USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=11 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= 0.634 (180deg=0) USER MOD Set 1.2: A 30 TYR OH : rot 165:sc= -0.202 USER MOD Single : A 1 MET CE :methyl 160:sc= -0.0276 (180deg=-0.27) USER MOD Single : A 1 MET N :NH3+ 137:sc= 0.109 (180deg=0) 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= -2.48 K(o=-2.5,f=-6.5!) USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.996 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=-0.00651 X(o=-0.0065,f=0) USER MOD Single : A 26 LYS NZ :NH3+ -146:sc= 0 (180deg=-0.0343) 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 6.949 -1.846 -0.563 1.00 44.23 N ATOM 2 CA MET A 1 5.704 -1.097 -0.688 1.00 31.43 C ATOM 3 C MET A 1 5.945 0.251 -1.360 1.00 35.32 C ATOM 4 O MET A 1 7.088 0.659 -1.564 1.00 71.11 O ATOM 5 CB MET A 1 5.070 -0.888 0.689 1.00 71.32 C ATOM 6 CG MET A 1 4.072 -1.970 1.069 1.00 52.01 C ATOM 7 SD MET A 1 2.559 -1.299 1.785 1.00 43.20 S ATOM 8 CE MET A 1 1.836 -0.495 0.357 1.00 60.42 C ATOM 0 H1 MET A 1 6.998 -2.283 0.379 1.00 44.23 H new ATOM 0 H2 MET A 1 6.982 -2.588 -1.291 1.00 44.23 H new ATOM 0 H3 MET A 1 7.756 -1.202 -0.688 1.00 44.23 H new ATOM 0 HA MET A 1 5.022 -1.676 -1.311 1.00 31.43 H new ATOM 0 HB2 MET A 1 5.858 -0.852 1.441 1.00 71.32 H new ATOM 0 HB3 MET A 1 4.568 0.080 0.706 1.00 71.32 H new ATOM 0 HG2 MET A 1 3.822 -2.555 0.184 1.00 52.01 H new ATOM 0 HG3 MET A 1 4.535 -2.652 1.782 1.00 52.01 H new ATOM 0 HE1 MET A 1 0.769 -0.346 0.525 1.00 60.42 H new ATOM 0 HE2 MET A 1 2.317 0.471 0.201 1.00 60.42 H new ATOM 0 HE3 MET A 1 1.981 -1.120 -0.524 1.00 60.42 H new ATOM 18 N LYS A 2 4.860 0.938 -1.702 1.00 2.11 N ATOM 19 CA LYS A 2 4.952 2.241 -2.350 1.00 64.22 C ATOM 20 C LYS A 2 5.825 2.166 -3.599 1.00 53.43 C ATOM 21 O LYS A 2 6.878 2.800 -3.672 1.00 12.12 O ATOM 22 CB LYS A 2 5.521 3.278 -1.379 1.00 25.41 C ATOM 23 CG LYS A 2 4.485 3.857 -0.432 1.00 51.30 C ATOM 24 CD LYS A 2 5.118 4.331 0.865 1.00 0.15 C ATOM 25 CE LYS A 2 4.097 4.400 1.991 1.00 25.42 C ATOM 26 NZ LYS A 2 4.500 5.371 3.046 1.00 33.41 N ATOM 0 H LYS A 2 3.906 0.614 -1.541 1.00 2.11 H new ATOM 0 HA LYS A 2 3.948 2.543 -2.647 1.00 64.22 H new ATOM 0 HB2 LYS A 2 6.318 2.818 -0.795 1.00 25.41 H new ATOM 0 HB3 LYS A 2 5.972 4.089 -1.950 1.00 25.41 H new ATOM 0 HG2 LYS A 2 3.975 4.691 -0.915 1.00 51.30 H new ATOM 0 HG3 LYS A 2 3.728 3.103 -0.214 1.00 51.30 H new ATOM 0 HD2 LYS A 2 5.925 3.655 1.146 1.00 0.15 H new ATOM 0 HD3 LYS A 2 5.563 5.315 0.716 1.00 0.15 H new ATOM 0 HE2 LYS A 2 3.127 4.687 1.585 1.00 25.42 H new ATOM 0 HE3 LYS A 2 3.977 3.411 2.434 1.00 25.42 H new ATOM 0 HZ1 LYS A 2 3.779 5.389 3.795 1.00 33.41 H new ATOM 0 HZ2 LYS A 2 5.413 5.084 3.452 1.00 33.41 H new ATOM 0 HZ3 LYS A 2 4.590 6.319 2.629 1.00 33.41 H new ATOM 40 N PHE A 3 5.379 1.390 -4.581 1.00 61.32 N ATOM 41 CA PHE A 3 6.119 1.233 -5.828 1.00 1.30 C ATOM 42 C PHE A 3 5.971 2.471 -6.708 1.00 12.35 C ATOM 43 O PHE A 3 5.095 3.307 -6.481 1.00 61.25 O ATOM 44 CB PHE A 3 5.631 -0.004 -6.584 1.00 20.44 C ATOM 45 CG PHE A 3 6.275 -1.281 -6.123 1.00 1.30 C ATOM 46 CD1 PHE A 3 6.278 -1.626 -4.781 1.00 44.50 C ATOM 47 CD2 PHE A 3 6.878 -2.135 -7.032 1.00 33.40 C ATOM 48 CE1 PHE A 3 6.870 -2.799 -4.354 1.00 30.52 C ATOM 49 CE2 PHE A 3 7.470 -3.311 -6.611 1.00 3.23 C ATOM 50 CZ PHE A 3 7.468 -3.643 -5.270 1.00 14.41 C ATOM 0 H PHE A 3 4.509 0.860 -4.538 1.00 61.32 H new ATOM 0 HA PHE A 3 7.173 1.107 -5.582 1.00 1.30 H new ATOM 0 HB2 PHE A 3 4.551 -0.089 -6.467 1.00 20.44 H new ATOM 0 HB3 PHE A 3 5.827 0.129 -7.648 1.00 20.44 H new ATOM 0 HD1 PHE A 3 5.812 -0.970 -4.060 1.00 44.50 H new ATOM 0 HD2 PHE A 3 6.886 -1.879 -8.081 1.00 33.40 H new ATOM 0 HE1 PHE A 3 6.865 -3.056 -3.305 1.00 30.52 H new ATOM 0 HE2 PHE A 3 7.934 -3.970 -7.330 1.00 3.23 H new ATOM 0 HZ PHE A 3 7.933 -4.560 -4.939 1.00 14.41 H new ATOM 60 N LYS A 4 6.834 2.583 -7.712 1.00 13.03 N ATOM 61 CA LYS A 4 6.800 3.717 -8.627 1.00 45.41 C ATOM 62 C LYS A 4 6.474 3.262 -10.046 1.00 4.30 C ATOM 63 O LYS A 4 5.948 4.032 -10.850 1.00 34.22 O ATOM 64 CB LYS A 4 8.143 4.451 -8.611 1.00 43.25 C ATOM 65 CG LYS A 4 8.633 4.793 -7.215 1.00 43.41 C ATOM 66 CD LYS A 4 9.745 3.858 -6.770 1.00 1.44 C ATOM 67 CE LYS A 4 9.887 3.843 -5.255 1.00 44.43 C ATOM 68 NZ LYS A 4 10.491 5.104 -4.742 1.00 50.44 N ATOM 0 H LYS A 4 7.566 1.902 -7.913 1.00 13.03 H new ATOM 0 HA LYS A 4 6.016 4.398 -8.294 1.00 45.41 H new ATOM 0 HB2 LYS A 4 8.891 3.833 -9.108 1.00 43.25 H new ATOM 0 HB3 LYS A 4 8.052 5.370 -9.190 1.00 43.25 H new ATOM 0 HG2 LYS A 4 8.992 5.822 -7.196 1.00 43.41 H new ATOM 0 HG3 LYS A 4 7.802 4.733 -6.512 1.00 43.41 H new ATOM 0 HD2 LYS A 4 9.538 2.849 -7.127 1.00 1.44 H new ATOM 0 HD3 LYS A 4 10.687 4.170 -7.222 1.00 1.44 H new ATOM 0 HE2 LYS A 4 8.907 3.698 -4.800 1.00 44.43 H new ATOM 0 HE3 LYS A 4 10.505 2.996 -4.957 1.00 44.43 H new ATOM 0 HZ1 LYS A 4 10.571 5.054 -3.706 1.00 50.44 H new ATOM 0 HZ2 LYS A 4 11.437 5.230 -5.156 1.00 50.44 H new ATOM 0 HZ3 LYS A 4 9.888 5.910 -5.005 1.00 50.44 H new ATOM 82 N PHE A 5 6.790 2.007 -10.347 1.00 35.21 N ATOM 83 CA PHE A 5 6.529 1.449 -11.669 1.00 4.21 C ATOM 84 C PHE A 5 5.116 0.880 -11.751 1.00 20.24 C ATOM 85 O PHE A 5 4.481 0.916 -12.803 1.00 53.43 O ATOM 86 CB PHE A 5 7.551 0.358 -11.995 1.00 73.34 C ATOM 87 CG PHE A 5 8.976 0.817 -11.882 1.00 2.15 C ATOM 88 CD1 PHE A 5 9.701 0.589 -10.723 1.00 62.21 C ATOM 89 CD2 PHE A 5 9.591 1.478 -12.933 1.00 31.02 C ATOM 90 CE1 PHE A 5 11.013 1.010 -10.615 1.00 62.02 C ATOM 91 CE2 PHE A 5 10.903 1.901 -12.831 1.00 13.12 C ATOM 92 CZ PHE A 5 11.614 1.668 -11.670 1.00 63.12 C ATOM 0 H PHE A 5 7.227 1.357 -9.694 1.00 35.21 H new ATOM 0 HA PHE A 5 6.620 2.253 -12.400 1.00 4.21 H new ATOM 0 HB2 PHE A 5 7.396 -0.486 -11.323 1.00 73.34 H new ATOM 0 HB3 PHE A 5 7.374 -0.004 -13.008 1.00 73.34 H new ATOM 0 HD1 PHE A 5 9.235 0.076 -9.894 1.00 62.21 H new ATOM 0 HD2 PHE A 5 9.039 1.665 -13.842 1.00 31.02 H new ATOM 0 HE1 PHE A 5 11.567 0.825 -9.707 1.00 62.02 H new ATOM 0 HE2 PHE A 5 11.372 2.413 -13.658 1.00 13.12 H new ATOM 0 HZ PHE A 5 12.638 2.000 -11.587 1.00 63.12 H new ATOM 102 N ASN A 6 4.631 0.353 -10.631 1.00 1.23 N ATOM 103 CA ASN A 6 3.294 -0.225 -10.575 1.00 34.51 C ATOM 104 C ASN A 6 2.255 0.751 -11.120 1.00 24.33 C ATOM 105 O ASN A 6 2.486 1.957 -11.204 1.00 54.22 O ATOM 106 CB ASN A 6 2.942 -0.611 -9.137 1.00 31.43 C ATOM 107 CG ASN A 6 3.409 -2.010 -8.783 1.00 4.14 C ATOM 108 OD1 ASN A 6 4.074 -2.216 -7.767 1.00 42.40 O ATOM 109 ND2 ASN A 6 3.063 -2.979 -9.621 1.00 61.43 N ATOM 0 H ASN A 6 5.144 0.315 -9.750 1.00 1.23 H new ATOM 0 HA ASN A 6 3.287 -1.120 -11.197 1.00 34.51 H new ATOM 0 HB2 ASN A 6 3.394 0.105 -8.451 1.00 31.43 H new ATOM 0 HB3 ASN A 6 1.863 -0.546 -9.000 1.00 31.43 H new ATOM 0 HD21 ASN A 6 3.349 -3.940 -9.435 1.00 61.43 H new ATOM 0 HD22 ASN A 6 2.511 -2.763 -10.451 1.00 61.43 H new ATOM 116 N PRO A 7 1.084 0.218 -11.498 1.00 12.41 N ATOM 117 CA PRO A 7 -0.014 1.025 -12.040 1.00 21.30 C ATOM 118 C PRO A 7 -0.651 1.922 -10.984 1.00 23.41 C ATOM 119 O PRO A 7 -1.109 3.025 -11.285 1.00 24.45 O ATOM 120 CB PRO A 7 -1.017 -0.024 -12.527 1.00 13.32 C ATOM 121 CG PRO A 7 -0.739 -1.229 -11.697 1.00 25.02 C ATOM 122 CD PRO A 7 0.740 -1.212 -11.425 1.00 43.31 C ATOM 0 HA PRO A 7 0.326 1.705 -12.821 1.00 21.30 H new ATOM 0 HB2 PRO A 7 -2.043 0.319 -12.396 1.00 13.32 H new ATOM 0 HB3 PRO A 7 -0.885 -0.235 -13.588 1.00 13.32 H new ATOM 0 HG2 PRO A 7 -1.307 -1.202 -10.767 1.00 25.02 H new ATOM 0 HG3 PRO A 7 -1.029 -2.140 -12.221 1.00 25.02 H new ATOM 0 HD2 PRO A 7 0.973 -1.632 -10.447 1.00 43.31 H new ATOM 0 HD3 PRO A 7 1.291 -1.796 -12.162 1.00 43.31 H new ATOM 130 N THR A 8 -0.677 1.442 -9.744 1.00 64.02 N ATOM 131 CA THR A 8 -1.258 2.200 -8.643 1.00 61.04 C ATOM 132 C THR A 8 -0.561 3.545 -8.474 1.00 53.30 C ATOM 133 O THR A 8 -1.105 4.464 -7.864 1.00 13.44 O ATOM 134 CB THR A 8 -1.173 1.420 -7.318 1.00 1.22 C ATOM 135 OG1 THR A 8 -2.068 1.990 -6.356 1.00 70.21 O ATOM 136 CG2 THR A 8 0.246 1.437 -6.770 1.00 1.32 C ATOM 0 H THR A 8 -0.302 0.532 -9.478 1.00 64.02 H new ATOM 0 HA THR A 8 -2.306 2.366 -8.891 1.00 61.04 H new ATOM 0 HB THR A 8 -1.458 0.386 -7.512 1.00 1.22 H new ATOM 0 HG1 THR A 8 -2.009 1.488 -5.517 1.00 70.21 H new ATOM 0 HG21 THR A 8 0.281 0.880 -5.834 1.00 1.32 H new ATOM 0 HG22 THR A 8 0.920 0.976 -7.492 1.00 1.32 H new ATOM 0 HG23 THR A 8 0.555 2.467 -6.591 1.00 1.32 H new ATOM 144 N GLY A 9 0.646 3.654 -9.020 1.00 4.24 N ATOM 145 CA GLY A 9 1.397 4.892 -8.918 1.00 24.21 C ATOM 146 C GLY A 9 0.593 6.096 -9.365 1.00 43.44 C ATOM 147 O GLY A 9 0.647 7.156 -8.741 1.00 4.25 O ATOM 0 H GLY A 9 1.117 2.908 -9.531 1.00 4.24 H new ATOM 0 HA2 GLY A 9 1.717 5.035 -7.886 1.00 24.21 H new ATOM 0 HA3 GLY A 9 2.300 4.817 -9.524 1.00 24.21 H new ATOM 151 N THR A 10 -0.155 5.936 -10.453 1.00 21.14 N ATOM 152 CA THR A 10 -0.971 7.019 -10.985 1.00 54.32 C ATOM 153 C THR A 10 -2.223 7.231 -10.141 1.00 70.30 C ATOM 154 O THR A 10 -2.520 8.351 -9.724 1.00 62.31 O ATOM 155 CB THR A 10 -1.389 6.744 -12.442 1.00 50.11 C ATOM 156 OG1 THR A 10 -0.229 6.516 -13.250 1.00 3.05 O ATOM 157 CG2 THR A 10 -2.185 7.911 -13.007 1.00 4.43 C ATOM 0 H THR A 10 -0.212 5.066 -10.982 1.00 21.14 H new ATOM 0 HA THR A 10 -0.358 7.920 -10.954 1.00 54.32 H new ATOM 0 HB THR A 10 -2.020 5.855 -12.453 1.00 50.11 H new ATOM 0 HG1 THR A 10 -0.503 6.340 -14.174 1.00 3.05 H new ATOM 0 HG21 THR A 10 -2.469 7.693 -14.037 1.00 4.43 H new ATOM 0 HG22 THR A 10 -3.083 8.063 -12.408 1.00 4.43 H new ATOM 0 HG23 THR A 10 -1.575 8.814 -12.982 1.00 4.43 H new ATOM 165 N ILE A 11 -2.953 6.149 -9.892 1.00 62.42 N ATOM 166 CA ILE A 11 -4.172 6.216 -9.096 1.00 3.53 C ATOM 167 C ILE A 11 -3.907 6.862 -7.740 1.00 31.13 C ATOM 168 O ILE A 11 -4.557 7.839 -7.367 1.00 73.25 O ATOM 169 CB ILE A 11 -4.779 4.818 -8.876 1.00 54.43 C ATOM 170 CG1 ILE A 11 -5.136 4.177 -10.219 1.00 22.11 C ATOM 171 CG2 ILE A 11 -6.008 4.909 -7.984 1.00 10.13 C ATOM 172 CD1 ILE A 11 -4.148 3.122 -10.666 1.00 1.22 C ATOM 0 H ILE A 11 -2.721 5.215 -10.230 1.00 62.42 H new ATOM 0 HA ILE A 11 -4.881 6.826 -9.655 1.00 3.53 H new ATOM 0 HB ILE A 11 -4.039 4.190 -8.379 1.00 54.43 H new ATOM 0 HG12 ILE A 11 -6.127 3.728 -10.146 1.00 22.11 H new ATOM 0 HG13 ILE A 11 -5.194 4.955 -10.980 1.00 22.11 H new ATOM 0 HG21 ILE A 11 -6.426 3.913 -7.838 1.00 10.13 H new ATOM 0 HG22 ILE A 11 -5.727 5.330 -7.019 1.00 10.13 H new ATOM 0 HG23 ILE A 11 -6.753 5.549 -8.456 1.00 10.13 H new ATOM 0 HD11 ILE A 11 -4.464 2.711 -11.625 1.00 1.22 H new ATOM 0 HD12 ILE A 11 -3.160 3.570 -10.771 1.00 1.22 H new ATOM 0 HD13 ILE A 11 -4.107 2.324 -9.925 1.00 1.22 H new ATOM 184 N VAL A 12 -2.946 6.310 -7.005 1.00 53.21 N ATOM 185 CA VAL A 12 -2.593 6.834 -5.691 1.00 63.41 C ATOM 186 C VAL A 12 -2.272 8.322 -5.761 1.00 10.44 C ATOM 187 O VAL A 12 -2.500 9.064 -4.804 1.00 74.44 O ATOM 188 CB VAL A 12 -1.384 6.087 -5.096 1.00 33.50 C ATOM 189 CG1 VAL A 12 -0.957 6.724 -3.783 1.00 25.54 C ATOM 190 CG2 VAL A 12 -1.712 4.614 -4.902 1.00 22.30 C ATOM 0 H VAL A 12 -2.399 5.501 -7.297 1.00 53.21 H new ATOM 0 HA VAL A 12 -3.459 6.682 -5.046 1.00 63.41 H new ATOM 0 HB VAL A 12 -0.552 6.161 -5.796 1.00 33.50 H new ATOM 0 HG11 VAL A 12 -0.102 6.183 -3.377 1.00 25.54 H new ATOM 0 HG12 VAL A 12 -0.680 7.764 -3.956 1.00 25.54 H new ATOM 0 HG13 VAL A 12 -1.783 6.682 -3.073 1.00 25.54 H new ATOM 0 HG21 VAL A 12 -0.847 4.101 -4.481 1.00 22.30 H new ATOM 0 HG22 VAL A 12 -2.558 4.516 -4.222 1.00 22.30 H new ATOM 0 HG23 VAL A 12 -1.966 4.168 -5.864 1.00 22.30 H new ATOM 200 N LYS A 13 -1.741 8.755 -6.899 1.00 53.02 N ATOM 201 CA LYS A 13 -1.390 10.156 -7.096 1.00 40.34 C ATOM 202 C LYS A 13 -2.634 10.997 -7.365 1.00 73.42 C ATOM 203 O LYS A 13 -2.711 12.158 -6.963 1.00 32.44 O ATOM 204 CB LYS A 13 -0.405 10.298 -8.259 1.00 71.21 C ATOM 205 CG LYS A 13 -0.978 11.038 -9.455 1.00 75.44 C ATOM 206 CD LYS A 13 0.035 11.145 -10.582 1.00 52.35 C ATOM 207 CE LYS A 13 0.971 12.327 -10.380 1.00 14.14 C ATOM 208 NZ LYS A 13 1.215 13.066 -11.649 1.00 74.24 N ATOM 0 H LYS A 13 -1.544 8.155 -7.700 1.00 53.02 H new ATOM 0 HA LYS A 13 -0.919 10.518 -6.182 1.00 40.34 H new ATOM 0 HB2 LYS A 13 0.484 10.823 -7.909 1.00 71.21 H new ATOM 0 HB3 LYS A 13 -0.085 9.306 -8.576 1.00 71.21 H new ATOM 0 HG2 LYS A 13 -1.868 10.520 -9.812 1.00 75.44 H new ATOM 0 HG3 LYS A 13 -1.291 12.036 -9.150 1.00 75.44 H new ATOM 0 HD2 LYS A 13 0.616 10.225 -10.639 1.00 52.35 H new ATOM 0 HD3 LYS A 13 -0.487 11.251 -11.533 1.00 52.35 H new ATOM 0 HE2 LYS A 13 0.544 13.006 -9.641 1.00 14.14 H new ATOM 0 HE3 LYS A 13 1.920 11.974 -9.978 1.00 14.14 H new ATOM 0 HZ1 LYS A 13 1.857 13.864 -11.468 1.00 74.24 H new ATOM 0 HZ2 LYS A 13 1.646 12.426 -12.346 1.00 74.24 H new ATOM 0 HZ3 LYS A 13 0.313 13.426 -12.020 1.00 74.24 H new ATOM 222 N LYS A 14 -3.608 10.403 -8.047 1.00 62.40 N ATOM 223 CA LYS A 14 -4.851 11.095 -8.368 1.00 25.44 C ATOM 224 C LYS A 14 -5.768 11.157 -7.151 1.00 1.34 C ATOM 225 O LYS A 14 -6.290 12.219 -6.808 1.00 4.14 O ATOM 226 CB LYS A 14 -5.566 10.392 -9.523 1.00 72.14 C ATOM 227 CG LYS A 14 -4.803 10.447 -10.835 1.00 44.22 C ATOM 228 CD LYS A 14 -4.469 11.877 -11.226 1.00 40.13 C ATOM 229 CE LYS A 14 -3.799 11.940 -12.590 1.00 61.03 C ATOM 230 NZ LYS A 14 -3.965 13.275 -13.229 1.00 73.10 N ATOM 0 H LYS A 14 -3.560 9.443 -8.388 1.00 62.40 H new ATOM 0 HA LYS A 14 -4.604 12.114 -8.668 1.00 25.44 H new ATOM 0 HB2 LYS A 14 -5.734 9.349 -9.254 1.00 72.14 H new ATOM 0 HB3 LYS A 14 -6.546 10.847 -9.663 1.00 72.14 H new ATOM 0 HG2 LYS A 14 -3.883 9.869 -10.747 1.00 44.22 H new ATOM 0 HG3 LYS A 14 -5.397 9.983 -11.622 1.00 44.22 H new ATOM 0 HD2 LYS A 14 -5.381 12.474 -11.239 1.00 40.13 H new ATOM 0 HD3 LYS A 14 -3.811 12.316 -10.476 1.00 40.13 H new ATOM 0 HE2 LYS A 14 -2.737 11.718 -12.484 1.00 61.03 H new ATOM 0 HE3 LYS A 14 -4.222 11.172 -13.238 1.00 61.03 H new ATOM 0 HZ1 LYS A 14 -3.494 13.277 -14.156 1.00 73.10 H new ATOM 0 HZ2 LYS A 14 -4.978 13.476 -13.354 1.00 73.10 H new ATOM 0 HZ3 LYS A 14 -3.539 14.005 -12.623 1.00 73.10 H new ATOM 244 N LEU A 15 -5.960 10.015 -6.501 1.00 22.33 N ATOM 245 CA LEU A 15 -6.813 9.940 -5.320 1.00 54.00 C ATOM 246 C LEU A 15 -6.344 10.916 -4.246 1.00 23.11 C ATOM 247 O LEU A 15 -7.148 11.452 -3.483 1.00 34.51 O ATOM 248 CB LEU A 15 -6.823 8.516 -4.762 1.00 65.33 C ATOM 249 CG LEU A 15 -7.814 7.548 -5.409 1.00 60.13 C ATOM 250 CD1 LEU A 15 -9.212 7.764 -4.852 1.00 13.50 C ATOM 251 CD2 LEU A 15 -7.809 7.712 -6.922 1.00 75.02 C ATOM 0 H LEU A 15 -5.536 9.128 -6.772 1.00 22.33 H new ATOM 0 HA LEU A 15 -7.825 10.214 -5.617 1.00 54.00 H new ATOM 0 HB2 LEU A 15 -5.821 8.100 -4.864 1.00 65.33 H new ATOM 0 HB3 LEU A 15 -7.040 8.567 -3.695 1.00 65.33 H new ATOM 0 HG LEU A 15 -7.505 6.530 -5.173 1.00 60.13 H new ATOM 0 HD11 LEU A 15 -9.904 7.066 -5.324 1.00 13.50 H new ATOM 0 HD12 LEU A 15 -9.205 7.595 -3.775 1.00 13.50 H new ATOM 0 HD13 LEU A 15 -9.531 8.786 -5.057 1.00 13.50 H new ATOM 0 HD21 LEU A 15 -8.520 7.015 -7.366 1.00 75.02 H new ATOM 0 HD22 LEU A 15 -8.093 8.733 -7.178 1.00 75.02 H new ATOM 0 HD23 LEU A 15 -6.810 7.506 -7.307 1.00 75.02 H new ATOM 263 N THR A 16 -5.035 11.145 -4.193 1.00 32.11 N ATOM 264 CA THR A 16 -4.458 12.057 -3.214 1.00 20.04 C ATOM 265 C THR A 16 -4.739 13.509 -3.582 1.00 51.22 C ATOM 266 O THR A 16 -4.834 14.372 -2.710 1.00 52.43 O ATOM 267 CB THR A 16 -2.936 11.857 -3.088 1.00 21.50 C ATOM 268 OG1 THR A 16 -2.651 10.519 -2.664 1.00 73.44 O ATOM 269 CG2 THR A 16 -2.340 12.845 -2.097 1.00 42.23 C ATOM 0 H THR A 16 -4.355 10.711 -4.817 1.00 32.11 H new ATOM 0 HA THR A 16 -4.927 11.830 -2.257 1.00 20.04 H new ATOM 0 HB THR A 16 -2.487 12.032 -4.066 1.00 21.50 H new ATOM 0 HG1 THR A 16 -2.384 9.981 -3.438 1.00 73.44 H new ATOM 0 HG21 THR A 16 -1.264 12.684 -2.025 1.00 42.23 H new ATOM 0 HG22 THR A 16 -2.533 13.862 -2.437 1.00 42.23 H new ATOM 0 HG23 THR A 16 -2.795 12.697 -1.118 1.00 42.23 H new ATOM 277 N GLN A 17 -4.872 13.771 -4.879 1.00 24.25 N ATOM 278 CA GLN A 17 -5.142 15.120 -5.361 1.00 72.12 C ATOM 279 C GLN A 17 -6.388 15.696 -4.697 1.00 53.10 C ATOM 280 O GLN A 17 -6.535 16.913 -4.580 1.00 21.15 O ATOM 281 CB GLN A 17 -5.316 15.115 -6.881 1.00 42.20 C ATOM 282 CG GLN A 17 -4.833 16.391 -7.553 1.00 23.45 C ATOM 283 CD GLN A 17 -4.767 16.267 -9.062 1.00 35.30 C ATOM 284 OE1 GLN A 17 -5.759 15.937 -9.713 1.00 15.31 O ATOM 285 NE2 GLN A 17 -3.596 16.531 -9.628 1.00 24.12 N ATOM 0 H GLN A 17 -4.797 13.067 -5.614 1.00 24.25 H new ATOM 0 HA GLN A 17 -4.291 15.749 -5.101 1.00 72.12 H new ATOM 0 HB2 GLN A 17 -4.773 14.267 -7.298 1.00 42.20 H new ATOM 0 HB3 GLN A 17 -6.370 14.966 -7.117 1.00 42.20 H new ATOM 0 HG2 GLN A 17 -5.500 17.211 -7.289 1.00 23.45 H new ATOM 0 HG3 GLN A 17 -3.845 16.647 -7.170 1.00 23.45 H new ATOM 0 HE21 GLN A 17 -2.800 16.801 -9.051 1.00 24.12 H new ATOM 0 HE22 GLN A 17 -3.492 16.464 -10.640 1.00 24.12 H new ATOM 294 N TYR A 18 -7.283 14.815 -4.265 1.00 31.23 N ATOM 295 CA TYR A 18 -8.518 15.236 -3.615 1.00 34.03 C ATOM 296 C TYR A 18 -8.369 15.217 -2.096 1.00 41.55 C ATOM 297 O TYR A 18 -9.032 15.974 -1.388 1.00 3.21 O ATOM 298 CB TYR A 18 -9.676 14.329 -4.035 1.00 62.34 C ATOM 299 CG TYR A 18 -9.954 14.352 -5.521 1.00 71.14 C ATOM 300 CD1 TYR A 18 -11.053 15.033 -6.032 1.00 22.44 C ATOM 301 CD2 TYR A 18 -9.119 13.693 -6.415 1.00 34.50 C ATOM 302 CE1 TYR A 18 -11.312 15.056 -7.388 1.00 44.14 C ATOM 303 CE2 TYR A 18 -9.369 13.712 -7.773 1.00 75.24 C ATOM 304 CZ TYR A 18 -10.467 14.395 -8.255 1.00 62.32 C ATOM 305 OH TYR A 18 -10.720 14.415 -9.608 1.00 12.14 O ATOM 0 H TYR A 18 -7.176 13.804 -4.353 1.00 31.23 H new ATOM 0 HA TYR A 18 -8.733 16.258 -3.929 1.00 34.03 H new ATOM 0 HB2 TYR A 18 -9.454 13.306 -3.731 1.00 62.34 H new ATOM 0 HB3 TYR A 18 -10.576 14.632 -3.501 1.00 62.34 H new ATOM 0 HD1 TYR A 18 -11.716 15.553 -5.356 1.00 22.44 H new ATOM 0 HD2 TYR A 18 -8.259 13.157 -6.041 1.00 34.50 H new ATOM 0 HE1 TYR A 18 -12.171 15.589 -7.768 1.00 44.14 H new ATOM 0 HE2 TYR A 18 -8.709 13.195 -8.454 1.00 75.24 H new ATOM 0 HH TYR A 18 -10.029 13.902 -10.078 1.00 12.14 H new ATOM 315 N GLU A 19 -7.492 14.347 -1.605 1.00 52.23 N ATOM 316 CA GLU A 19 -7.255 14.229 -0.171 1.00 51.53 C ATOM 317 C GLU A 19 -6.462 15.425 0.349 1.00 61.21 C ATOM 318 O GLU A 19 -6.703 15.909 1.455 1.00 53.20 O ATOM 319 CB GLU A 19 -6.506 12.932 0.139 1.00 1.04 C ATOM 320 CG GLU A 19 -7.264 11.679 -0.266 1.00 12.31 C ATOM 321 CD GLU A 19 -8.430 11.379 0.656 1.00 52.22 C ATOM 322 OE1 GLU A 19 -9.559 11.210 0.148 1.00 2.50 O ATOM 323 OE2 GLU A 19 -8.215 11.313 1.884 1.00 42.51 O ATOM 0 H GLU A 19 -6.934 13.714 -2.179 1.00 52.23 H new ATOM 0 HA GLU A 19 -8.222 14.210 0.332 1.00 51.53 H new ATOM 0 HB2 GLU A 19 -5.544 12.946 -0.374 1.00 1.04 H new ATOM 0 HB3 GLU A 19 -6.296 12.890 1.208 1.00 1.04 H new ATOM 0 HG2 GLU A 19 -7.632 11.795 -1.285 1.00 12.31 H new ATOM 0 HG3 GLU A 19 -6.580 10.830 -0.269 1.00 12.31 H new ATOM 330 N ILE A 20 -5.515 15.894 -0.456 1.00 41.41 N ATOM 331 CA ILE A 20 -4.687 17.033 -0.078 1.00 23.42 C ATOM 332 C ILE A 20 -5.545 18.227 0.325 1.00 42.35 C ATOM 333 O ILE A 20 -5.161 19.018 1.185 1.00 2.35 O ATOM 334 CB ILE A 20 -3.748 17.452 -1.225 1.00 32.13 C ATOM 335 CG1 ILE A 20 -2.852 16.281 -1.633 1.00 44.30 C ATOM 336 CG2 ILE A 20 -2.908 18.650 -0.810 1.00 41.51 C ATOM 337 CD1 ILE A 20 -2.622 16.188 -3.125 1.00 61.12 C ATOM 0 H ILE A 20 -5.302 15.503 -1.374 1.00 41.41 H new ATOM 0 HA ILE A 20 -4.086 16.717 0.775 1.00 23.42 H new ATOM 0 HB ILE A 20 -4.353 17.738 -2.085 1.00 32.13 H new ATOM 0 HG12 ILE A 20 -1.890 16.378 -1.130 1.00 44.30 H new ATOM 0 HG13 ILE A 20 -3.301 15.351 -1.284 1.00 44.30 H new ATOM 0 HG21 ILE A 20 -2.249 18.934 -1.631 1.00 41.51 H new ATOM 0 HG22 ILE A 20 -3.563 19.486 -0.564 1.00 41.51 H new ATOM 0 HG23 ILE A 20 -2.309 18.389 0.062 1.00 41.51 H new ATOM 0 HD11 ILE A 20 -1.978 15.335 -3.341 1.00 61.12 H new ATOM 0 HD12 ILE A 20 -3.578 16.059 -3.633 1.00 61.12 H new ATOM 0 HD13 ILE A 20 -2.144 17.102 -3.477 1.00 61.12 H new ATOM 349 N ALA A 21 -6.709 18.351 -0.304 1.00 35.54 N ATOM 350 CA ALA A 21 -7.624 19.446 -0.008 1.00 53.25 C ATOM 351 C ALA A 21 -7.885 19.556 1.490 1.00 25.31 C ATOM 352 O ALA A 21 -7.862 20.649 2.055 1.00 54.20 O ATOM 353 CB ALA A 21 -8.933 19.258 -0.761 1.00 53.10 C ATOM 0 H ALA A 21 -7.040 17.707 -1.022 1.00 35.54 H new ATOM 0 HA ALA A 21 -7.157 20.374 -0.337 1.00 53.25 H new ATOM 0 HB1 ALA A 21 -9.607 20.083 -0.531 1.00 53.10 H new ATOM 0 HB2 ALA A 21 -8.737 19.238 -1.833 1.00 53.10 H new ATOM 0 HB3 ALA A 21 -9.394 18.318 -0.460 1.00 53.10 H new ATOM 359 N TRP A 22 -8.131 18.417 2.127 1.00 13.14 N ATOM 360 CA TRP A 22 -8.397 18.386 3.561 1.00 23.03 C ATOM 361 C TRP A 22 -7.305 19.120 4.333 1.00 73.51 C ATOM 362 O TRP A 22 -7.591 19.894 5.247 1.00 60.25 O ATOM 363 CB TRP A 22 -8.501 16.940 4.050 1.00 5.43 C ATOM 364 CG TRP A 22 -8.697 16.827 5.532 1.00 44.21 C ATOM 365 CD1 TRP A 22 -7.735 16.931 6.496 1.00 11.42 C ATOM 366 CD2 TRP A 22 -9.930 16.586 6.217 1.00 14.11 C ATOM 367 NE1 TRP A 22 -8.297 16.770 7.740 1.00 70.44 N ATOM 368 CE2 TRP A 22 -9.643 16.557 7.596 1.00 44.43 C ATOM 369 CE3 TRP A 22 -11.250 16.394 5.801 1.00 74.04 C ATOM 370 CZ2 TRP A 22 -10.627 16.343 8.557 1.00 63.11 C ATOM 371 CZ3 TRP A 22 -12.226 16.181 6.756 1.00 61.12 C ATOM 372 CH2 TRP A 22 -11.910 16.158 8.121 1.00 75.51 C ATOM 0 H TRP A 22 -8.152 17.503 1.674 1.00 13.14 H new ATOM 0 HA TRP A 22 -9.346 18.892 3.741 1.00 23.03 H new ATOM 0 HB2 TRP A 22 -9.333 16.451 3.542 1.00 5.43 H new ATOM 0 HB3 TRP A 22 -7.595 16.403 3.768 1.00 5.43 H new ATOM 0 HD1 TRP A 22 -6.687 17.113 6.308 1.00 11.42 H new ATOM 0 HE1 TRP A 22 -7.794 16.804 8.627 1.00 70.44 H new ATOM 0 HE3 TRP A 22 -11.503 16.412 4.751 1.00 74.04 H new ATOM 0 HZ2 TRP A 22 -10.386 16.324 9.610 1.00 63.11 H new ATOM 0 HZ3 TRP A 22 -13.249 16.030 6.445 1.00 61.12 H new ATOM 0 HH2 TRP A 22 -12.695 15.991 8.843 1.00 75.51 H new ATOM 383 N PHE A 23 -6.054 18.872 3.960 1.00 72.52 N ATOM 384 CA PHE A 23 -4.920 19.509 4.618 1.00 24.42 C ATOM 385 C PHE A 23 -4.770 20.958 4.163 1.00 34.55 C ATOM 386 O PHE A 23 -4.290 21.809 4.912 1.00 42.13 O ATOM 387 CB PHE A 23 -3.632 18.735 4.325 1.00 55.11 C ATOM 388 CG PHE A 23 -2.384 19.534 4.568 1.00 52.31 C ATOM 389 CD1 PHE A 23 -1.713 20.133 3.514 1.00 22.11 C ATOM 390 CD2 PHE A 23 -1.882 19.686 5.850 1.00 1.53 C ATOM 391 CE1 PHE A 23 -0.564 20.869 3.734 1.00 10.42 C ATOM 392 CE2 PHE A 23 -0.734 20.422 6.077 1.00 40.14 C ATOM 393 CZ PHE A 23 -0.074 21.013 5.017 1.00 5.22 C ATOM 0 H PHE A 23 -5.800 18.234 3.205 1.00 72.52 H new ATOM 0 HA PHE A 23 -5.105 19.501 5.692 1.00 24.42 H new ATOM 0 HB2 PHE A 23 -3.607 17.839 4.945 1.00 55.11 H new ATOM 0 HB3 PHE A 23 -3.645 18.403 3.287 1.00 55.11 H new ATOM 0 HD1 PHE A 23 -2.092 20.023 2.509 1.00 22.11 H new ATOM 0 HD2 PHE A 23 -2.393 19.224 6.682 1.00 1.53 H new ATOM 0 HE1 PHE A 23 -0.050 21.331 2.904 1.00 10.42 H new ATOM 0 HE2 PHE A 23 -0.354 20.535 7.082 1.00 40.14 H new ATOM 0 HZ PHE A 23 0.824 21.587 5.192 1.00 5.22 H new ATOM 403 N LYS A 24 -5.185 21.230 2.931 1.00 13.20 N ATOM 404 CA LYS A 24 -5.100 22.575 2.374 1.00 5.13 C ATOM 405 C LYS A 24 -5.939 23.555 3.188 1.00 51.15 C ATOM 406 O LYS A 24 -5.623 24.741 3.266 1.00 43.30 O ATOM 407 CB LYS A 24 -5.564 22.576 0.916 1.00 15.33 C ATOM 408 CG LYS A 24 -5.490 23.942 0.255 1.00 34.14 C ATOM 409 CD LYS A 24 -4.149 24.160 -0.425 1.00 75.13 C ATOM 410 CE LYS A 24 -3.931 25.625 -0.769 1.00 4.42 C ATOM 411 NZ LYS A 24 -4.800 26.067 -1.894 1.00 51.22 N ATOM 0 H LYS A 24 -5.584 20.536 2.298 1.00 13.20 H new ATOM 0 HA LYS A 24 -4.059 22.894 2.417 1.00 5.13 H new ATOM 0 HB2 LYS A 24 -4.953 21.874 0.349 1.00 15.33 H new ATOM 0 HB3 LYS A 24 -6.591 22.215 0.870 1.00 15.33 H new ATOM 0 HG2 LYS A 24 -6.291 24.036 -0.479 1.00 34.14 H new ATOM 0 HG3 LYS A 24 -5.650 24.718 1.003 1.00 34.14 H new ATOM 0 HD2 LYS A 24 -3.348 23.816 0.229 1.00 75.13 H new ATOM 0 HD3 LYS A 24 -4.099 23.560 -1.334 1.00 75.13 H new ATOM 0 HE2 LYS A 24 -4.134 26.238 0.109 1.00 4.42 H new ATOM 0 HE3 LYS A 24 -2.886 25.784 -1.034 1.00 4.42 H new ATOM 0 HZ1 LYS A 24 -4.761 27.103 -1.976 1.00 51.22 H new ATOM 0 HZ2 LYS A 24 -4.467 25.636 -2.780 1.00 51.22 H new ATOM 0 HZ3 LYS A 24 -5.780 25.771 -1.713 1.00 51.22 H new ATOM 425 N ASN A 25 -7.010 23.050 3.792 1.00 2.30 N ATOM 426 CA ASN A 25 -7.894 23.882 4.600 1.00 32.23 C ATOM 427 C ASN A 25 -7.300 24.122 5.985 1.00 72.20 C ATOM 428 O ASN A 25 -7.784 24.962 6.743 1.00 1.54 O ATOM 429 CB ASN A 25 -9.269 23.224 4.730 1.00 34.21 C ATOM 430 CG ASN A 25 -10.037 23.226 3.422 1.00 13.34 C ATOM 431 OD1 ASN A 25 -10.389 24.283 2.899 1.00 55.34 O ATOM 432 ND2 ASN A 25 -10.301 22.039 2.889 1.00 43.21 N ATOM 0 H ASN A 25 -7.286 22.070 3.737 1.00 2.30 H new ATOM 0 HA ASN A 25 -8.004 24.844 4.100 1.00 32.23 H new ATOM 0 HB2 ASN A 25 -9.146 22.197 5.075 1.00 34.21 H new ATOM 0 HB3 ASN A 25 -9.849 23.748 5.490 1.00 34.21 H new ATOM 0 HD21 ASN A 25 -10.815 21.978 2.010 1.00 43.21 H new ATOM 0 HD22 ASN A 25 -9.989 21.189 3.358 1.00 43.21 H new ATOM 439 N LYS A 26 -6.248 23.378 6.308 1.00 22.22 N ATOM 440 CA LYS A 26 -5.585 23.510 7.600 1.00 21.52 C ATOM 441 C LYS A 26 -4.415 24.484 7.515 1.00 40.54 C ATOM 442 O LYS A 26 -4.089 25.166 8.487 1.00 21.54 O ATOM 443 CB LYS A 26 -5.091 22.145 8.085 1.00 62.55 C ATOM 444 CG LYS A 26 -6.111 21.033 7.914 1.00 72.55 C ATOM 445 CD LYS A 26 -7.327 21.250 8.799 1.00 41.44 C ATOM 446 CE LYS A 26 -7.174 20.548 10.139 1.00 44.10 C ATOM 447 NZ LYS A 26 -6.742 21.487 11.211 1.00 45.10 N ATOM 0 H LYS A 26 -5.836 22.677 5.693 1.00 22.22 H new ATOM 0 HA LYS A 26 -6.310 23.902 8.313 1.00 21.52 H new ATOM 0 HB2 LYS A 26 -4.184 21.882 7.540 1.00 62.55 H new ATOM 0 HB3 LYS A 26 -4.820 22.219 9.138 1.00 62.55 H new ATOM 0 HG2 LYS A 26 -6.424 20.982 6.871 1.00 72.55 H new ATOM 0 HG3 LYS A 26 -5.650 20.075 8.156 1.00 72.55 H new ATOM 0 HD2 LYS A 26 -7.474 22.318 8.961 1.00 41.44 H new ATOM 0 HD3 LYS A 26 -8.218 20.879 8.292 1.00 41.44 H new ATOM 0 HE2 LYS A 26 -8.122 20.089 10.419 1.00 44.10 H new ATOM 0 HE3 LYS A 26 -6.445 19.743 10.046 1.00 44.10 H new ATOM 0 HZ1 LYS A 26 -6.123 20.988 11.881 1.00 45.10 H new ATOM 0 HZ2 LYS A 26 -6.223 22.283 10.787 1.00 45.10 H new ATOM 0 HZ3 LYS A 26 -7.578 21.848 11.714 1.00 45.10 H new ATOM 461 N HIS A 27 -3.787 24.548 6.344 1.00 34.54 N ATOM 462 CA HIS A 27 -2.655 25.441 6.132 1.00 44.43 C ATOM 463 C HIS A 27 -2.722 26.084 4.750 1.00 42.14 C ATOM 464 O HIS A 27 -2.541 27.293 4.607 1.00 63.54 O ATOM 465 CB HIS A 27 -1.339 24.678 6.289 1.00 51.15 C ATOM 466 CG HIS A 27 -1.217 23.957 7.595 1.00 34.34 C ATOM 467 ND1 HIS A 27 -1.788 22.724 7.830 1.00 32.44 N ATOM 468 CD2 HIS A 27 -0.584 24.301 8.741 1.00 61.10 C ATOM 469 CE1 HIS A 27 -1.513 22.341 9.065 1.00 44.44 C ATOM 470 NE2 HIS A 27 -0.783 23.281 9.638 1.00 25.35 N ATOM 0 H HIS A 27 -4.044 23.992 5.529 1.00 34.54 H new ATOM 0 HA HIS A 27 -2.701 26.229 6.883 1.00 44.43 H new ATOM 0 HB2 HIS A 27 -1.247 23.958 5.476 1.00 51.15 H new ATOM 0 HB3 HIS A 27 -0.509 25.378 6.191 1.00 51.15 H new ATOM 0 HD2 HIS A 27 -0.026 25.209 8.917 1.00 61.10 H new ATOM 0 HE1 HIS A 27 -1.831 21.418 9.526 1.00 44.44 H new ATOM 0 HE2 HIS A 27 -0.425 23.253 10.593 1.00 25.35 H new ATOM 478 N GLY A 28 -2.983 25.267 3.734 1.00 62.32 N ATOM 479 CA GLY A 28 -3.068 25.774 2.377 1.00 72.43 C ATOM 480 C GLY A 28 -1.791 25.549 1.592 1.00 4.05 C ATOM 481 O GLY A 28 -1.477 26.305 0.673 1.00 54.42 O ATOM 0 H GLY A 28 -3.137 24.263 3.827 1.00 62.32 H new ATOM 0 HA2 GLY A 28 -3.897 25.288 1.862 1.00 72.43 H new ATOM 0 HA3 GLY A 28 -3.291 26.841 2.404 1.00 72.43 H new ATOM 485 N TYR A 29 -1.050 24.508 1.957 1.00 40.31 N ATOM 486 CA TYR A 29 0.203 24.189 1.283 1.00 22.15 C ATOM 487 C TYR A 29 0.204 22.745 0.791 1.00 41.04 C ATOM 488 O TYR A 29 -0.811 22.052 0.862 1.00 20.11 O ATOM 489 CB TYR A 29 1.386 24.418 2.226 1.00 51.50 C ATOM 490 CG TYR A 29 1.749 25.876 2.398 1.00 41.12 C ATOM 491 CD1 TYR A 29 0.910 26.745 3.084 1.00 14.11 C ATOM 492 CD2 TYR A 29 2.931 26.385 1.873 1.00 32.32 C ATOM 493 CE1 TYR A 29 1.237 28.078 3.243 1.00 31.10 C ATOM 494 CE2 TYR A 29 3.267 27.716 2.029 1.00 72.54 C ATOM 495 CZ TYR A 29 2.417 28.558 2.714 1.00 54.10 C ATOM 496 OH TYR A 29 2.747 29.885 2.870 1.00 61.23 O ATOM 0 H TYR A 29 -1.295 23.871 2.715 1.00 40.31 H new ATOM 0 HA TYR A 29 0.301 24.848 0.421 1.00 22.15 H new ATOM 0 HB2 TYR A 29 1.150 23.993 3.202 1.00 51.50 H new ATOM 0 HB3 TYR A 29 2.253 23.879 1.845 1.00 51.50 H new ATOM 0 HD1 TYR A 29 -0.014 26.372 3.500 1.00 14.11 H new ATOM 0 HD2 TYR A 29 3.598 25.729 1.334 1.00 32.32 H new ATOM 0 HE1 TYR A 29 0.573 28.740 3.778 1.00 31.10 H new ATOM 0 HE2 TYR A 29 4.190 28.095 1.617 1.00 72.54 H new ATOM 0 HH TYR A 29 3.610 30.060 2.440 1.00 61.23 H new ATOM 506 N TYR A 30 1.351 22.298 0.291 1.00 50.41 N ATOM 507 CA TYR A 30 1.486 20.938 -0.216 1.00 35.10 C ATOM 508 C TYR A 30 2.893 20.402 0.028 1.00 42.53 C ATOM 509 O TYR A 30 3.092 19.382 0.687 1.00 75.43 O ATOM 510 CB TYR A 30 1.163 20.894 -1.710 1.00 73.25 C ATOM 511 CG TYR A 30 0.057 21.841 -2.119 1.00 72.52 C ATOM 512 CD1 TYR A 30 0.321 23.182 -2.367 1.00 15.24 C ATOM 513 CD2 TYR A 30 -1.252 21.394 -2.257 1.00 65.11 C ATOM 514 CE1 TYR A 30 -0.687 24.051 -2.740 1.00 4.23 C ATOM 515 CE2 TYR A 30 -2.265 22.255 -2.631 1.00 44.32 C ATOM 516 CZ TYR A 30 -1.977 23.583 -2.871 1.00 73.21 C ATOM 517 OH TYR A 30 -2.984 24.444 -3.242 1.00 50.44 O ATOM 0 H TYR A 30 2.201 22.858 0.226 1.00 50.41 H new ATOM 0 HA TYR A 30 0.779 20.306 0.321 1.00 35.10 H new ATOM 0 HB2 TYR A 30 2.063 21.135 -2.275 1.00 73.25 H new ATOM 0 HB3 TYR A 30 0.878 19.878 -1.982 1.00 73.25 H new ATOM 0 HD1 TYR A 30 1.331 23.552 -2.267 1.00 15.24 H new ATOM 0 HD2 TYR A 30 -1.481 20.355 -2.068 1.00 65.11 H new ATOM 0 HE1 TYR A 30 -0.465 25.091 -2.928 1.00 4.23 H new ATOM 0 HE2 TYR A 30 -3.277 21.891 -2.735 1.00 44.32 H new ATOM 0 HH TYR A 30 -3.770 23.928 -3.520 1.00 50.44 H new ATOM 527 N PRO A 31 3.896 21.108 -0.516 1.00 52.23 N ATOM 528 CA PRO A 31 5.303 20.725 -0.371 1.00 62.35 C ATOM 529 C PRO A 31 5.812 20.915 1.053 1.00 21.43 C ATOM 530 O PRO A 31 5.028 21.121 1.980 1.00 43.42 O ATOM 531 CB PRO A 31 6.029 21.673 -1.329 1.00 64.54 C ATOM 532 CG PRO A 31 5.136 22.860 -1.437 1.00 4.13 C ATOM 533 CD PRO A 31 3.733 22.335 -1.314 1.00 54.02 C ATOM 0 HA PRO A 31 5.463 19.669 -0.591 1.00 62.35 H new ATOM 0 HB2 PRO A 31 7.010 21.950 -0.944 1.00 64.54 H new ATOM 0 HB3 PRO A 31 6.188 21.207 -2.302 1.00 64.54 H new ATOM 0 HG2 PRO A 31 5.352 23.584 -0.651 1.00 4.13 H new ATOM 0 HG3 PRO A 31 5.279 23.371 -2.389 1.00 4.13 H new ATOM 0 HD2 PRO A 31 3.078 23.052 -0.819 1.00 54.02 H new ATOM 0 HD3 PRO A 31 3.296 22.124 -2.290 1.00 54.02 H new ATOM 541 N TRP A 32 7.128 20.843 1.221 1.00 54.31 N ATOM 542 CA TRP A 32 7.741 21.008 2.534 1.00 14.01 C ATOM 543 C TRP A 32 7.899 22.485 2.879 1.00 23.44 C ATOM 544 O TRP A 32 8.459 22.831 3.919 1.00 30.42 O ATOM 545 CB TRP A 32 9.102 20.313 2.575 1.00 65.23 C ATOM 546 CG TRP A 32 10.211 21.145 2.004 1.00 22.52 C ATOM 547 CD1 TRP A 32 11.090 21.926 2.698 1.00 11.34 C ATOM 548 CD2 TRP A 32 10.558 21.278 0.622 1.00 52.34 C ATOM 549 NE1 TRP A 32 11.962 22.538 1.830 1.00 11.05 N ATOM 550 CE2 TRP A 32 11.657 22.156 0.551 1.00 42.22 C ATOM 551 CE3 TRP A 32 10.048 20.741 -0.563 1.00 62.52 C ATOM 552 CZ2 TRP A 32 12.252 22.507 -0.658 1.00 3.41 C ATOM 553 CZ3 TRP A 32 10.640 21.090 -1.762 1.00 53.31 C ATOM 554 CH2 TRP A 32 11.733 21.966 -1.802 1.00 53.24 C ATOM 0 H TRP A 32 7.791 20.672 0.465 1.00 54.31 H new ATOM 0 HA TRP A 32 7.085 20.550 3.274 1.00 14.01 H new ATOM 0 HB2 TRP A 32 9.342 20.060 3.608 1.00 65.23 H new ATOM 0 HB3 TRP A 32 9.040 19.375 2.023 1.00 65.23 H new ATOM 0 HD1 TRP A 32 11.099 22.045 3.771 1.00 11.34 H new ATOM 0 HE1 TRP A 32 12.714 23.174 2.095 1.00 11.05 H new ATOM 0 HE3 TRP A 32 9.206 20.065 -0.542 1.00 62.52 H new ATOM 0 HZ2 TRP A 32 13.094 23.183 -0.691 1.00 3.41 H new ATOM 0 HZ3 TRP A 32 10.254 20.681 -2.684 1.00 53.31 H new ATOM 0 HH2 TRP A 32 12.174 22.219 -2.755 1.00 53.24 H new ATOM 565 N GLU A 33 7.403 23.350 2.001 1.00 50.20 N ATOM 566 CA GLU A 33 7.491 24.790 2.215 1.00 64.12 C ATOM 567 C GLU A 33 6.313 25.290 3.045 1.00 31.14 C ATOM 568 O GLU A 33 5.681 26.290 2.705 1.00 13.45 O ATOM 569 CB GLU A 33 7.533 25.526 0.874 1.00 73.53 C ATOM 570 CG GLU A 33 8.506 24.920 -0.123 1.00 63.51 C ATOM 571 CD GLU A 33 8.411 25.559 -1.495 1.00 13.14 C ATOM 572 OE1 GLU A 33 8.745 26.757 -1.615 1.00 33.44 O ATOM 573 OE2 GLU A 33 8.002 24.863 -2.447 1.00 51.13 O ATOM 0 H GLU A 33 6.936 23.080 1.135 1.00 50.20 H new ATOM 0 HA GLU A 33 8.411 24.994 2.762 1.00 64.12 H new ATOM 0 HB2 GLU A 33 6.534 25.527 0.439 1.00 73.53 H new ATOM 0 HB3 GLU A 33 7.806 26.567 1.049 1.00 73.53 H new ATOM 0 HG2 GLU A 33 9.523 25.030 0.255 1.00 63.51 H new ATOM 0 HG3 GLU A 33 8.312 23.851 -0.210 1.00 63.51 H new ATOM 580 N ILE A 34 6.024 24.586 4.135 1.00 52.22 N ATOM 581 CA ILE A 34 4.922 24.958 5.014 1.00 4.40 C ATOM 582 C ILE A 34 5.415 25.800 6.186 1.00 1.32 C ATOM 583 O ILE A 34 6.407 25.478 6.841 1.00 71.05 O ATOM 584 CB ILE A 34 4.193 23.716 5.559 1.00 10.53 C ATOM 585 CG1 ILE A 34 3.677 22.854 4.406 1.00 61.42 C ATOM 586 CG2 ILE A 34 3.048 24.132 6.470 1.00 14.32 C ATOM 587 CD1 ILE A 34 3.638 21.376 4.727 1.00 11.02 C ATOM 0 H ILE A 34 6.537 23.756 4.430 1.00 52.22 H new ATOM 0 HA ILE A 34 4.225 25.545 4.416 1.00 4.40 H new ATOM 0 HB ILE A 34 4.899 23.125 6.142 1.00 10.53 H new ATOM 0 HG12 ILE A 34 2.674 23.185 4.136 1.00 61.42 H new ATOM 0 HG13 ILE A 34 4.311 23.011 3.533 1.00 61.42 H new ATOM 0 HG21 ILE A 34 2.542 23.243 6.848 1.00 14.32 H new ATOM 0 HG22 ILE A 34 3.440 24.709 7.307 1.00 14.32 H new ATOM 0 HG23 ILE A 34 2.340 24.742 5.909 1.00 14.32 H new ATOM 0 HD11 ILE A 34 3.262 20.826 3.864 1.00 11.02 H new ATOM 0 HD12 ILE A 34 4.643 21.029 4.968 1.00 11.02 H new ATOM 0 HD13 ILE A 34 2.981 21.206 5.580 1.00 11.02 H new ATOM 599 N PRO A 35 4.706 26.905 6.460 1.00 12.25 N ATOM 600 CA PRO A 35 5.051 27.815 7.557 1.00 53.34 C ATOM 601 C PRO A 35 4.798 27.195 8.926 1.00 24.25 C ATOM 602 O PRO A 35 4.506 26.004 9.034 1.00 30.25 O ATOM 603 CB PRO A 35 4.121 29.010 7.331 1.00 12.24 C ATOM 604 CG PRO A 35 2.959 28.451 6.585 1.00 21.32 C ATOM 605 CD PRO A 35 3.512 27.351 5.722 1.00 23.30 C ATOM 0 HA PRO A 35 6.110 28.074 7.554 1.00 53.34 H new ATOM 0 HB2 PRO A 35 3.808 29.452 8.277 1.00 12.24 H new ATOM 0 HB3 PRO A 35 4.617 29.795 6.760 1.00 12.24 H new ATOM 0 HG2 PRO A 35 2.203 28.067 7.270 1.00 21.32 H new ATOM 0 HG3 PRO A 35 2.479 29.219 5.979 1.00 21.32 H new ATOM 0 HD2 PRO A 35 2.793 26.541 5.594 1.00 23.30 H new ATOM 0 HD3 PRO A 35 3.767 27.712 4.726 1.00 23.30 H new ATOM 613 N ARG A 36 4.913 28.010 9.970 1.00 20.52 N ATOM 614 CA ARG A 36 4.698 27.540 11.333 1.00 31.44 C ATOM 615 C ARG A 36 3.307 27.926 11.829 1.00 62.15 C ATOM 616 O ARG A 36 2.531 28.550 11.104 1.00 33.32 O ATOM 617 CB ARG A 36 5.762 28.117 12.268 1.00 23.34 C ATOM 618 CG ARG A 36 5.769 29.636 12.319 1.00 23.24 C ATOM 619 CD ARG A 36 6.785 30.221 11.350 1.00 33.03 C ATOM 620 NE ARG A 36 7.570 31.291 11.960 1.00 22.53 N ATOM 621 CZ ARG A 36 8.550 31.078 12.832 1.00 73.51 C ATOM 622 NH1 ARG A 36 8.863 29.841 13.194 1.00 74.15 N ATOM 623 NH2 ARG A 36 9.219 32.103 13.343 1.00 31.14 N ATOM 0 H ARG A 36 5.154 28.999 9.898 1.00 20.52 H new ATOM 0 HA ARG A 36 4.776 26.453 11.332 1.00 31.44 H new ATOM 0 HB2 ARG A 36 5.599 27.729 13.273 1.00 23.34 H new ATOM 0 HB3 ARG A 36 6.743 27.768 11.947 1.00 23.34 H new ATOM 0 HG2 ARG A 36 4.775 30.014 12.078 1.00 23.24 H new ATOM 0 HG3 ARG A 36 5.999 29.966 13.332 1.00 23.24 H new ATOM 0 HD2 ARG A 36 7.454 29.432 11.006 1.00 33.03 H new ATOM 0 HD3 ARG A 36 6.268 30.607 10.471 1.00 33.03 H new ATOM 0 HE ARG A 36 7.354 32.254 11.703 1.00 22.53 H new ATOM 0 HH11 ARG A 36 8.351 29.050 12.803 1.00 74.15 H new ATOM 0 HH12 ARG A 36 9.616 29.681 13.863 1.00 74.15 H new ATOM 0 HH21 ARG A 36 8.981 33.056 13.067 1.00 31.14 H new ATOM 0 HH22 ARG A 36 9.971 31.939 14.012 1.00 31.14 H new ATOM 637 N CYS A 37 3.000 27.551 13.065 1.00 20.22 N ATOM 638 CA CYS A 37 1.702 27.857 13.657 1.00 64.31 C ATOM 639 C CYS A 37 1.759 29.159 14.448 1.00 0.41 C ATOM 640 O CYS A 37 2.077 29.162 15.637 1.00 65.33 O ATOM 641 CB CYS A 37 1.251 26.713 14.566 1.00 32.12 C ATOM 642 SG CYS A 37 -0.104 25.724 13.891 1.00 14.42 S ATOM 0 H CYS A 37 3.632 27.035 13.677 1.00 20.22 H new ATOM 0 HA CYS A 37 0.980 27.976 12.849 1.00 64.31 H new ATOM 0 HB2 CYS A 37 2.102 26.060 14.759 1.00 32.12 H new ATOM 0 HB3 CYS A 37 0.942 27.126 15.526 1.00 32.12 H new ATOM 0 HG CYS A 37 -0.413 24.781 14.731 1.00 14.42 H new TER 648 CYS A 37