16.519 6.395 1.00 65.34 C ATOM 367 NE1 TRP A 22 -8.143 16.521 7.911 1.00 4.05 N ATOM 368 CE2 TRP A 22 -9.503 16.439 7.771 1.00 23.30 C ATOM 369 CE3 TRP A 22 -11.125 16.459 5.982 1.00 72.32 C ATOM 370 CZ2 TRP A 22 -10.499 16.301 8.734 1.00 71.24 C ATOM 371 CZ3 TRP A 22 -12.113 16.321 6.938 1.00 10.44 C ATOM 372 CH2 TRP A 22 -11.796 16.245 8.301 1.00 32.42 C ATOM 0 H TRP A 22 -8.031 17.350 1.849 1.00 42.13 H new ATOM 0 HA TRP A 22 -9.231 18.708 3.930 1.00 5.41 H new ATOM 0 HB2 TRP A 22 -9.159 16.266 3.715 1.00 44.03 H new ATOM 0 HB3 TRP A 22 -7.423 16.262 3.949 1.00 44.03 H new ATOM 0 HD1 TRP A 22 -6.513 16.737 6.479 1.00 5.20 H new ATOM 0 HE1 TRP A 22 -7.636 16.490 8.795 1.00 4.05 H new ATOM 0 HE3 TRP A 22 -11.379 16.519 4.934 1.00 72.32 H new ATOM 0 HZ2 TRP A 22 -10.257 16.240 9.785 1.00 71.24 H new ATOM 0 HZ3 TRP A 22 -13.147 16.271 6.630 1.00 10.44 H new ATOM 0 HH2 TRP A 22 -12.591 16.140 9.024 1.00 32.42 H new ATOM 383 N PHE A 23 -5.938 18.757 4.117 1.00 41.13 N ATOM 384 CA PHE A 23 -4.810 19.416 4.765 1.00 14.35 C ATOM 385 C PHE A 23 -4.696 20.869 4.313 1.00 41.01 C ATOM 386 O PHE A 23 -4.226 21.729 5.058 1.00 22.34 O ATOM 387 CB PHE A 23 -3.510 18.670 4.458 1.00 53.43 C ATOM 388 CG PHE A 23 -2.277 19.495 4.691 1.00 63.12 C ATOM 389 CD1 PHE A 23 -1.629 20.111 3.632 1.00 22.12 C ATOM 390 CD2 PHE A 23 -1.765 19.653 5.968 1.00 4.55 C ATOM 391 CE1 PHE A 23 -0.493 20.871 3.843 1.00 35.43 C ATOM 392 CE2 PHE A 23 -0.630 20.412 6.186 1.00 51.33 C ATOM 393 CZ PHE A 23 0.007 21.021 5.122 1.00 70.53 C ATOM 0 H PHE A 23 -5.679 18.126 3.358 1.00 41.13 H new ATOM 0 HA PHE A 23 -4.983 19.401 5.841 1.00 14.35 H new ATOM 0 HB2 PHE A 23 -3.460 17.774 5.076 1.00 53.43 H new ATOM 0 HB3 PHE A 23 -3.526 18.340 3.419 1.00 53.43 H new ATOM 0 HD1 PHE A 23 -2.016 19.996 2.630 1.00 22.12 H new ATOM 0 HD2 PHE A 23 -2.258 19.178 6.803 1.00 4.55 H new ATOM 0 HE1 PHE A 23 0.002 21.346 3.009 1.00 35.43 H new ATOM 0 HE2 PHE A 23 -0.242 20.529 7.187 1.00 51.33 H new ATOM 0 HZ PHE A 23 0.894 21.613 5.290 1.00 70.53 H new ATOM 403 N LYS A 24 -5.129 21.136 3.085 1.00 24.33 N ATOM 404 CA LYS A 24 -5.076 22.483 2.531 1.00 14.41 C ATOM 405 C LYS A 24 -5.929 23.444 3.354 1.00 32.41 C ATOM 406 O LYS A 24 -5.638 24.636 3.432 1.00 3.12 O ATOM 407 CB LYS A 24 -5.554 22.478 1.077 1.00 14.03 C ATOM 408 CG LYS A 24 -5.514 23.846 0.419 1.00 52.13 C ATOM 409 CD LYS A 24 -4.185 24.092 -0.275 1.00 1.31 C ATOM 410 CE LYS A 24 -3.999 25.562 -0.618 1.00 53.35 C ATOM 411 NZ LYS A 24 -4.890 25.988 -1.734 1.00 25.12 N ATOM 0 H LYS A 24 -5.521 20.436 2.455 1.00 24.33 H new ATOM 0 HA LYS A 24 -4.041 22.823 2.566 1.00 14.41 H new ATOM 0 HB2 LYS A 24 -4.935 21.789 0.502 1.00 14.03 H new ATOM 0 HB3 LYS A 24 -6.574 22.096 1.040 1.00 14.03 H new ATOM 0 HG2 LYS A 24 -6.324 23.926 -0.306 1.00 52.13 H new ATOM 0 HG3 LYS A 24 -5.681 24.617 1.171 1.00 52.13 H new ATOM 0 HD2 LYS A 24 -3.370 23.762 0.369 1.00 1.31 H new ATOM 0 HD3 LYS A 24 -4.133 23.495 -1.186 1.00 1.31 H new ATOM 0 HE2 LYS A 24 -4.205 26.170 0.263 1.00 53.35 H new ATOM 0 HE3 LYS A 24 -2.960 25.742 -0.894 1.00 53.35 H new ATOM 0 HZ1 LYS A 24 -4.873 27.025 -1.815 1.00 25.12 H new ATOM 0 HZ2 LYS A 24 -4.558 25.565 -2.624 1.00 25.12 H new ATOM 0 HZ3 LYS A 24 -5.862 25.672 -1.542 1.00 25.12 H new ATOM 425 N ASN A 25 -6.983 22.915 3.967 1.00 31.34 N ATOM 426 CA ASN A 25 -7.878 23.725 4.786 1.00 43.43 C ATOM 427 C ASN A 25 -7.276 23.976 6.165 1.00 21.31 C ATOM 428 O ASN A 25 -7.770 24.805 6.929 1.00 2.13 O ATOM 429 CB ASN A 25 -9.237 23.037 4.927 1.00 0.51 C ATOM 430 CG ASN A 25 -9.980 22.949 3.608 1.00 13.32 C ATOM 431 OD1 ASN A 25 -10.211 23.960 2.944 1.00 64.10 O ATOM 432 ND2 ASN A 25 -10.360 21.736 3.223 1.00 2.41 N ATOM 0 H ASN A 25 -7.238 21.929 3.912 1.00 31.34 H new ATOM 0 HA ASN A 25 -8.015 24.686 4.289 1.00 43.43 H new ATOM 0 HB2 ASN A 25 -9.093 22.034 5.328 1.00 0.51 H new ATOM 0 HB3 ASN A 25 -9.845 23.584 5.648 1.00 0.51 H new ATOM 0 HD21 ASN A 25 -10.865 21.614 2.345 1.00 2.41 H new ATOM 0 HD22 ASN A 25 -10.147 20.926 3.805 1.00 2.41 H new ATOM 439 N LYS A 26 -6.205 23.253 6.478 1.00 55.15 N ATOM 440 CA LYS A 26 -5.534 23.397 7.764 1.00 65.35 C ATOM 441 C LYS A 26 -4.384 24.395 7.668 1.00 13.25 C ATOM 442 O LYS A 26 -4.063 25.082 8.639 1.00 32.31 O ATOM 443 CB LYS A 26 -5.007 22.041 8.241 1.00 14.45 C ATOM 444 CG LYS A 26 -6.008 20.910 8.082 1.00 13.04 C ATOM 445 CD LYS A 26 -7.215 21.102 8.986 1.00 24.53 C ATOM 446 CE LYS A 26 -8.385 20.236 8.545 1.00 40.45 C ATOM 447 NZ LYS A 26 -9.682 20.751 9.065 1.00 72.44 N ATOM 0 H LYS A 26 -5.784 22.561 5.858 1.00 55.15 H new ATOM 0 HA LYS A 26 -6.260 23.773 8.485 1.00 65.35 H new ATOM 0 HB2 LYS A 26 -4.103 21.796 7.684 1.00 14.45 H new ATOM 0 HB3 LYS A 26 -4.724 22.119 9.291 1.00 14.45 H new ATOM 0 HG2 LYS A 26 -6.335 20.856 7.044 1.00 13.04 H new ATOM 0 HG3 LYS A 26 -5.526 19.961 8.314 1.00 13.04 H new ATOM 0 HD2 LYS A 26 -6.945 20.855 10.013 1.00 24.53 H new ATOM 0 HD3 LYS A 26 -7.514 22.150 8.978 1.00 24.53 H new ATOM 0 HE2 LYS A 26 -8.419 20.199 7.456 1.00 40.45 H new ATOM 0 HE3 LYS A 26 -8.233 19.215 8.894 1.00 40.45 H new ATOM 0 HZ1 LYS A 26 -10.455 20.134 8.743 1.00 72.44 H new ATOM 0 HZ2 LYS A 26 -9.659 20.763 10.105 1.00 72.44 H new ATOM 0 HZ3 LYS A 26 -9.839 21.716 8.711 1.00 72.44 H new ATOM 461 N HIS A 27 -3.769 24.472 6.493 1.00 42.13 N ATOM 462 CA HIS A 27 -2.656 25.389 6.271 1.00 73.12 C ATOM 463 C HIS A 27 -2.750 26.033 4.891 1.00 51.02 C ATOM 464 O HIS A 27 -2.595 27.245 4.749 1.00 55.21 O ATOM 465 CB HIS A 27 -1.324 24.652 6.413 1.00 73.22 C ATOM 466 CG HIS A 27 -1.175 23.930 7.717 1.00 73.13 C ATOM 467 ND1 HIS A 27 -1.720 22.686 7.955 1.00 73.23 N ATOM 468 CD2 HIS A 27 -0.537 24.284 8.856 1.00 24.54 C ATOM 469 CE1 HIS A 27 -1.425 22.306 9.185 1.00 44.20 C ATOM 470 NE2 HIS A 27 -0.706 23.258 9.753 1.00 35.25 N ATOM 0 H HIS A 27 -4.022 23.911 5.680 1.00 42.13 H new ATOM 0 HA HIS A 27 -2.709 26.175 7.024 1.00 73.12 H new ATOM 0 HB2 HIS A 27 -1.226 23.936 5.597 1.00 73.22 H new ATOM 0 HB3 HIS A 27 -0.509 25.368 6.308 1.00 73.22 H new ATOM 0 HD2 HIS A 27 0.004 25.202 9.028 1.00 24.54 H new ATOM 0 HE1 HIS A 27 -1.721 21.376 9.648 1.00 44.20 H new ATOM 0 HE2 HIS A 27 -0.336 23.235 10.703 1.00 35.25 H new ATOM 478 N GLY A 28 -3.004 25.212 3.876 1.00 41.42 N ATOM 479 CA GLY A 28 -3.113 25.720 2.521 1.00 42.33 C ATOM 480 C GLY A 28 -1.838 25.524 1.724 1.00 53.31 C ATOM 481 O GLY A 28 -1.550 26.289 0.803 1.00 61.10 O ATOM 0 H GLY A 28 -3.136 24.205 3.968 1.00 41.42 H new ATOM 0 HA2 GLY A 28 -3.936 25.218 2.013 1.00 42.33 H new ATOM 0 HA3 GLY A 28 -3.358 26.782 2.553 1.00 42.33 H new ATOM 485 N TYR A 29 -1.073 24.499 2.079 1.00 65.41 N ATOM 486 CA TYR A 29 0.181 24.207 1.393 1.00 74.01 C ATOM 487 C TYR A 29 0.207 22.765 0.896 1.00 30.33 C ATOM 488 O TYR A 29 -0.793 22.051 0.975 1.00 20.40 O ATOM 489 CB TYR A 29 1.367 24.459 2.325 1.00 61.02 C ATOM 490 CG TYR A 29 1.701 25.923 2.497 1.00 2.54 C ATOM 491 CD1 TYR A 29 0.850 26.773 3.194 1.00 23.33 C ATOM 492 CD2 TYR A 29 2.867 26.458 1.963 1.00 52.31 C ATOM 493 CE1 TYR A 29 1.151 28.112 3.354 1.00 70.41 C ATOM 494 CE2 TYR A 29 3.176 27.795 2.119 1.00 42.52 C ATOM 495 CZ TYR A 29 2.315 28.618 2.815 1.00 41.11 C ATOM 496 OH TYR A 29 2.619 29.951 2.971 1.00 1.02 O ATOM 0 H TYR A 29 -1.298 23.856 2.838 1.00 65.41 H new ATOM 0 HA TYR A 29 0.258 24.870 0.531 1.00 74.01 H new ATOM 0 HB2 TYR A 29 1.149 24.028 3.302 1.00 61.02 H new ATOM 0 HB3 TYR A 29 2.242 23.939 1.935 1.00 61.02 H new ATOM 0 HD1 TYR A 29 -0.062 26.380 3.618 1.00 23.33 H new ATOM 0 HD2 TYR A 29 3.543 25.817 1.417 1.00 52.31 H new ATOM 0 HE1 TYR A 29 0.478 28.759 3.898 1.00 70.41 H new ATOM 0 HE2 TYR A 29 4.087 28.194 1.698 1.00 42.52 H new ATOM 0 HH TYR A 29 3.474 30.145 2.533 1.00 1.02 H new ATOM 506 N TYR A 30 1.358 22.343 0.385 1.00 23.04 N ATOM 507 CA TYR A 30 1.516 20.987 -0.126 1.00 64.22 C ATOM 508 C TYR A 30 2.937 20.480 0.103 1.00 41.32 C ATOM 509 O TYR A 30 3.163 19.462 0.757 1.00 0.33 O ATOM 510 CB TYR A 30 1.180 20.939 -1.618 1.00 3.44 C ATOM 511 CG TYR A 30 0.051 21.864 -2.013 1.00 72.55 C ATOM 512 CD1 TYR A 30 -1.249 21.389 -2.142 1.00 23.41 C ATOM 513 CD2 TYR A 30 0.283 23.211 -2.260 1.00 61.10 C ATOM 514 CE1 TYR A 30 -2.284 22.229 -2.504 1.00 22.11 C ATOM 515 CE2 TYR A 30 -0.746 24.059 -2.621 1.00 70.31 C ATOM 516 CZ TYR A 30 -2.027 23.563 -2.742 1.00 15.10 C ATOM 517 OH TYR A 30 -3.055 24.404 -3.103 1.00 11.11 O ATOM 0 H TYR A 30 2.196 22.921 0.314 1.00 23.04 H new ATOM 0 HA TYR A 30 0.827 20.340 0.416 1.00 64.22 H new ATOM 0 HB2 TYR A 30 2.070 21.200 -2.191 1.00 3.44 H new ATOM 0 HB3 TYR A 30 0.914 19.917 -1.890 1.00 3.44 H new ATOM 0 HD1 TYR A 30 -1.453 20.345 -1.956 1.00 23.41 H new ATOM 0 HD2 TYR A 30 1.285 23.602 -2.168 1.00 61.10 H new ATOM 0 HE1 TYR A 30 -3.288 21.844 -2.600 1.00 22.11 H new ATOM 0 HE2 TYR A 30 -0.548 25.104 -2.807 1.00 70.31 H new ATOM 0 HH TYR A 30 -2.706 25.310 -3.233 1.00 11.11 H new ATOM 527 N PRO A 31 3.920 21.208 -0.449 1.00 14.11 N ATOM 528 CA PRO A 31 5.336 20.854 -0.318 1.00 60.24 C ATOM 529 C PRO A 31 5.854 21.051 1.102 1.00 24.11 C ATOM 530 O PRO A 31 5.075 21.239 2.036 1.00 23.04 O ATOM 531 CB PRO A 31 6.033 21.819 -1.281 1.00 21.23 C ATOM 532 CG PRO A 31 5.114 22.988 -1.377 1.00 25.34 C ATOM 533 CD PRO A 31 3.723 22.433 -1.242 1.00 43.10 C ATOM 0 HA PRO A 31 5.516 19.803 -0.542 1.00 60.24 H new ATOM 0 HB2 PRO A 31 7.012 22.115 -0.905 1.00 21.23 H new ATOM 0 HB3 PRO A 31 6.192 21.359 -2.256 1.00 21.23 H new ATOM 0 HG2 PRO A 31 5.323 23.714 -0.591 1.00 25.34 H new ATOM 0 HG3 PRO A 31 5.237 23.504 -2.329 1.00 25.34 H new ATOM 0 HD2 PRO A 31 3.057 23.135 -0.739 1.00 43.10 H new ATOM 0 HD3 PRO A 31 3.281 22.216 -2.214 1.00 43.10 H new ATOM 541 N TRP A 32 7.173 21.007 1.257 1.00 54.11 N ATOM 542 CA TRP A 32 7.795 21.182 2.565 1.00 74.54 C ATOM 543 C TRP A 32 7.925 22.660 2.912 1.00 5.23 C ATOM 544 O TRP A 32 8.488 23.015 3.948 1.00 53.55 O ATOM 545 CB TRP A 32 9.171 20.515 2.591 1.00 40.05 C ATOM 546 CG TRP A 32 10.256 21.371 2.011 1.00 5.04 C ATOM 547 CD1 TRP A 32 11.125 22.170 2.699 1.00 62.41 C ATOM 548 CD2 TRP A 32 10.587 21.515 0.626 1.00 51.02 C ATOM 549 NE1 TRP A 32 11.976 22.801 1.824 1.00 12.41 N ATOM 550 CE2 TRP A 32 11.667 22.416 0.546 1.00 12.05 C ATOM 551 CE3 TRP A 32 10.077 20.969 -0.555 1.00 42.23 C ATOM 552 CZ2 TRP A 32 12.243 22.782 -0.667 1.00 53.21 C ATOM 553 CZ3 TRP A 32 10.650 21.334 -1.759 1.00 33.10 C ATOM 554 CH2 TRP A 32 11.724 22.233 -1.808 1.00 34.43 C ATOM 0 H TRP A 32 7.832 20.852 0.494 1.00 54.11 H new ATOM 0 HA TRP A 32 7.156 20.709 3.310 1.00 74.54 H new ATOM 0 HB2 TRP A 32 9.426 20.265 3.621 1.00 40.05 H new ATOM 0 HB3 TRP A 32 9.123 19.577 2.038 1.00 40.05 H new ATOM 0 HD1 TRP A 32 11.141 22.288 3.772 1.00 62.41 H new ATOM 0 HE1 TRP A 32 12.718 23.451 2.084 1.00 12.41 H new ATOM 0 HE3 TRP A 32 9.250 20.275 -0.528 1.00 42.23 H new ATOM 0 HZ2 TRP A 32 13.070 23.475 -0.706 1.00 53.21 H new ATOM 0 HZ3 TRP A 32 10.263 20.919 -2.678 1.00 33.10 H new ATOM 0 HH2 TRP A 32 12.150 22.498 -2.764 1.00 34.43 H new ATOM 565 N GLU A 33 7.403 23.517 2.041 1.00 53.32 N ATOM 566 CA GLU A 33 7.463 24.958 2.257 1.00 11.15 C ATOM 567 C GLU A 33 6.282 25.431 3.101 1.00 42.24 C ATOM 568 O GLU A 33 5.626 26.419 2.769 1.00 10.13 O ATOM 569 CB GLU A 33 7.476 25.698 0.918 1.00 71.51 C ATOM 570 CG GLU A 33 8.453 25.115 -0.090 1.00 34.44 C ATOM 571 CD GLU A 33 8.331 25.755 -1.458 1.00 54.54 C ATOM 572 OE1 GLU A 33 7.249 26.299 -1.764 1.00 14.42 O ATOM 573 OE2 GLU A 33 9.316 25.713 -2.224 1.00 1.10 O ATOM 0 H GLU A 33 6.934 23.239 1.179 1.00 53.32 H new ATOM 0 HA GLU A 33 8.385 25.180 2.795 1.00 11.15 H new ATOM 0 HB2 GLU A 33 6.473 25.679 0.492 1.00 71.51 H new ATOM 0 HB3 GLU A 33 7.728 26.744 1.093 1.00 71.51 H new ATOM 0 HG2 GLU A 33 9.470 25.246 0.279 1.00 34.44 H new ATOM 0 HG3 GLU A 33 8.281 24.042 -0.178 1.00 34.44 H new ATOM 580 N ILE A 34 6.018 24.719 4.191 1.00 61.24 N ATOM 581 CA ILE A 34 4.918 25.066 5.081 1.00 34.32 C ATOM 582 C ILE A 34 5.404 25.915 6.251 1.00 73.31 C ATOM 583 O ILE A 34 6.408 25.612 6.895 1.00 22.41 O ATOM 584 CB ILE A 34 4.220 23.807 5.630 1.00 15.31 C ATOM 585 CG1 ILE A 34 3.711 22.937 4.479 1.00 22.42 C ATOM 586 CG2 ILE A 34 3.074 24.197 6.553 1.00 63.13 C ATOM 587 CD1 ILE A 34 3.707 21.458 4.797 1.00 72.33 C ATOM 0 H ILE A 34 6.551 23.898 4.479 1.00 61.24 H new ATOM 0 HA ILE A 34 4.204 25.640 4.491 1.00 34.32 H new ATOM 0 HB ILE A 34 4.944 23.229 6.205 1.00 15.31 H new ATOM 0 HG12 ILE A 34 2.699 23.248 4.219 1.00 22.42 H new ATOM 0 HG13 ILE A 34 4.333 23.110 3.601 1.00 22.42 H new ATOM 0 HG21 ILE A 34 2.590 23.297 6.933 1.00 63.13 H new ATOM 0 HG22 ILE A 34 3.462 24.781 7.388 1.00 63.13 H new ATOM 0 HG23 ILE A 34 2.348 24.793 6.000 1.00 63.13 H new ATOM 0 HD11 ILE A 34 3.334 20.902 3.937 1.00 72.33 H new ATOM 0 HD12 ILE A 34 4.721 21.133 5.028 1.00 72.33 H new ATOM 0 HD13 ILE A 34 3.062 21.272 5.656 1.00 72.33 H new ATOM 599 N PRO A 35 4.674 27.004 6.535 1.00 62.12 N ATOM 600 CA PRO A 35 5.010 27.918 7.630 1.00 4.41 C ATOM 601 C PRO A 35 4.784 27.289 9.001 1.00 50.44 C ATOM 602 O PRO A 35 4.523 26.091 9.109 1.00 54.25 O ATOM 603 CB PRO A 35 4.054 29.094 7.417 1.00 53.23 C ATOM 604 CG PRO A 35 2.897 28.512 6.680 1.00 51.40 C ATOM 605 CD PRO A 35 3.465 27.426 5.809 1.00 53.33 C ATOM 0 HA PRO A 35 6.063 28.199 7.617 1.00 4.41 H new ATOM 0 HB2 PRO A 35 3.741 29.527 8.367 1.00 53.23 H new ATOM 0 HB3 PRO A 35 4.528 29.891 6.844 1.00 53.23 H new ATOM 0 HG2 PRO A 35 2.156 28.110 7.371 1.00 51.40 H new ATOM 0 HG3 PRO A 35 2.395 29.271 6.080 1.00 51.40 H new ATOM 0 HD2 PRO A 35 2.763 26.602 5.685 1.00 53.33 H new ATOM 0 HD3 PRO A 35 3.703 27.795 4.811 1.00 53.33 H new ATOM 613 N ARG A 36 4.886 28.105 10.045 1.00 53.00 N ATOM 614 CA ARG A 36 4.693 27.628 11.409 1.00 74.51 C ATOM 615 C ARG A 36 3.656 28.475 12.140 1.00 55.11 C ATOM 616 O ARG A 36 3.340 29.588 11.718 1.00 1.40 O ATOM 617 CB ARG A 36 6.018 27.652 12.173 1.00 54.40 C ATOM 618 CG ARG A 36 6.779 28.960 12.030 1.00 51.15 C ATOM 619 CD ARG A 36 7.891 28.847 10.999 1.00 50.05 C ATOM 620 NE ARG A 36 8.075 30.090 10.254 1.00 63.32 N ATOM 621 CZ ARG A 36 8.719 31.147 10.736 1.00 70.11 C ATOM 622 NH1 ARG A 36 9.238 31.112 11.956 1.00 75.03 N ATOM 623 NH2 ARG A 36 8.846 32.242 9.997 1.00 35.12 N ATOM 0 H ARG A 36 5.101 29.099 9.972 1.00 53.00 H new ATOM 0 HA ARG A 36 4.329 26.602 11.360 1.00 74.51 H new ATOM 0 HB2 ARG A 36 5.822 27.469 13.229 1.00 54.40 H new ATOM 0 HB3 ARG A 36 6.647 26.835 11.819 1.00 54.40 H new ATOM 0 HG2 ARG A 36 6.090 29.753 11.739 1.00 51.15 H new ATOM 0 HG3 ARG A 36 7.202 29.243 12.994 1.00 51.15 H new ATOM 0 HD2 ARG A 36 8.823 28.582 11.499 1.00 50.05 H new ATOM 0 HD3 ARG A 36 7.661 28.039 10.305 1.00 50.05 H new ATOM 0 HE ARG A 36 7.688 30.149 9.312 1.00 63.32 H new ATOM 0 HH11 ARG A 36 9.143 30.272 12.527 1.00 75.03 H new ATOM 0 HH12 ARG A 36 9.732 31.925 12.324 1.00 75.03 H new ATOM 0 HH21 ARG A 36 8.449 32.272 9.058 1.00 35.12 H new ATOM 0 HH22 ARG A 36 9.341 33.053 10.368 1.00 35.12 H new ATOM 637 N CYS A 37 3.129 27.941 13.236 1.00 21.12 N ATOM 638 CA CYS A 37 2.126 28.648 14.025 1.00 24.55 C ATOM 639 C CYS A 37 2.670 28.999 15.406 1.00 2.24 C ATOM 640 O CYS A 37 2.609 28.191 16.332 1.00 4.13 O ATOM 641 CB CYS A 37 0.863 27.797 14.163 1.00 20.30 C ATOM 642 SG CYS A 37 -0.621 28.741 14.579 1.00 14.34 S ATOM 0 H CYS A 37 3.379 27.021 13.599 1.00 21.12 H new ATOM 0 HA CYS A 37 1.877 29.574 13.506 1.00 24.55 H new ATOM 0 HB2 CYS A 37 0.692 27.265 13.227 1.00 20.30 H new ATOM 0 HB3 CYS A 37 1.028 27.043 14.932 1.00 20.30 H new ATOM 0 HG CYS A 37 -1.636 27.935 14.672 1.00 14.34 H new TER 648 CYS A 37