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= 0.638 (180deg=0) USER MOD Set 1.2: A 30 TYR OH : rot 165:sc= -0.201 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0468) USER MOD Single : A 6 ASN : amide:sc= -0.138 X(o=-0.14,f=-0.15) 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 102:sc= 1.28 USER MOD Single : A 17 GLN : amide:sc= -0.0433 X(o=-0.043,f=0) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.0566 X(o=-0.057,f=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= -1.02 K(o=-1,f=-3.8) 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 6.126 -0.940 -0.980 1.00 23.44 N ATOM 2 CA MET A 1 5.574 0.235 -0.317 1.00 14.12 C ATOM 3 C MET A 1 5.504 1.418 -1.277 1.00 55.22 C ATOM 4 O MET A 1 6.500 2.103 -1.509 1.00 63.43 O ATOM 5 CB MET A 1 6.419 0.604 0.904 1.00 61.52 C ATOM 6 CG MET A 1 5.609 1.184 2.051 1.00 12.15 C ATOM 7 SD MET A 1 4.873 -0.088 3.096 1.00 64.41 S ATOM 8 CE MET A 1 4.945 0.706 4.699 1.00 4.34 C ATOM 0 H1 MET A 1 6.164 -1.732 -0.307 1.00 23.44 H new ATOM 0 H2 MET A 1 5.523 -1.199 -1.786 1.00 23.44 H new ATOM 0 H3 MET A 1 7.086 -0.728 -1.320 1.00 23.44 H new ATOM 0 HA MET A 1 4.563 -0.006 0.010 1.00 14.12 H new ATOM 0 HB2 MET A 1 6.944 -0.285 1.254 1.00 61.52 H new ATOM 0 HB3 MET A 1 7.179 1.326 0.605 1.00 61.52 H new ATOM 0 HG2 MET A 1 6.252 1.821 2.659 1.00 12.15 H new ATOM 0 HG3 MET A 1 4.820 1.819 1.648 1.00 12.15 H new ATOM 0 HE1 MET A 1 4.525 0.041 5.454 1.00 4.34 H new ATOM 0 HE2 MET A 1 5.982 0.928 4.949 1.00 4.34 H new ATOM 0 HE3 MET A 1 4.372 1.633 4.672 1.00 4.34 H new ATOM 18 N LYS A 2 4.320 1.654 -1.834 1.00 21.44 N ATOM 19 CA LYS A 2 4.119 2.754 -2.768 1.00 50.33 C ATOM 20 C LYS A 2 5.114 2.677 -3.922 1.00 1.32 C ATOM 21 O LYS A 2 5.974 3.546 -4.072 1.00 72.31 O ATOM 22 CB LYS A 2 4.262 4.096 -2.046 1.00 54.24 C ATOM 23 CG LYS A 2 3.137 4.382 -1.066 1.00 24.11 C ATOM 24 CD LYS A 2 3.673 4.698 0.320 1.00 3.13 C ATOM 25 CE LYS A 2 2.553 4.779 1.346 1.00 61.30 C ATOM 26 NZ LYS A 2 2.649 3.691 2.359 1.00 50.32 N ATOM 0 H LYS A 2 3.485 1.097 -1.654 1.00 21.44 H new ATOM 0 HA LYS A 2 3.111 2.673 -3.175 1.00 50.33 H new ATOM 0 HB2 LYS A 2 5.212 4.112 -1.511 1.00 54.24 H new ATOM 0 HB3 LYS A 2 4.300 4.895 -2.786 1.00 54.24 H new ATOM 0 HG2 LYS A 2 2.543 5.221 -1.427 1.00 24.11 H new ATOM 0 HG3 LYS A 2 2.472 3.520 -1.012 1.00 24.11 H new ATOM 0 HD2 LYS A 2 4.387 3.930 0.619 1.00 3.13 H new ATOM 0 HD3 LYS A 2 4.214 5.644 0.295 1.00 3.13 H new ATOM 0 HE2 LYS A 2 2.589 5.746 1.847 1.00 61.30 H new ATOM 0 HE3 LYS A 2 1.590 4.719 0.838 1.00 61.30 H new ATOM 0 HZ1 LYS A 2 1.868 3.781 3.040 1.00 50.32 H new ATOM 0 HZ2 LYS A 2 2.589 2.768 1.884 1.00 50.32 H new ATOM 0 HZ3 LYS A 2 3.557 3.764 2.861 1.00 50.32 H new ATOM 40 N PHE A 3 4.991 1.633 -4.735 1.00 12.51 N ATOM 41 CA PHE A 3 5.879 1.444 -5.876 1.00 24.25 C ATOM 42 C PHE A 3 5.867 2.669 -6.785 1.00 14.34 C ATOM 43 O PHE A 3 5.045 3.571 -6.619 1.00 40.21 O ATOM 44 CB PHE A 3 5.468 0.202 -6.669 1.00 34.11 C ATOM 45 CG PHE A 3 6.023 -1.077 -6.111 1.00 61.21 C ATOM 46 CD1 PHE A 3 5.848 -1.400 -4.775 1.00 51.31 C ATOM 47 CD2 PHE A 3 6.721 -1.957 -6.923 1.00 11.02 C ATOM 48 CE1 PHE A 3 6.357 -2.576 -4.259 1.00 24.24 C ATOM 49 CE2 PHE A 3 7.232 -3.135 -6.412 1.00 44.01 C ATOM 50 CZ PHE A 3 7.052 -3.444 -5.078 1.00 75.42 C ATOM 0 H PHE A 3 4.285 0.905 -4.625 1.00 12.51 H new ATOM 0 HA PHE A 3 6.891 1.306 -5.497 1.00 24.25 H new ATOM 0 HB2 PHE A 3 4.380 0.138 -6.690 1.00 34.11 H new ATOM 0 HB3 PHE A 3 5.801 0.313 -7.701 1.00 34.11 H new ATOM 0 HD1 PHE A 3 5.307 -0.724 -4.129 1.00 51.31 H new ATOM 0 HD2 PHE A 3 6.867 -1.720 -7.966 1.00 11.02 H new ATOM 0 HE1 PHE A 3 6.212 -2.816 -3.216 1.00 24.24 H new ATOM 0 HE2 PHE A 3 7.772 -3.814 -7.056 1.00 44.01 H new ATOM 0 HZ PHE A 3 7.454 -4.362 -4.676 1.00 75.42 H new ATOM 60 N LYS A 4 6.784 2.695 -7.746 1.00 12.14 N ATOM 61 CA LYS A 4 6.880 3.808 -8.683 1.00 13.03 C ATOM 62 C LYS A 4 6.565 3.351 -10.104 1.00 0.53 C ATOM 63 O LYS A 4 6.051 4.122 -10.915 1.00 10.35 O ATOM 64 CB LYS A 4 8.279 4.425 -8.632 1.00 43.01 C ATOM 65 CG LYS A 4 8.789 4.661 -7.221 1.00 43.00 C ATOM 66 CD LYS A 4 9.748 3.566 -6.784 1.00 44.34 C ATOM 67 CE LYS A 4 10.022 3.629 -5.289 1.00 70.45 C ATOM 68 NZ LYS A 4 10.599 4.941 -4.885 1.00 72.33 N ATOM 0 H LYS A 4 7.472 1.957 -7.896 1.00 12.14 H new ATOM 0 HA LYS A 4 6.147 4.561 -8.391 1.00 13.03 H new ATOM 0 HB2 LYS A 4 8.975 3.770 -9.156 1.00 43.01 H new ATOM 0 HB3 LYS A 4 8.268 5.374 -9.169 1.00 43.01 H new ATOM 0 HG2 LYS A 4 9.292 5.627 -7.172 1.00 43.00 H new ATOM 0 HG3 LYS A 4 7.946 4.704 -6.531 1.00 43.00 H new ATOM 0 HD2 LYS A 4 9.330 2.592 -7.038 1.00 44.34 H new ATOM 0 HD3 LYS A 4 10.686 3.662 -7.331 1.00 44.34 H new ATOM 0 HE2 LYS A 4 9.095 3.456 -4.742 1.00 70.45 H new ATOM 0 HE3 LYS A 4 10.709 2.829 -5.012 1.00 70.45 H new ATOM 0 HZ1 LYS A 4 10.897 4.898 -3.889 1.00 72.33 H new ATOM 0 HZ2 LYS A 4 11.422 5.157 -5.483 1.00 72.33 H new ATOM 0 HZ3 LYS A 4 9.882 5.686 -5.000 1.00 72.33 H new ATOM 82 N PHE A 5 6.875 2.093 -10.399 1.00 4.45 N ATOM 83 CA PHE A 5 6.625 1.534 -11.722 1.00 0.22 C ATOM 84 C PHE A 5 5.214 0.960 -11.812 1.00 10.53 C ATOM 85 O PHE A 5 4.583 0.998 -12.867 1.00 43.43 O ATOM 86 CB PHE A 5 7.652 0.446 -12.041 1.00 73.44 C ATOM 87 CG PHE A 5 9.073 0.927 -11.982 1.00 64.44 C ATOM 88 CD1 PHE A 5 10.020 0.243 -11.236 1.00 75.10 C ATOM 89 CD2 PHE A 5 9.463 2.063 -12.673 1.00 64.30 C ATOM 90 CE1 PHE A 5 11.329 0.683 -11.180 1.00 32.41 C ATOM 91 CE2 PHE A 5 10.771 2.507 -12.621 1.00 62.20 C ATOM 92 CZ PHE A 5 11.705 1.817 -11.873 1.00 33.34 C ATOM 0 H PHE A 5 7.300 1.441 -9.739 1.00 4.45 H new ATOM 0 HA PHE A 5 6.718 2.338 -12.453 1.00 0.22 H new ATOM 0 HB2 PHE A 5 7.526 -0.378 -11.339 1.00 73.44 H new ATOM 0 HB3 PHE A 5 7.452 0.050 -13.037 1.00 73.44 H new ATOM 0 HD1 PHE A 5 9.732 -0.644 -10.692 1.00 75.10 H new ATOM 0 HD2 PHE A 5 8.737 2.607 -13.259 1.00 64.30 H new ATOM 0 HE1 PHE A 5 12.057 0.141 -10.595 1.00 32.41 H new ATOM 0 HE2 PHE A 5 11.063 3.393 -13.165 1.00 62.20 H new ATOM 0 HZ PHE A 5 12.727 2.163 -11.830 1.00 33.34 H new ATOM 102 N ASN A 6 4.726 0.429 -10.696 1.00 33.32 N ATOM 103 CA ASN A 6 3.390 -0.155 -10.648 1.00 12.50 C ATOM 104 C ASN A 6 2.350 0.824 -11.185 1.00 74.20 C ATOM 105 O ASN A 6 2.577 2.032 -11.259 1.00 32.43 O ATOM 106 CB ASN A 6 3.037 -0.556 -9.214 1.00 52.52 C ATOM 107 CG ASN A 6 3.260 -2.033 -8.956 1.00 32.14 C ATOM 108 OD1 ASN A 6 4.295 -2.589 -9.322 1.00 22.42 O ATOM 109 ND2 ASN A 6 2.286 -2.676 -8.322 1.00 20.12 N ATOM 0 H ASN A 6 5.235 0.391 -9.813 1.00 33.32 H new ATOM 0 HA ASN A 6 3.386 -1.045 -11.278 1.00 12.50 H new ATOM 0 HB2 ASN A 6 3.640 0.027 -8.518 1.00 52.52 H new ATOM 0 HB3 ASN A 6 1.994 -0.309 -9.017 1.00 52.52 H new ATOM 0 HD21 ASN A 6 2.379 -3.671 -8.120 1.00 20.12 H new ATOM 0 HD22 ASN A 6 1.445 -2.174 -8.037 1.00 20.12 H new ATOM 116 N PRO A 7 1.180 0.292 -11.569 1.00 73.10 N ATOM 117 CA PRO A 7 0.080 1.100 -12.105 1.00 4.22 C ATOM 118 C PRO A 7 -0.560 1.986 -11.041 1.00 45.14 C ATOM 119 O PRO A 7 -1.021 3.090 -11.333 1.00 5.32 O ATOM 120 CB PRO A 7 -0.920 0.054 -12.602 1.00 20.43 C ATOM 121 CG PRO A 7 -0.639 -1.158 -11.782 1.00 62.32 C ATOM 122 CD PRO A 7 0.840 -1.140 -11.509 1.00 52.31 C ATOM 0 HA PRO A 7 0.419 1.787 -12.880 1.00 4.22 H new ATOM 0 HB2 PRO A 7 -1.947 0.393 -12.468 1.00 20.43 H new ATOM 0 HB3 PRO A 7 -0.787 -0.147 -13.665 1.00 20.43 H new ATOM 0 HG2 PRO A 7 -1.208 -1.140 -10.852 1.00 62.32 H new ATOM 0 HG3 PRO A 7 -0.927 -2.065 -12.314 1.00 62.32 H new ATOM 0 HD2 PRO A 7 1.074 -1.568 -10.534 1.00 52.31 H new ATOM 0 HD3 PRO A 7 1.393 -1.716 -12.251 1.00 52.31 H new ATOM 130 N THR A 8 -0.585 1.496 -9.806 1.00 23.21 N ATOM 131 CA THR A 8 -1.169 2.243 -8.699 1.00 23.40 C ATOM 132 C THR A 8 -0.475 3.588 -8.517 1.00 34.11 C ATOM 133 O THR A 8 -1.022 4.500 -7.899 1.00 1.35 O ATOM 134 CB THR A 8 -1.083 1.451 -7.380 1.00 53.23 C ATOM 135 OG1 THR A 8 -1.981 2.010 -6.414 1.00 44.24 O ATOM 136 CG2 THR A 8 0.335 1.467 -6.831 1.00 21.42 C ATOM 0 H THR A 8 -0.207 0.585 -9.547 1.00 23.21 H new ATOM 0 HA THR A 8 -2.217 2.409 -8.947 1.00 23.40 H new ATOM 0 HB THR A 8 -1.365 0.418 -7.583 1.00 53.23 H new ATOM 0 HG1 THR A 8 -1.922 1.500 -5.579 1.00 44.24 H new ATOM 0 HG21 THR A 8 0.371 0.902 -5.900 1.00 21.42 H new ATOM 0 HG22 THR A 8 1.011 1.015 -7.556 1.00 21.42 H new ATOM 0 HG23 THR A 8 0.641 2.496 -6.643 1.00 21.42 H new ATOM 144 N GLY A 9 0.733 3.705 -9.060 1.00 75.55 N ATOM 145 CA GLY A 9 1.481 4.943 -8.947 1.00 74.11 C ATOM 146 C GLY A 9 0.674 6.150 -9.384 1.00 61.44 C ATOM 147 O GLY A 9 0.724 7.204 -8.749 1.00 63.53 O ATOM 0 H GLY A 9 1.207 2.964 -9.576 1.00 75.55 H new ATOM 0 HA2 GLY A 9 1.800 5.078 -7.914 1.00 74.11 H new ATOM 0 HA3 GLY A 9 2.384 4.875 -9.553 1.00 74.11 H new ATOM 151 N THR A 10 -0.072 5.998 -10.474 1.00 62.44 N ATOM 152 CA THR A 10 -0.890 7.084 -10.998 1.00 72.10 C ATOM 153 C THR A 10 -2.144 7.284 -10.154 1.00 3.10 C ATOM 154 O THR A 10 -2.444 8.399 -9.727 1.00 1.33 O ATOM 155 CB THR A 10 -1.305 6.822 -12.458 1.00 63.41 C ATOM 156 OG1 THR A 10 -0.142 6.604 -13.266 1.00 14.02 O ATOM 157 CG2 THR A 10 -2.102 7.992 -13.013 1.00 12.20 C ATOM 0 H THR A 10 -0.126 5.133 -11.011 1.00 62.44 H new ATOM 0 HA THR A 10 -0.280 7.986 -10.958 1.00 72.10 H new ATOM 0 HB THR A 10 -1.934 5.932 -12.479 1.00 63.41 H new ATOM 0 HG1 THR A 10 -0.414 6.436 -14.192 1.00 14.02 H new ATOM 0 HG21 THR A 10 -2.384 7.783 -14.045 1.00 12.20 H new ATOM 0 HG22 THR A 10 -3.001 8.137 -12.414 1.00 12.20 H new ATOM 0 HG23 THR A 10 -1.494 8.896 -12.978 1.00 12.20 H new ATOM 165 N ILE A 11 -2.871 6.198 -9.917 1.00 33.11 N ATOM 166 CA ILE A 11 -4.092 6.255 -9.122 1.00 3.01 C ATOM 167 C ILE A 11 -3.831 6.889 -7.760 1.00 31.45 C ATOM 168 O ILE A 11 -4.484 7.860 -7.380 1.00 12.55 O ATOM 169 CB ILE A 11 -4.696 4.853 -8.917 1.00 0.44 C ATOM 170 CG1 ILE A 11 -5.052 4.225 -10.265 1.00 63.15 C ATOM 171 CG2 ILE A 11 -5.924 4.932 -8.022 1.00 53.03 C ATOM 172 CD1 ILE A 11 -4.058 3.182 -10.727 1.00 41.11 C ATOM 0 H ILE A 11 -2.636 5.268 -10.264 1.00 33.11 H new ATOM 0 HA ILE A 11 -4.802 6.869 -9.676 1.00 3.01 H new ATOM 0 HB ILE A 11 -3.954 4.221 -8.429 1.00 0.44 H new ATOM 0 HG12 ILE A 11 -6.039 3.768 -10.195 1.00 63.15 H new ATOM 0 HG13 ILE A 11 -5.117 5.011 -11.017 1.00 63.15 H new ATOM 0 HG21 ILE A 11 -6.340 3.934 -7.886 1.00 53.03 H new ATOM 0 HG22 ILE A 11 -5.642 5.343 -7.053 1.00 53.03 H new ATOM 0 HG23 ILE A 11 -6.671 5.576 -8.485 1.00 53.03 H new ATOM 0 HD11 ILE A 11 -4.374 2.779 -11.689 1.00 41.11 H new ATOM 0 HD12 ILE A 11 -3.073 3.638 -10.830 1.00 41.11 H new ATOM 0 HD13 ILE A 11 -4.010 2.376 -9.995 1.00 41.11 H new ATOM 184 N VAL A 12 -2.870 6.332 -7.028 1.00 54.23 N ATOM 185 CA VAL A 12 -2.520 6.844 -5.709 1.00 15.23 C ATOM 186 C VAL A 12 -2.203 8.334 -5.764 1.00 10.31 C ATOM 187 O VAL A 12 -2.434 9.066 -4.801 1.00 53.11 O ATOM 188 CB VAL A 12 -1.312 6.095 -5.118 1.00 65.53 C ATOM 189 CG1 VAL A 12 -0.887 6.721 -3.799 1.00 21.02 C ATOM 190 CG2 VAL A 12 -1.636 4.619 -4.937 1.00 54.45 C ATOM 0 H VAL A 12 -2.321 5.526 -7.327 1.00 54.23 H new ATOM 0 HA VAL A 12 -3.387 6.683 -5.068 1.00 15.23 H new ATOM 0 HB VAL A 12 -0.479 6.178 -5.816 1.00 65.53 H new ATOM 0 HG11 VAL A 12 -0.032 6.178 -3.397 1.00 21.02 H new ATOM 0 HG12 VAL A 12 -0.611 7.763 -3.963 1.00 21.02 H new ATOM 0 HG13 VAL A 12 -1.714 6.672 -3.090 1.00 21.02 H new ATOM 0 HG21 VAL A 12 -0.771 4.105 -4.518 1.00 54.45 H new ATOM 0 HG22 VAL A 12 -2.484 4.513 -4.260 1.00 54.45 H new ATOM 0 HG23 VAL A 12 -1.886 4.180 -5.903 1.00 54.45 H new ATOM 200 N LYS A 13 -1.672 8.779 -6.898 1.00 21.22 N ATOM 201 CA LYS A 13 -1.323 10.183 -7.081 1.00 75.34 C ATOM 202 C LYS A 13 -2.569 11.023 -7.344 1.00 73.30 C ATOM 203 O LYS A 13 -2.649 12.180 -6.931 1.00 34.44 O ATOM 204 CB LYS A 13 -0.337 10.337 -8.241 1.00 53.34 C ATOM 205 CG LYS A 13 -0.911 11.087 -9.431 1.00 44.33 C ATOM 206 CD LYS A 13 0.104 11.208 -10.556 1.00 0.22 C ATOM 207 CE LYS A 13 0.647 12.625 -10.667 1.00 21.43 C ATOM 208 NZ LYS A 13 1.812 12.701 -11.591 1.00 41.21 N ATOM 0 H LYS A 13 -1.474 8.187 -7.705 1.00 21.22 H new ATOM 0 HA LYS A 13 -0.854 10.538 -6.164 1.00 75.34 H new ATOM 0 HB2 LYS A 13 0.550 10.861 -7.886 1.00 53.34 H new ATOM 0 HB3 LYS A 13 -0.014 9.348 -8.567 1.00 53.34 H new ATOM 0 HG2 LYS A 13 -1.799 10.570 -9.795 1.00 44.33 H new ATOM 0 HG3 LYS A 13 -1.228 12.082 -9.117 1.00 44.33 H new ATOM 0 HD2 LYS A 13 0.927 10.515 -10.381 1.00 0.22 H new ATOM 0 HD3 LYS A 13 -0.361 10.920 -11.499 1.00 0.22 H new ATOM 0 HE2 LYS A 13 -0.141 13.289 -11.021 1.00 21.43 H new ATOM 0 HE3 LYS A 13 0.943 12.979 -9.679 1.00 21.43 H new ATOM 0 HZ1 LYS A 13 2.153 13.682 -11.640 1.00 41.21 H new ATOM 0 HZ2 LYS A 13 2.574 12.087 -11.240 1.00 41.21 H new ATOM 0 HZ3 LYS A 13 1.524 12.387 -12.540 1.00 41.21 H new ATOM 222 N LYS A 14 -3.541 10.433 -8.033 1.00 25.13 N ATOM 223 CA LYS A 14 -4.784 11.125 -8.349 1.00 14.15 C ATOM 224 C LYS A 14 -5.704 11.173 -7.133 1.00 33.32 C ATOM 225 O LYS A 14 -6.229 12.230 -6.780 1.00 35.42 O ATOM 226 CB LYS A 14 -5.496 10.433 -9.513 1.00 60.40 C ATOM 227 CG LYS A 14 -4.729 10.502 -10.822 1.00 52.23 C ATOM 228 CD LYS A 14 -4.397 11.936 -11.198 1.00 42.43 C ATOM 229 CE LYS A 14 -3.722 12.014 -12.559 1.00 72.33 C ATOM 230 NZ LYS A 14 -3.759 13.393 -13.119 1.00 51.11 N ATOM 0 H LYS A 14 -3.491 9.476 -8.383 1.00 25.13 H new ATOM 0 HA LYS A 14 -4.538 12.147 -8.638 1.00 14.15 H new ATOM 0 HB2 LYS A 14 -5.665 9.387 -9.255 1.00 60.40 H new ATOM 0 HB3 LYS A 14 -6.476 10.889 -9.651 1.00 60.40 H new ATOM 0 HG2 LYS A 14 -3.808 9.925 -10.736 1.00 52.23 H new ATOM 0 HG3 LYS A 14 -5.320 10.044 -11.616 1.00 52.23 H new ATOM 0 HD2 LYS A 14 -5.310 12.531 -11.209 1.00 42.43 H new ATOM 0 HD3 LYS A 14 -3.743 12.370 -10.441 1.00 42.43 H new ATOM 0 HE2 LYS A 14 -2.686 11.686 -12.470 1.00 72.33 H new ATOM 0 HE3 LYS A 14 -4.215 11.329 -13.249 1.00 72.33 H new ATOM 0 HZ1 LYS A 14 -3.289 13.404 -14.047 1.00 51.11 H new ATOM 0 HZ2 LYS A 14 -4.748 13.697 -13.228 1.00 51.11 H new ATOM 0 HZ3 LYS A 14 -3.266 14.043 -12.474 1.00 51.11 H new ATOM 244 N LEU A 15 -5.894 10.023 -6.495 1.00 74.11 N ATOM 245 CA LEU A 15 -6.750 9.934 -5.317 1.00 71.20 C ATOM 246 C LEU A 15 -6.284 10.898 -4.231 1.00 24.21 C ATOM 247 O LEU A 15 -7.090 11.423 -3.463 1.00 13.31 O ATOM 248 CB LEU A 15 -6.759 8.503 -4.776 1.00 4.14 C ATOM 249 CG LEU A 15 -7.747 7.542 -5.436 1.00 35.43 C ATOM 250 CD1 LEU A 15 -9.148 7.755 -4.884 1.00 34.54 C ATOM 251 CD2 LEU A 15 -7.735 7.718 -6.947 1.00 53.31 C ATOM 0 H LEU A 15 -5.467 9.140 -6.774 1.00 74.11 H new ATOM 0 HA LEU A 15 -7.762 10.211 -5.612 1.00 71.20 H new ATOM 0 HB2 LEU A 15 -5.756 8.090 -4.881 1.00 4.14 H new ATOM 0 HB3 LEU A 15 -6.978 8.541 -3.709 1.00 4.14 H new ATOM 0 HG LEU A 15 -7.439 6.522 -5.207 1.00 35.43 H new ATOM 0 HD11 LEU A 15 -9.838 7.062 -5.366 1.00 34.54 H new ATOM 0 HD12 LEU A 15 -9.146 7.577 -3.809 1.00 34.54 H new ATOM 0 HD13 LEU A 15 -9.465 8.779 -5.082 1.00 34.54 H new ATOM 0 HD21 LEU A 15 -8.445 7.025 -7.400 1.00 53.31 H new ATOM 0 HD22 LEU A 15 -8.017 8.741 -7.196 1.00 53.31 H new ATOM 0 HD23 LEU A 15 -6.735 7.514 -7.329 1.00 53.31 H new ATOM 263 N THR A 16 -4.976 11.128 -4.173 1.00 45.22 N ATOM 264 CA THR A 16 -4.401 12.030 -3.183 1.00 32.25 C ATOM 265 C THR A 16 -4.677 13.486 -3.539 1.00 11.00 C ATOM 266 O THR A 16 -4.775 14.341 -2.660 1.00 10.25 O ATOM 267 CB THR A 16 -2.880 11.825 -3.051 1.00 73.40 C ATOM 268 OG1 THR A 16 -2.601 10.483 -2.637 1.00 20.34 O ATOM 269 CG2 THR A 16 -2.287 12.804 -2.050 1.00 23.13 C ATOM 0 H THR A 16 -4.294 10.702 -4.801 1.00 45.22 H new ATOM 0 HA THR A 16 -4.875 11.796 -2.230 1.00 32.25 H new ATOM 0 HB THR A 16 -2.425 12.006 -4.025 1.00 73.40 H new ATOM 0 HG1 THR A 16 -2.311 9.956 -3.410 1.00 20.34 H new ATOM 0 HG21 THR A 16 -1.212 12.640 -1.974 1.00 23.13 H new ATOM 0 HG22 THR A 16 -2.476 13.824 -2.384 1.00 23.13 H new ATOM 0 HG23 THR A 16 -2.748 12.650 -1.074 1.00 23.13 H new ATOM 277 N GLN A 17 -4.802 13.760 -4.833 1.00 51.15 N ATOM 278 CA GLN A 17 -5.067 15.114 -5.305 1.00 0.20 C ATOM 279 C GLN A 17 -6.315 15.687 -4.642 1.00 13.10 C ATOM 280 O GLN A 17 -6.460 16.903 -4.514 1.00 41.11 O ATOM 281 CB GLN A 17 -5.233 15.124 -6.826 1.00 4.14 C ATOM 282 CG GLN A 17 -4.816 16.434 -7.474 1.00 50.34 C ATOM 283 CD GLN A 17 -4.057 16.228 -8.770 1.00 50.35 C ATOM 284 OE1 GLN A 17 -2.996 16.816 -8.982 1.00 22.10 O ATOM 285 NE2 GLN A 17 -4.598 15.390 -9.647 1.00 0.12 N ATOM 0 H GLN A 17 -4.724 13.063 -5.573 1.00 51.15 H new ATOM 0 HA GLN A 17 -4.215 15.738 -5.036 1.00 0.20 H new ATOM 0 HB2 GLN A 17 -4.643 14.313 -7.253 1.00 4.14 H new ATOM 0 HB3 GLN A 17 -6.276 14.923 -7.071 1.00 4.14 H new ATOM 0 HG2 GLN A 17 -5.703 17.037 -7.669 1.00 50.34 H new ATOM 0 HG3 GLN A 17 -4.194 16.997 -6.778 1.00 50.34 H new ATOM 0 HE21 GLN A 17 -5.479 14.924 -9.430 1.00 0.12 H new ATOM 0 HE22 GLN A 17 -4.132 15.213 -10.537 1.00 0.12 H new ATOM 294 N TYR A 18 -7.214 14.804 -4.223 1.00 33.25 N ATOM 295 CA TYR A 18 -8.452 15.222 -3.575 1.00 71.20 C ATOM 296 C TYR A 18 -8.311 15.188 -2.056 1.00 61.33 C ATOM 297 O TYR A 18 -8.976 15.939 -1.344 1.00 4.21 O ATOM 298 CB TYR A 18 -9.610 14.322 -4.011 1.00 65.11 C ATOM 299 CG TYR A 18 -9.877 14.357 -5.499 1.00 2.31 C ATOM 300 CD1 TYR A 18 -9.039 13.699 -6.391 1.00 3.51 C ATOM 301 CD2 TYR A 18 -10.966 15.049 -6.013 1.00 14.32 C ATOM 302 CE1 TYR A 18 -9.278 13.730 -7.751 1.00 74.41 C ATOM 303 CE2 TYR A 18 -11.215 15.084 -7.371 1.00 63.42 C ATOM 304 CZ TYR A 18 -10.368 14.422 -8.236 1.00 41.53 C ATOM 305 OH TYR A 18 -10.611 14.455 -9.590 1.00 40.53 O ATOM 0 H TYR A 18 -7.109 13.794 -4.320 1.00 33.25 H new ATOM 0 HA TYR A 18 -8.663 16.247 -3.879 1.00 71.20 H new ATOM 0 HB2 TYR A 18 -9.394 13.296 -3.713 1.00 65.11 H new ATOM 0 HB3 TYR A 18 -10.513 14.624 -3.481 1.00 65.11 H new ATOM 0 HD1 TYR A 18 -8.186 13.154 -6.014 1.00 3.51 H new ATOM 0 HD2 TYR A 18 -11.630 15.569 -5.339 1.00 14.32 H new ATOM 0 HE1 TYR A 18 -8.615 13.215 -8.431 1.00 74.41 H new ATOM 0 HE2 TYR A 18 -12.067 15.626 -7.753 1.00 63.42 H new ATOM 0 HH TYR A 18 -11.417 14.984 -9.765 1.00 40.53 H new ATOM 315 N GLU A 19 -7.439 14.310 -1.569 1.00 53.21 N ATOM 316 CA GLU A 19 -7.210 14.178 -0.135 1.00 75.51 C ATOM 317 C GLU A 19 -6.417 15.366 0.401 1.00 33.45 C ATOM 318 O GLU A 19 -6.664 15.840 1.511 1.00 63.50 O ATOM 319 CB GLU A 19 -6.466 12.875 0.167 1.00 51.22 C ATOM 320 CG GLU A 19 -7.224 11.629 -0.258 1.00 65.55 C ATOM 321 CD GLU A 19 -8.380 11.304 0.668 1.00 65.04 C ATOM 322 OE1 GLU A 19 -9.332 10.635 0.215 1.00 50.25 O ATOM 323 OE2 GLU A 19 -8.332 11.719 1.844 1.00 31.45 O ATOM 0 H GLU A 19 -6.881 13.681 -2.146 1.00 53.21 H new ATOM 0 HA GLU A 19 -8.180 14.158 0.362 1.00 75.51 H new ATOM 0 HB2 GLU A 19 -5.500 12.892 -0.338 1.00 51.22 H new ATOM 0 HB3 GLU A 19 -6.265 12.821 1.237 1.00 51.22 H new ATOM 0 HG2 GLU A 19 -7.603 11.767 -1.271 1.00 65.55 H new ATOM 0 HG3 GLU A 19 -6.537 10.783 -0.287 1.00 65.55 H new ATOM 330 N ILE A 20 -5.465 15.841 -0.393 1.00 64.15 N ATOM 331 CA ILE A 20 -4.636 16.973 0.001 1.00 42.22 C ATOM 332 C ILE A 20 -5.493 18.166 0.410 1.00 32.25 C ATOM 333 O ILE A 20 -5.112 18.947 1.281 1.00 11.34 O ATOM 334 CB ILE A 20 -3.690 17.402 -1.137 1.00 31.22 C ATOM 335 CG1 ILE A 20 -2.794 16.233 -1.552 1.00 0.21 C ATOM 336 CG2 ILE A 20 -2.849 18.594 -0.706 1.00 13.14 C ATOM 337 CD1 ILE A 20 -2.556 16.154 -3.044 1.00 12.43 C ATOM 0 H ILE A 20 -5.248 15.460 -1.314 1.00 64.15 H new ATOM 0 HA ILE A 20 -4.041 16.646 0.854 1.00 42.22 H new ATOM 0 HB ILE A 20 -4.291 17.698 -1.997 1.00 31.22 H new ATOM 0 HG12 ILE A 20 -1.834 16.323 -1.043 1.00 0.21 H new ATOM 0 HG13 ILE A 20 -3.247 15.301 -1.215 1.00 0.21 H new ATOM 0 HG21 ILE A 20 -2.186 18.885 -1.521 1.00 13.14 H new ATOM 0 HG22 ILE A 20 -3.503 19.429 -0.455 1.00 13.14 H new ATOM 0 HG23 ILE A 20 -2.254 18.323 0.167 1.00 13.14 H new ATOM 0 HD11 ILE A 20 -1.913 15.302 -3.265 1.00 12.43 H new ATOM 0 HD12 ILE A 20 -3.509 16.032 -3.559 1.00 12.43 H new ATOM 0 HD13 ILE A 20 -2.074 17.070 -3.385 1.00 12.43 H new ATOM 349 N ALA A 21 -6.654 18.298 -0.223 1.00 13.15 N ATOM 350 CA ALA A 21 -7.568 19.393 0.079 1.00 51.04 C ATOM 351 C ALA A 21 -7.836 19.488 1.577 1.00 73.12 C ATOM 352 O ALA A 21 -7.814 20.576 2.153 1.00 73.41 O ATOM 353 CB ALA A 21 -8.873 19.216 -0.683 1.00 33.31 C ATOM 0 H ALA A 21 -6.984 17.661 -0.948 1.00 13.15 H new ATOM 0 HA ALA A 21 -7.098 20.324 -0.238 1.00 51.04 H new ATOM 0 HB1 ALA A 21 -9.546 20.041 -0.448 1.00 33.31 H new ATOM 0 HB2 ALA A 21 -8.671 19.207 -1.754 1.00 33.31 H new ATOM 0 HB3 ALA A 21 -9.338 18.274 -0.393 1.00 33.31 H new ATOM 359 N TRP A 22 -8.090 18.344 2.201 1.00 24.51 N ATOM 360 CA TRP A 22 -8.363 18.299 3.633 1.00 20.41 C ATOM 361 C TRP A 22 -7.274 19.022 4.418 1.00 33.11 C ATOM 362 O TRP A 22 -7.563 19.787 5.338 1.00 53.50 O ATOM 363 CB TRP A 22 -8.473 16.848 4.107 1.00 44.41 C ATOM 364 CG TRP A 22 -8.694 16.721 5.584 1.00 44.11 C ATOM 365 CD1 TRP A 22 -7.737 16.722 6.559 1.00 72.23 C ATOM 366 CD2 TRP A 22 -9.951 16.573 6.253 1.00 61.44 C ATOM 367 NE1 TRP A 22 -8.324 16.583 7.793 1.00 32.43 N ATOM 368 CE2 TRP A 22 -9.681 16.490 7.633 1.00 54.13 C ATOM 369 CE3 TRP A 22 -11.278 16.504 5.820 1.00 21.42 C ATOM 370 CZ2 TRP A 22 -10.691 16.341 8.580 1.00 24.32 C ATOM 371 CZ3 TRP A 22 -12.278 16.355 6.762 1.00 53.02 C ATOM 372 CH2 TRP A 22 -11.981 16.276 8.129 1.00 62.32 C ATOM 0 H TRP A 22 -8.113 17.435 1.738 1.00 24.51 H new ATOM 0 HA TRP A 22 -9.311 18.806 3.813 1.00 20.41 H new ATOM 0 HB2 TRP A 22 -9.295 16.363 3.581 1.00 44.41 H new ATOM 0 HB3 TRP A 22 -7.562 16.315 3.836 1.00 44.41 H new ATOM 0 HD1 TRP A 22 -6.675 16.818 6.385 1.00 72.23 H new ATOM 0 HE1 TRP A 22 -7.829 16.554 8.684 1.00 32.43 H new ATOM 0 HE3 TRP A 22 -11.517 16.566 4.769 1.00 21.42 H new ATOM 0 HZ2 TRP A 22 -10.464 16.279 9.634 1.00 24.32 H new ATOM 0 HZ3 TRP A 22 -13.307 16.298 6.439 1.00 53.02 H new ATOM 0 HH2 TRP A 22 -12.786 16.162 8.840 1.00 62.32 H new ATOM 383 N PHE A 23 -6.022 18.775 4.049 1.00 23.04 N ATOM 384 CA PHE A 23 -4.889 19.403 4.720 1.00 34.13 C ATOM 385 C PHE A 23 -4.735 20.856 4.281 1.00 25.01 C ATOM 386 O PHE A 23 -4.256 21.699 5.040 1.00 32.15 O ATOM 387 CB PHE A 23 -3.602 18.630 4.426 1.00 33.53 C ATOM 388 CG PHE A 23 -2.354 19.423 4.684 1.00 3.44 C ATOM 389 CD1 PHE A 23 -1.675 20.031 3.641 1.00 52.45 C ATOM 390 CD2 PHE A 23 -1.858 19.561 5.971 1.00 11.20 C ATOM 391 CE1 PHE A 23 -0.526 20.763 3.875 1.00 51.14 C ATOM 392 CE2 PHE A 23 -0.710 20.292 6.211 1.00 22.12 C ATOM 393 CZ PHE A 23 -0.042 20.893 5.162 1.00 73.54 C ATOM 0 H PHE A 23 -5.766 18.145 3.289 1.00 23.04 H new ATOM 0 HA PHE A 23 -5.078 19.384 5.793 1.00 34.13 H new ATOM 0 HB2 PHE A 23 -3.582 17.728 5.037 1.00 33.53 H new ATOM 0 HB3 PHE A 23 -3.610 18.309 3.384 1.00 33.53 H new ATOM 0 HD1 PHE A 23 -2.048 19.932 2.632 1.00 52.45 H new ATOM 0 HD2 PHE A 23 -2.374 19.092 6.795 1.00 11.20 H new ATOM 0 HE1 PHE A 23 -0.007 21.233 3.052 1.00 51.14 H new ATOM 0 HE2 PHE A 23 -0.335 20.393 7.219 1.00 22.12 H new ATOM 0 HZ PHE A 23 0.856 21.463 5.348 1.00 73.54 H new ATOM 403 N LYS A 24 -5.142 21.142 3.049 1.00 11.02 N ATOM 404 CA LYS A 24 -5.050 22.492 2.507 1.00 54.34 C ATOM 405 C LYS A 24 -5.893 23.466 3.325 1.00 63.22 C ATOM 406 O LYS A 24 -5.574 24.650 3.417 1.00 13.50 O ATOM 407 CB LYS A 24 -5.507 22.509 1.046 1.00 1.20 C ATOM 408 CG LYS A 24 -5.426 23.881 0.399 1.00 0.13 C ATOM 409 CD LYS A 24 -4.081 24.103 -0.272 1.00 60.31 C ATOM 410 CE LYS A 24 -3.857 25.571 -0.600 1.00 61.11 C ATOM 411 NZ LYS A 24 -4.719 26.025 -1.726 1.00 41.51 N ATOM 0 H LYS A 24 -5.539 20.456 2.407 1.00 11.02 H new ATOM 0 HA LYS A 24 -4.008 22.807 2.560 1.00 54.34 H new ATOM 0 HB2 LYS A 24 -4.896 21.811 0.475 1.00 1.20 H new ATOM 0 HB3 LYS A 24 -6.535 22.151 0.991 1.00 1.20 H new ATOM 0 HG2 LYS A 24 -6.223 23.984 -0.338 1.00 0.13 H new ATOM 0 HG3 LYS A 24 -5.588 24.650 1.154 1.00 0.13 H new ATOM 0 HD2 LYS A 24 -3.284 23.750 0.382 1.00 60.31 H new ATOM 0 HD3 LYS A 24 -4.028 23.513 -1.187 1.00 60.31 H new ATOM 0 HE2 LYS A 24 -4.064 26.176 0.283 1.00 61.11 H new ATOM 0 HE3 LYS A 24 -2.810 25.730 -0.857 1.00 61.11 H new ATOM 0 HZ1 LYS A 24 -4.678 27.062 -1.799 1.00 41.51 H new ATOM 0 HZ2 LYS A 24 -4.381 25.602 -2.614 1.00 41.51 H new ATOM 0 HZ3 LYS A 24 -5.701 25.729 -1.553 1.00 41.51 H new ATOM 425 N ASN A 25 -6.968 22.957 3.918 1.00 42.20 N ATOM 426 CA ASN A 25 -7.855 23.782 4.730 1.00 52.35 C ATOM 427 C ASN A 25 -7.269 24.007 6.120 1.00 45.42 C ATOM 428 O ASN A 25 -7.755 24.842 6.884 1.00 61.53 O ATOM 429 CB ASN A 25 -9.232 23.126 4.845 1.00 33.31 C ATOM 430 CG ASN A 25 -10.013 23.188 3.546 1.00 32.35 C ATOM 431 OD1 ASN A 25 -10.493 24.249 3.148 1.00 72.11 O ATOM 432 ND2 ASN A 25 -10.144 22.047 2.880 1.00 62.41 N ATOM 0 H ASN A 25 -7.246 21.978 3.852 1.00 42.20 H new ATOM 0 HA ASN A 25 -7.960 24.749 4.239 1.00 52.35 H new ATOM 0 HB2 ASN A 25 -9.111 22.085 5.144 1.00 33.31 H new ATOM 0 HB3 ASN A 25 -9.802 23.620 5.632 1.00 33.31 H new ATOM 0 HD21 ASN A 25 -10.660 22.026 2.000 1.00 62.41 H new ATOM 0 HD22 ASN A 25 -9.729 21.191 3.248 1.00 62.41 H new ATOM 439 N LYS A 26 -6.219 23.258 6.442 1.00 55.24 N ATOM 440 CA LYS A 26 -5.564 23.376 7.739 1.00 63.24 C ATOM 441 C LYS A 26 -4.391 24.349 7.669 1.00 20.30 C ATOM 442 O LYS A 26 -4.069 25.020 8.650 1.00 20.42 O ATOM 443 CB LYS A 26 -5.075 22.005 8.212 1.00 34.03 C ATOM 444 CG LYS A 26 -6.098 20.897 8.025 1.00 5.22 C ATOM 445 CD LYS A 26 -7.318 21.110 8.906 1.00 64.45 C ATOM 446 CE LYS A 26 -8.404 20.088 8.608 1.00 34.10 C ATOM 447 NZ LYS A 26 -9.763 20.697 8.642 1.00 2.11 N ATOM 0 H LYS A 26 -5.804 22.563 5.822 1.00 55.24 H new ATOM 0 HA LYS A 26 -6.292 23.762 8.453 1.00 63.24 H new ATOM 0 HB2 LYS A 26 -4.167 21.745 7.668 1.00 34.03 H new ATOM 0 HB3 LYS A 26 -4.808 22.068 9.267 1.00 34.03 H new ATOM 0 HG2 LYS A 26 -6.405 20.857 6.980 1.00 5.22 H new ATOM 0 HG3 LYS A 26 -5.642 19.936 8.260 1.00 5.22 H new ATOM 0 HD2 LYS A 26 -7.028 21.040 9.954 1.00 64.45 H new ATOM 0 HD3 LYS A 26 -7.710 22.115 8.750 1.00 64.45 H new ATOM 0 HE2 LYS A 26 -8.228 19.647 7.627 1.00 34.10 H new ATOM 0 HE3 LYS A 26 -8.350 19.278 9.336 1.00 34.10 H new ATOM 0 HZ1 LYS A 26 -10.475 19.968 8.434 1.00 2.11 H new ATOM 0 HZ2 LYS A 26 -9.941 21.096 9.586 1.00 2.11 H new ATOM 0 HZ3 LYS A 26 -9.823 21.453 7.930 1.00 2.11 H new ATOM 461 N HIS A 27 -3.757 24.422 6.503 1.00 24.41 N ATOM 462 CA HIS A 27 -2.621 25.315 6.306 1.00 64.25 C ATOM 463 C HIS A 27 -2.679 25.971 4.930 1.00 43.54 C ATOM 464 O HIS A 27 -2.494 27.181 4.800 1.00 72.14 O ATOM 465 CB HIS A 27 -1.308 24.547 6.462 1.00 62.11 C ATOM 466 CG HIS A 27 -1.195 23.812 7.762 1.00 20.01 C ATOM 467 ND1 HIS A 27 -1.770 22.578 7.982 1.00 53.24 N ATOM 468 CD2 HIS A 27 -0.567 24.143 8.914 1.00 22.14 C ATOM 469 CE1 HIS A 27 -1.502 22.183 9.213 1.00 34.23 C ATOM 470 NE2 HIS A 27 -0.773 23.114 9.800 1.00 1.25 N ATOM 0 H HIS A 27 -4.010 23.874 5.681 1.00 24.41 H new ATOM 0 HA HIS A 27 -2.669 26.096 7.065 1.00 64.25 H new ATOM 0 HB2 HIS A 27 -1.213 23.835 5.642 1.00 62.11 H new ATOM 0 HB3 HIS A 27 -0.476 25.245 6.375 1.00 62.11 H new ATOM 0 HD2 HIS A 27 -0.008 25.048 9.102 1.00 22.14 H new ATOM 0 HE1 HIS A 27 -1.824 21.256 9.663 1.00 34.23 H new ATOM 0 HE2 HIS A 27 -0.420 23.075 10.756 1.00 1.25 H new ATOM 478 N GLY A 28 -2.936 25.165 3.904 1.00 22.23 N ATOM 479 CA GLY A 28 -3.013 25.685 2.552 1.00 45.42 C ATOM 480 C GLY A 28 -1.731 25.466 1.773 1.00 50.04 C ATOM 481 O GLY A 28 -1.411 26.231 0.862 1.00 31.13 O ATOM 0 H GLY A 28 -3.092 24.160 3.986 1.00 22.23 H new ATOM 0 HA2 GLY A 28 -3.840 25.205 2.028 1.00 45.42 H new ATOM 0 HA3 GLY A 28 -3.235 26.752 2.588 1.00 45.42 H new ATOM 485 N TYR A 29 -0.995 24.420 2.131 1.00 43.14 N ATOM 486 CA TYR A 29 0.262 24.105 1.461 1.00 34.30 C ATOM 487 C TYR A 29 0.262 22.666 0.954 1.00 62.14 C ATOM 488 O TYR A 29 -0.755 21.974 1.012 1.00 2.34 O ATOM 489 CB TYR A 29 1.439 24.322 2.412 1.00 4.24 C ATOM 490 CG TYR A 29 1.805 25.777 2.601 1.00 52.32 C ATOM 491 CD1 TYR A 29 0.963 26.641 3.291 1.00 5.14 C ATOM 492 CD2 TYR A 29 2.990 26.289 2.088 1.00 63.42 C ATOM 493 CE1 TYR A 29 1.293 27.971 3.466 1.00 53.54 C ATOM 494 CE2 TYR A 29 3.328 27.617 2.258 1.00 3.14 C ATOM 495 CZ TYR A 29 2.476 28.455 2.948 1.00 63.53 C ATOM 496 OH TYR A 29 2.809 29.779 3.119 1.00 73.14 O ATOM 0 H TYR A 29 -1.246 23.776 2.881 1.00 43.14 H new ATOM 0 HA TYR A 29 0.367 24.773 0.606 1.00 34.30 H new ATOM 0 HB2 TYR A 29 1.196 23.888 3.382 1.00 4.24 H new ATOM 0 HB3 TYR A 29 2.307 23.784 2.031 1.00 4.24 H new ATOM 0 HD1 TYR A 29 0.035 26.266 3.697 1.00 5.14 H new ATOM 0 HD2 TYR A 29 3.659 25.637 1.546 1.00 63.42 H new ATOM 0 HE1 TYR A 29 0.628 28.629 4.006 1.00 53.54 H new ATOM 0 HE2 TYR A 29 4.254 27.998 1.853 1.00 3.14 H new ATOM 0 HH TYR A 29 3.674 29.956 2.694 1.00 73.14 H new ATOM 506 N TYR A 30 1.411 22.222 0.456 1.00 71.21 N ATOM 507 CA TYR A 30 1.545 20.866 -0.064 1.00 5.21 C ATOM 508 C TYR A 30 2.951 20.325 0.182 1.00 14.33 C ATOM 509 O TYR A 30 3.143 19.297 0.832 1.00 10.43 O ATOM 510 CB TYR A 30 1.231 20.838 -1.561 1.00 21.14 C ATOM 511 CG TYR A 30 0.129 21.791 -1.966 1.00 23.30 C ATOM 512 CD1 TYR A 30 0.397 23.134 -2.198 1.00 52.42 C ATOM 513 CD2 TYR A 30 -1.179 21.348 -2.116 1.00 30.01 C ATOM 514 CE1 TYR A 30 -0.607 24.009 -2.568 1.00 63.11 C ATOM 515 CE2 TYR A 30 -2.188 22.215 -2.487 1.00 35.01 C ATOM 516 CZ TYR A 30 -1.897 23.544 -2.712 1.00 14.44 C ATOM 517 OH TYR A 30 -2.900 24.411 -3.080 1.00 15.50 O ATOM 0 H TYR A 30 2.262 22.781 0.401 1.00 71.21 H new ATOM 0 HA TYR A 30 0.833 20.230 0.462 1.00 5.21 H new ATOM 0 HB2 TYR A 30 2.135 21.083 -2.118 1.00 21.14 H new ATOM 0 HB3 TYR A 30 0.947 19.825 -1.845 1.00 21.14 H new ATOM 0 HD1 TYR A 30 1.407 23.501 -2.087 1.00 52.42 H new ATOM 0 HD2 TYR A 30 -1.411 20.308 -1.940 1.00 30.01 H new ATOM 0 HE1 TYR A 30 -0.382 25.051 -2.743 1.00 63.11 H new ATOM 0 HE2 TYR A 30 -3.200 21.854 -2.600 1.00 35.01 H new ATOM 0 HH TYR A 30 -3.685 23.900 -3.368 1.00 15.50 H new ATOM 527 N PRO A 31 3.958 21.034 -0.349 1.00 12.11 N ATOM 528 CA PRO A 31 5.364 20.646 -0.200 1.00 15.11 C ATOM 529 C PRO A 31 5.865 20.821 1.230 1.00 73.44 C ATOM 530 O PRO A 31 5.076 21.020 2.154 1.00 61.14 O ATOM 531 CB PRO A 31 6.097 21.602 -1.144 1.00 62.22 C ATOM 532 CG PRO A 31 5.207 22.792 -1.245 1.00 3.33 C ATOM 533 CD PRO A 31 3.802 22.269 -1.135 1.00 52.24 C ATOM 0 HA PRO A 31 5.523 19.592 -0.430 1.00 15.11 H new ATOM 0 HB2 PRO A 31 7.077 21.873 -0.751 1.00 62.22 H new ATOM 0 HB3 PRO A 31 6.261 21.146 -2.120 1.00 62.22 H new ATOM 0 HG2 PRO A 31 5.420 23.507 -0.451 1.00 3.33 H new ATOM 0 HG3 PRO A 31 5.357 23.312 -2.191 1.00 3.33 H new ATOM 0 HD2 PRO A 31 3.146 22.982 -0.636 1.00 52.24 H new ATOM 0 HD3 PRO A 31 3.370 22.069 -2.115 1.00 52.24 H new ATOM 541 N TRP A 32 7.179 20.745 1.404 1.00 61.12 N ATOM 542 CA TRP A 32 7.785 20.895 2.722 1.00 0.10 C ATOM 543 C TRP A 32 7.945 22.368 3.083 1.00 32.20 C ATOM 544 O TRP A 32 8.499 22.702 4.129 1.00 2.24 O ATOM 545 CB TRP A 32 9.145 20.197 2.763 1.00 21.34 C ATOM 546 CG TRP A 32 10.259 21.032 2.207 1.00 33.53 C ATOM 547 CD1 TRP A 32 11.135 21.805 2.914 1.00 61.40 C ATOM 548 CD2 TRP A 32 10.613 21.178 0.828 1.00 44.01 C ATOM 549 NE1 TRP A 32 12.013 22.423 2.057 1.00 63.10 N ATOM 550 CE2 TRP A 32 11.715 22.054 0.772 1.00 50.31 C ATOM 551 CE3 TRP A 32 10.109 20.653 -0.365 1.00 23.11 C ATOM 552 CZ2 TRP A 32 12.318 22.416 -0.430 1.00 34.00 C ATOM 553 CZ3 TRP A 32 10.708 21.013 -1.557 1.00 3.11 C ATOM 554 CH2 TRP A 32 11.803 21.887 -1.583 1.00 4.05 C ATOM 0 H TRP A 32 7.845 20.580 0.649 1.00 61.12 H new ATOM 0 HA TRP A 32 7.124 20.430 3.453 1.00 0.10 H new ATOM 0 HB2 TRP A 32 9.379 19.933 3.794 1.00 21.34 H new ATOM 0 HB3 TRP A 32 9.084 19.265 2.201 1.00 21.34 H new ATOM 0 HD1 TRP A 32 11.137 21.914 3.988 1.00 61.40 H new ATOM 0 HE1 TRP A 32 12.765 23.054 2.333 1.00 63.10 H new ATOM 0 HE3 TRP A 32 9.266 19.978 -0.355 1.00 23.11 H new ATOM 0 HZ2 TRP A 32 13.162 23.090 -0.452 1.00 34.00 H new ATOM 0 HZ3 TRP A 32 10.326 20.614 -2.485 1.00 3.11 H new ATOM 0 HH2 TRP A 32 12.249 22.148 -2.531 1.00 4.05 H new ATOM 565 N GLU A 33 7.455 23.243 2.210 1.00 4.25 N ATOM 566 CA GLU A 33 7.546 24.681 2.439 1.00 34.41 C ATOM 567 C GLU A 33 6.364 25.175 3.268 1.00 34.22 C ATOM 568 O GLU A 33 5.735 26.180 2.935 1.00 62.14 O ATOM 569 CB GLU A 33 7.596 25.429 1.106 1.00 50.42 C ATOM 570 CG GLU A 33 8.574 24.831 0.108 1.00 11.34 C ATOM 571 CD GLU A 33 8.487 25.485 -1.257 1.00 64.01 C ATOM 572 OE1 GLU A 33 9.378 26.297 -1.583 1.00 5.22 O ATOM 573 OE2 GLU A 33 7.529 25.185 -2.000 1.00 23.14 O ATOM 0 H GLU A 33 6.992 22.982 1.339 1.00 4.25 H new ATOM 0 HA GLU A 33 8.464 24.878 2.993 1.00 34.41 H new ATOM 0 HB2 GLU A 33 6.599 25.436 0.665 1.00 50.42 H new ATOM 0 HB3 GLU A 33 7.869 26.468 1.292 1.00 50.42 H new ATOM 0 HG2 GLU A 33 9.589 24.935 0.492 1.00 11.34 H new ATOM 0 HG3 GLU A 33 8.378 23.763 0.008 1.00 11.34 H new ATOM 580 N ILE A 34 6.067 24.461 4.349 1.00 70.11 N ATOM 581 CA ILE A 34 4.961 24.827 5.226 1.00 65.33 C ATOM 582 C ILE A 34 5.449 25.656 6.409 1.00 64.31 C ATOM 583 O ILE A 34 6.437 25.325 7.065 1.00 30.24 O ATOM 584 CB ILE A 34 4.226 23.581 5.754 1.00 24.14 C ATOM 585 CG1 ILE A 34 3.715 22.731 4.589 1.00 20.15 C ATOM 586 CG2 ILE A 34 3.077 23.990 6.663 1.00 11.12 C ATOM 587 CD1 ILE A 34 3.671 21.250 4.896 1.00 41.24 C ATOM 0 H ILE A 34 6.577 23.626 4.638 1.00 70.11 H new ATOM 0 HA ILE A 34 4.269 25.422 4.630 1.00 65.33 H new ATOM 0 HB ILE A 34 4.928 22.982 6.335 1.00 24.14 H new ATOM 0 HG12 ILE A 34 2.715 23.067 4.316 1.00 20.15 H new ATOM 0 HG13 ILE A 34 4.355 22.895 3.722 1.00 20.15 H new ATOM 0 HG21 ILE A 34 2.567 23.099 7.028 1.00 11.12 H new ATOM 0 HG22 ILE A 34 3.466 24.558 7.508 1.00 11.12 H new ATOM 0 HG23 ILE A 34 2.373 24.607 6.105 1.00 11.12 H new ATOM 0 HD11 ILE A 34 3.299 20.709 4.026 1.00 41.24 H new ATOM 0 HD12 ILE A 34 4.674 20.899 5.140 1.00 41.24 H new ATOM 0 HD13 ILE A 34 3.008 21.074 5.743 1.00 41.24 H new ATOM 599 N PRO A 35 4.741 26.759 6.690 1.00 11.25 N ATOM 600 CA PRO A 35 5.081 27.658 7.798 1.00 65.44 C ATOM 601 C PRO A 35 4.820 27.024 9.160 1.00 64.23 C ATOM 602 O PRO A 35 4.531 25.831 9.255 1.00 54.14 O ATOM 603 CB PRO A 35 4.155 28.857 7.579 1.00 22.53 C ATOM 604 CG PRO A 35 2.997 28.307 6.821 1.00 15.01 C ATOM 605 CD PRO A 35 3.552 27.215 5.950 1.00 63.40 C ATOM 0 HA PRO A 35 6.140 27.916 7.804 1.00 65.44 H new ATOM 0 HB2 PRO A 35 3.838 29.291 8.527 1.00 22.53 H new ATOM 0 HB3 PRO A 35 4.656 29.647 7.019 1.00 22.53 H new ATOM 0 HG2 PRO A 35 2.237 27.917 7.498 1.00 15.01 H new ATOM 0 HG3 PRO A 35 2.521 29.082 6.220 1.00 15.01 H new ATOM 0 HD2 PRO A 35 2.832 26.408 5.809 1.00 63.40 H new ATOM 0 HD3 PRO A 35 3.813 27.585 4.959 1.00 63.40 H new ATOM 613 N ARG A 36 4.925 27.829 10.212 1.00 53.23 N ATOM 614 CA ARG A 36 4.700 27.346 11.569 1.00 44.21 C ATOM 615 C ARG A 36 3.458 27.990 12.177 1.00 75.14 C ATOM 616 O ARG A 36 3.013 29.048 11.730 1.00 74.24 O ATOM 617 CB ARG A 36 5.920 27.639 12.445 1.00 33.02 C ATOM 618 CG ARG A 36 6.447 29.057 12.301 1.00 44.05 C ATOM 619 CD ARG A 36 7.537 29.141 11.243 1.00 75.24 C ATOM 620 NE ARG A 36 7.418 30.348 10.429 1.00 34.11 N ATOM 621 CZ ARG A 36 8.116 30.557 9.318 1.00 15.24 C ATOM 622 NH1 ARG A 36 8.977 29.645 8.891 1.00 22.40 N ATOM 623 NH2 ARG A 36 7.952 31.681 8.632 1.00 13.13 N ATOM 0 H ARG A 36 5.164 28.819 10.151 1.00 53.23 H new ATOM 0 HA ARG A 36 4.543 26.268 11.523 1.00 44.21 H new ATOM 0 HB2 ARG A 36 5.659 27.462 13.488 1.00 33.02 H new ATOM 0 HB3 ARG A 36 6.715 26.938 12.192 1.00 33.02 H new ATOM 0 HG2 ARG A 36 5.628 29.726 12.035 1.00 44.05 H new ATOM 0 HG3 ARG A 36 6.840 29.399 13.258 1.00 44.05 H new ATOM 0 HD2 ARG A 36 8.514 29.125 11.727 1.00 75.24 H new ATOM 0 HD3 ARG A 36 7.486 28.263 10.599 1.00 75.24 H new ATOM 0 HE ARG A 36 6.763 31.070 10.730 1.00 34.11 H new ATOM 0 HH11 ARG A 36 9.105 28.780 9.416 1.00 22.40 H new ATOM 0 HH12 ARG A 36 9.511 29.808 8.038 1.00 22.40 H new ATOM 0 HH21 ARG A 36 7.290 32.385 8.958 1.00 13.13 H new ATOM 0 HH22 ARG A 36 8.488 31.841 7.779 1.00 13.13 H new ATOM 637 N CYS A 37 2.902 27.345 13.196 1.00 22.23 N ATOM 638 CA CYS A 37 1.710 27.853 13.865 1.00 53.43 C ATOM 639 C CYS A 37 2.061 28.454 15.222 1.00 24.40 C ATOM 640 O CYS A 37 3.217 28.424 15.644 1.00 51.41 O ATOM 641 CB CYS A 37 0.681 26.735 14.039 1.00 22.01 C ATOM 642 SG CYS A 37 -0.799 27.229 14.953 1.00 62.13 S ATOM 0 H CYS A 37 3.258 26.468 13.577 1.00 22.23 H new ATOM 0 HA CYS A 37 1.281 28.637 13.241 1.00 53.43 H new ATOM 0 HB2 CYS A 37 0.383 26.374 13.055 1.00 22.01 H new ATOM 0 HB3 CYS A 37 1.152 25.899 14.556 1.00 22.01 H new ATOM 0 HG CYS A 37 -1.610 26.217 15.046 1.00 62.13 H new TER 648 CYS A 37