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= 0.639 (180deg=0) USER MOD Set 1.2: A 30 TYR OH : rot 180:sc= -0.193 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -167:sc= -0.0794 (180deg=-0.16) USER MOD Single : A 2 LYS NZ :NH3+ -142:sc= 0 (180deg=-0.0196) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 ASN : amide:sc= -0.307 X(o=-0.31,f=-0.52) USER MOD Single : A 8 THR OG1 : rot 180:sc= -1 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= 1.29 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=-0.21) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.0107 X(o=-0.011,f=0) USER MOD Single : A 26 LYS NZ :NH3+ -158:sc= 0.494 (180deg=-0.0057) 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 4.283 -1.300 -1.385 1.00 33.34 N ATOM 2 CA MET A 1 4.874 -0.299 -0.505 1.00 2.20 C ATOM 3 C MET A 1 5.126 1.004 -1.257 1.00 12.43 C ATOM 4 O MET A 1 6.252 1.499 -1.303 1.00 64.13 O ATOM 5 CB MET A 1 6.185 -0.820 0.088 1.00 35.13 C ATOM 6 CG MET A 1 6.015 -2.077 0.926 1.00 33.01 C ATOM 7 SD MET A 1 7.571 -2.663 1.622 1.00 22.25 S ATOM 8 CE MET A 1 7.287 -2.385 3.369 1.00 52.22 C ATOM 0 H1 MET A 1 3.919 -2.091 -0.816 1.00 33.34 H new ATOM 0 H2 MET A 1 3.502 -0.872 -1.922 1.00 33.34 H new ATOM 0 H3 MET A 1 5.006 -1.652 -2.045 1.00 33.34 H new ATOM 0 HA MET A 1 4.171 -0.102 0.304 1.00 2.20 H new ATOM 0 HB2 MET A 1 6.885 -1.025 -0.722 1.00 35.13 H new ATOM 0 HB3 MET A 1 6.631 -0.040 0.705 1.00 35.13 H new ATOM 0 HG2 MET A 1 5.312 -1.878 1.735 1.00 33.01 H new ATOM 0 HG3 MET A 1 5.578 -2.863 0.310 1.00 33.01 H new ATOM 0 HE1 MET A 1 8.164 -2.699 3.935 1.00 52.22 H new ATOM 0 HE2 MET A 1 7.103 -1.325 3.544 1.00 52.22 H new ATOM 0 HE3 MET A 1 6.420 -2.961 3.693 1.00 52.22 H new ATOM 18 N LYS A 2 4.070 1.556 -1.845 1.00 11.54 N ATOM 19 CA LYS A 2 4.175 2.803 -2.594 1.00 22.12 C ATOM 20 C LYS A 2 5.194 2.675 -3.722 1.00 1.33 C ATOM 21 O LYS A 2 6.221 3.355 -3.724 1.00 53.01 O ATOM 22 CB LYS A 2 4.571 3.950 -1.662 1.00 4.23 C ATOM 23 CG LYS A 2 3.657 4.099 -0.458 1.00 4.03 C ATOM 24 CD LYS A 2 4.370 3.730 0.832 1.00 2.05 C ATOM 25 CE LYS A 2 3.383 3.475 1.961 1.00 21.12 C ATOM 26 NZ LYS A 2 2.724 2.146 1.832 1.00 25.42 N ATOM 0 H LYS A 2 3.131 1.159 -1.817 1.00 11.54 H new ATOM 0 HA LYS A 2 3.200 3.019 -3.031 1.00 22.12 H new ATOM 0 HB2 LYS A 2 5.592 3.789 -1.315 1.00 4.23 H new ATOM 0 HB3 LYS A 2 4.569 4.883 -2.226 1.00 4.23 H new ATOM 0 HG2 LYS A 2 3.300 5.127 -0.396 1.00 4.03 H new ATOM 0 HG3 LYS A 2 2.780 3.464 -0.585 1.00 4.03 H new ATOM 0 HD2 LYS A 2 4.978 2.840 0.671 1.00 2.05 H new ATOM 0 HD3 LYS A 2 5.050 4.533 1.116 1.00 2.05 H new ATOM 0 HE2 LYS A 2 3.903 3.531 2.917 1.00 21.12 H new ATOM 0 HE3 LYS A 2 2.624 4.258 1.964 1.00 21.12 H new ATOM 0 HZ1 LYS A 2 1.727 2.224 2.118 1.00 25.42 H new ATOM 0 HZ2 LYS A 2 2.777 1.827 0.844 1.00 25.42 H new ATOM 0 HZ3 LYS A 2 3.207 1.458 2.444 1.00 25.42 H new ATOM 40 N PHE A 3 4.903 1.801 -4.680 1.00 3.53 N ATOM 41 CA PHE A 3 5.794 1.586 -5.814 1.00 22.43 C ATOM 42 C PHE A 3 5.788 2.792 -6.747 1.00 45.54 C ATOM 43 O PHE A 3 4.979 3.707 -6.594 1.00 1.44 O ATOM 44 CB PHE A 3 5.380 0.329 -6.583 1.00 51.50 C ATOM 45 CG PHE A 3 5.928 -0.940 -5.997 1.00 61.32 C ATOM 46 CD1 PHE A 3 5.712 -1.254 -4.665 1.00 72.32 C ATOM 47 CD2 PHE A 3 6.660 -1.820 -6.779 1.00 3.34 C ATOM 48 CE1 PHE A 3 6.215 -2.422 -4.123 1.00 75.21 C ATOM 49 CE2 PHE A 3 7.165 -2.989 -6.242 1.00 61.12 C ATOM 50 CZ PHE A 3 6.943 -3.290 -4.913 1.00 20.15 C ATOM 0 H PHE A 3 4.058 1.231 -4.694 1.00 3.53 H new ATOM 0 HA PHE A 3 6.805 1.452 -5.430 1.00 22.43 H new ATOM 0 HB2 PHE A 3 4.292 0.269 -6.606 1.00 51.50 H new ATOM 0 HB3 PHE A 3 5.716 0.418 -7.616 1.00 51.50 H new ATOM 0 HD1 PHE A 3 5.144 -0.578 -4.043 1.00 72.32 H new ATOM 0 HD2 PHE A 3 6.838 -1.590 -7.819 1.00 3.34 H new ATOM 0 HE1 PHE A 3 6.039 -2.655 -3.083 1.00 75.21 H new ATOM 0 HE2 PHE A 3 7.733 -3.667 -6.862 1.00 61.12 H new ATOM 0 HZ PHE A 3 7.338 -4.203 -4.492 1.00 20.15 H new ATOM 60 N LYS A 4 6.698 2.788 -7.716 1.00 70.20 N ATOM 61 CA LYS A 4 6.799 3.880 -8.676 1.00 43.33 C ATOM 62 C LYS A 4 6.489 3.394 -10.088 1.00 42.14 C ATOM 63 O LYS A 4 6.003 4.155 -10.925 1.00 0.40 O ATOM 64 CB LYS A 4 8.200 4.496 -8.633 1.00 72.05 C ATOM 65 CG LYS A 4 8.697 4.780 -7.227 1.00 34.05 C ATOM 66 CD LYS A 4 9.579 3.656 -6.709 1.00 41.34 C ATOM 67 CE LYS A 4 9.554 3.582 -5.190 1.00 71.14 C ATOM 68 NZ LYS A 4 10.846 3.088 -4.638 1.00 13.52 N ATOM 0 H LYS A 4 7.376 2.039 -7.857 1.00 70.20 H new ATOM 0 HA LYS A 4 6.066 4.639 -8.403 1.00 43.33 H new ATOM 0 HB2 LYS A 4 8.899 3.822 -9.127 1.00 72.05 H new ATOM 0 HB3 LYS A 4 8.197 5.425 -9.203 1.00 72.05 H new ATOM 0 HG2 LYS A 4 9.257 5.715 -7.220 1.00 34.05 H new ATOM 0 HG3 LYS A 4 7.846 4.913 -6.559 1.00 34.05 H new ATOM 0 HD2 LYS A 4 9.243 2.707 -7.126 1.00 41.34 H new ATOM 0 HD3 LYS A 4 10.603 3.809 -7.050 1.00 41.34 H new ATOM 0 HE2 LYS A 4 9.338 4.569 -4.782 1.00 71.14 H new ATOM 0 HE3 LYS A 4 8.747 2.922 -4.872 1.00 71.14 H new ATOM 0 HZ1 LYS A 4 10.789 3.052 -3.600 1.00 13.52 H new ATOM 0 HZ2 LYS A 4 11.040 2.135 -5.008 1.00 13.52 H new ATOM 0 HZ3 LYS A 4 11.613 3.731 -4.920 1.00 13.52 H new ATOM 82 N PHE A 5 6.772 2.122 -10.347 1.00 22.44 N ATOM 83 CA PHE A 5 6.523 1.534 -11.658 1.00 32.24 C ATOM 84 C PHE A 5 5.112 0.958 -11.736 1.00 71.10 C ATOM 85 O PHE A 5 4.480 0.978 -12.791 1.00 54.20 O ATOM 86 CB PHE A 5 7.550 0.439 -11.953 1.00 31.21 C ATOM 87 CG PHE A 5 8.964 0.942 -12.005 1.00 22.23 C ATOM 88 CD1 PHE A 5 9.375 1.790 -13.021 1.00 22.34 C ATOM 89 CD2 PHE A 5 9.883 0.566 -11.038 1.00 11.32 C ATOM 90 CE1 PHE A 5 10.676 2.255 -13.071 1.00 71.31 C ATOM 91 CE2 PHE A 5 11.185 1.028 -11.083 1.00 14.51 C ATOM 92 CZ PHE A 5 11.582 1.873 -12.101 1.00 70.44 C ATOM 0 H PHE A 5 7.174 1.478 -9.666 1.00 22.44 H new ATOM 0 HA PHE A 5 6.617 2.321 -12.406 1.00 32.24 H new ATOM 0 HB2 PHE A 5 7.476 -0.334 -11.188 1.00 31.21 H new ATOM 0 HB3 PHE A 5 7.305 -0.031 -12.905 1.00 31.21 H new ATOM 0 HD1 PHE A 5 8.671 2.091 -13.783 1.00 22.34 H new ATOM 0 HD2 PHE A 5 9.578 -0.095 -10.240 1.00 11.32 H new ATOM 0 HE1 PHE A 5 10.984 2.916 -13.868 1.00 71.31 H new ATOM 0 HE2 PHE A 5 11.891 0.729 -10.323 1.00 14.51 H new ATOM 0 HZ PHE A 5 12.599 2.234 -12.138 1.00 70.44 H new ATOM 102 N ASN A 6 4.626 0.444 -10.611 1.00 14.12 N ATOM 103 CA ASN A 6 3.290 -0.139 -10.551 1.00 42.04 C ATOM 104 C ASN A 6 2.247 0.834 -11.093 1.00 62.00 C ATOM 105 O ASN A 6 2.474 2.041 -11.179 1.00 52.04 O ATOM 106 CB ASN A 6 2.944 -0.526 -9.112 1.00 72.43 C ATOM 107 CG ASN A 6 3.147 -2.006 -8.847 1.00 5.52 C ATOM 108 OD1 ASN A 6 2.198 -2.731 -8.552 1.00 33.20 O ATOM 109 ND2 ASN A 6 4.391 -2.459 -8.950 1.00 62.23 N ATOM 0 H ASN A 6 5.137 0.419 -9.729 1.00 14.12 H new ATOM 0 HA ASN A 6 3.283 -1.034 -11.172 1.00 42.04 H new ATOM 0 HB2 ASN A 6 3.562 0.052 -8.425 1.00 72.43 H new ATOM 0 HB3 ASN A 6 1.907 -0.262 -8.907 1.00 72.43 H new ATOM 0 HD21 ASN A 6 4.590 -3.445 -8.782 1.00 62.23 H new ATOM 0 HD22 ASN A 6 5.147 -1.821 -9.197 1.00 62.23 H new ATOM 116 N PRO A 7 1.076 0.298 -11.467 1.00 13.05 N ATOM 117 CA PRO A 7 -0.026 1.101 -12.005 1.00 72.10 C ATOM 118 C PRO A 7 -0.662 1.997 -10.947 1.00 65.23 C ATOM 119 O PRO A 7 -1.125 3.098 -11.247 1.00 61.33 O ATOM 120 CB PRO A 7 -1.029 0.049 -12.487 1.00 44.33 C ATOM 121 CG PRO A 7 -0.743 -1.155 -11.657 1.00 53.54 C ATOM 122 CD PRO A 7 0.736 -1.133 -11.391 1.00 45.13 C ATOM 0 HA PRO A 7 0.310 1.781 -12.788 1.00 72.10 H new ATOM 0 HB2 PRO A 7 -2.056 0.389 -12.351 1.00 44.33 H new ATOM 0 HB3 PRO A 7 -0.901 -0.163 -13.549 1.00 44.33 H new ATOM 0 HG2 PRO A 7 -1.307 -1.129 -10.725 1.00 53.54 H new ATOM 0 HG3 PRO A 7 -1.032 -2.067 -12.180 1.00 53.54 H new ATOM 0 HD2 PRO A 7 0.974 -1.551 -10.413 1.00 45.13 H new ATOM 0 HD3 PRO A 7 1.286 -1.716 -12.130 1.00 45.13 H new ATOM 130 N THR A 8 -0.680 1.519 -9.707 1.00 30.22 N ATOM 131 CA THR A 8 -1.259 2.276 -8.604 1.00 51.15 C ATOM 132 C THR A 8 -0.566 3.624 -8.439 1.00 61.32 C ATOM 133 O THR A 8 -1.110 4.542 -7.827 1.00 71.23 O ATOM 134 CB THR A 8 -1.166 1.498 -7.278 1.00 74.14 C ATOM 135 OG1 THR A 8 -2.059 2.066 -6.314 1.00 32.24 O ATOM 136 CG2 THR A 8 0.255 1.520 -6.736 1.00 72.23 C ATOM 0 H THR A 8 -0.300 0.611 -9.441 1.00 30.22 H new ATOM 0 HA THR A 8 -2.309 2.437 -8.849 1.00 51.15 H new ATOM 0 HB THR A 8 -1.449 0.463 -7.469 1.00 74.14 H new ATOM 0 HG1 THR A 8 -1.995 1.565 -5.474 1.00 32.24 H new ATOM 0 HG21 THR A 8 0.296 0.964 -5.799 1.00 72.23 H new ATOM 0 HG22 THR A 8 0.928 1.060 -7.460 1.00 72.23 H new ATOM 0 HG23 THR A 8 0.561 2.551 -6.560 1.00 72.23 H new ATOM 144 N GLY A 9 0.639 3.736 -8.990 1.00 22.21 N ATOM 145 CA GLY A 9 1.387 4.976 -8.892 1.00 72.25 C ATOM 146 C GLY A 9 0.577 6.177 -9.338 1.00 43.42 C ATOM 147 O GLY A 9 0.630 7.238 -8.714 1.00 70.12 O ATOM 0 H GLY A 9 1.110 2.990 -9.502 1.00 22.21 H new ATOM 0 HA2 GLY A 9 1.710 5.122 -7.861 1.00 72.25 H new ATOM 0 HA3 GLY A 9 2.288 4.903 -9.501 1.00 72.25 H new ATOM 151 N THR A 10 -0.174 6.014 -10.423 1.00 22.21 N ATOM 152 CA THR A 10 -0.995 7.094 -10.954 1.00 15.14 C ATOM 153 C THR A 10 -2.245 7.302 -10.105 1.00 42.43 C ATOM 154 O THR A 10 -2.543 8.422 -9.688 1.00 74.21 O ATOM 155 CB THR A 10 -1.417 6.816 -12.409 1.00 14.32 C ATOM 156 OG1 THR A 10 -0.259 6.591 -13.220 1.00 72.50 O ATOM 157 CG2 THR A 10 -2.218 7.981 -12.972 1.00 30.21 C ATOM 0 H THR A 10 -0.230 5.143 -10.951 1.00 22.21 H new ATOM 0 HA THR A 10 -0.386 7.997 -10.927 1.00 15.14 H new ATOM 0 HB THR A 10 -2.045 5.925 -12.418 1.00 14.32 H new ATOM 0 HG1 THR A 10 -0.536 6.413 -14.143 1.00 72.50 H new ATOM 0 HG21 THR A 10 -2.505 7.762 -14.000 1.00 30.21 H new ATOM 0 HG22 THR A 10 -3.114 8.132 -12.370 1.00 30.21 H new ATOM 0 HG23 THR A 10 -1.610 8.885 -12.950 1.00 30.21 H new ATOM 165 N ILE A 11 -2.971 6.218 -9.853 1.00 45.42 N ATOM 166 CA ILE A 11 -4.187 6.283 -9.053 1.00 2.25 C ATOM 167 C ILE A 11 -3.919 6.931 -7.698 1.00 74.40 C ATOM 168 O ILE A 11 -4.571 7.906 -7.324 1.00 74.33 O ATOM 169 CB ILE A 11 -4.790 4.884 -8.830 1.00 25.51 C ATOM 170 CG1 ILE A 11 -5.151 4.241 -10.171 1.00 31.14 C ATOM 171 CG2 ILE A 11 -6.014 4.971 -7.931 1.00 22.11 C ATOM 172 CD1 ILE A 11 -4.159 3.193 -10.626 1.00 12.44 C ATOM 0 H ILE A 11 -2.738 5.284 -10.191 1.00 45.42 H new ATOM 0 HA ILE A 11 -4.899 6.892 -9.610 1.00 2.25 H new ATOM 0 HB ILE A 11 -4.046 4.258 -8.337 1.00 25.51 H new ATOM 0 HG12 ILE A 11 -6.138 3.785 -10.092 1.00 31.14 H new ATOM 0 HG13 ILE A 11 -5.219 5.019 -10.931 1.00 31.14 H new ATOM 0 HG21 ILE A 11 -6.428 3.974 -7.783 1.00 22.11 H new ATOM 0 HG22 ILE A 11 -5.728 5.392 -6.967 1.00 22.11 H new ATOM 0 HG23 ILE A 11 -6.764 5.610 -8.398 1.00 22.11 H new ATOM 0 HD11 ILE A 11 -4.479 2.780 -11.583 1.00 12.44 H new ATOM 0 HD12 ILE A 11 -3.175 3.648 -10.738 1.00 12.44 H new ATOM 0 HD13 ILE A 11 -4.108 2.395 -9.886 1.00 12.44 H new ATOM 184 N VAL A 12 -2.954 6.383 -6.966 1.00 74.54 N ATOM 185 CA VAL A 12 -2.598 6.908 -5.654 1.00 2.10 C ATOM 186 C VAL A 12 -2.282 8.398 -5.726 1.00 23.21 C ATOM 187 O VAL A 12 -2.509 9.139 -4.770 1.00 1.15 O ATOM 188 CB VAL A 12 -1.385 6.165 -5.062 1.00 51.25 C ATOM 189 CG1 VAL A 12 -0.954 6.805 -3.751 1.00 75.33 C ATOM 190 CG2 VAL A 12 -1.708 4.692 -4.866 1.00 24.42 C ATOM 0 H VAL A 12 -2.405 5.575 -7.260 1.00 74.54 H new ATOM 0 HA VAL A 12 -3.461 6.753 -5.006 1.00 2.10 H new ATOM 0 HB VAL A 12 -0.555 6.241 -5.765 1.00 51.25 H new ATOM 0 HG11 VAL A 12 -0.096 6.267 -3.348 1.00 75.33 H new ATOM 0 HG12 VAL A 12 -0.680 7.845 -3.927 1.00 75.33 H new ATOM 0 HG13 VAL A 12 -1.777 6.762 -3.037 1.00 75.33 H new ATOM 0 HG21 VAL A 12 -0.841 4.182 -4.447 1.00 24.42 H new ATOM 0 HG22 VAL A 12 -2.552 4.592 -4.184 1.00 24.42 H new ATOM 0 HG23 VAL A 12 -1.963 4.245 -5.827 1.00 24.42 H new ATOM 200 N LYS A 13 -1.756 8.831 -6.867 1.00 13.02 N ATOM 201 CA LYS A 13 -1.410 10.233 -7.066 1.00 41.24 C ATOM 202 C LYS A 13 -2.658 11.070 -7.332 1.00 24.54 C ATOM 203 O LYS A 13 -2.737 12.231 -6.930 1.00 24.32 O ATOM 204 CB LYS A 13 -0.429 10.377 -8.233 1.00 34.44 C ATOM 205 CG LYS A 13 -1.009 11.113 -9.428 1.00 12.44 C ATOM 206 CD LYS A 13 0.000 11.223 -10.558 1.00 73.35 C ATOM 207 CE LYS A 13 0.505 12.648 -10.719 1.00 55.43 C ATOM 208 NZ LYS A 13 1.503 13.005 -9.673 1.00 60.44 N ATOM 0 H LYS A 13 -1.560 8.231 -7.668 1.00 13.02 H new ATOM 0 HA LYS A 13 -0.937 10.597 -6.154 1.00 41.24 H new ATOM 0 HB2 LYS A 13 0.459 10.906 -7.887 1.00 34.44 H new ATOM 0 HB3 LYS A 13 -0.106 9.385 -8.550 1.00 34.44 H new ATOM 0 HG2 LYS A 13 -1.898 10.590 -9.782 1.00 12.44 H new ATOM 0 HG3 LYS A 13 -1.326 12.110 -9.123 1.00 12.44 H new ATOM 0 HD2 LYS A 13 0.841 10.558 -10.362 1.00 73.35 H new ATOM 0 HD3 LYS A 13 -0.458 10.891 -11.490 1.00 73.35 H new ATOM 0 HE2 LYS A 13 0.955 12.764 -11.705 1.00 55.43 H new ATOM 0 HE3 LYS A 13 -0.336 13.339 -10.669 1.00 55.43 H new ATOM 0 HZ1 LYS A 13 1.823 13.984 -9.818 1.00 60.44 H new ATOM 0 HZ2 LYS A 13 1.067 12.919 -8.733 1.00 60.44 H new ATOM 0 HZ3 LYS A 13 2.318 12.362 -9.737 1.00 60.44 H new ATOM 222 N LYS A 14 -3.632 10.472 -8.009 1.00 63.05 N ATOM 223 CA LYS A 14 -4.878 11.160 -8.326 1.00 44.04 C ATOM 224 C LYS A 14 -5.791 11.221 -7.106 1.00 72.44 C ATOM 225 O LYS A 14 -6.315 12.281 -6.763 1.00 33.04 O ATOM 226 CB LYS A 14 -5.595 10.454 -9.479 1.00 41.44 C ATOM 227 CG LYS A 14 -4.836 10.511 -10.794 1.00 2.33 C ATOM 228 CD LYS A 14 -4.507 11.942 -11.187 1.00 35.14 C ATOM 229 CE LYS A 14 -3.842 12.006 -12.553 1.00 31.02 C ATOM 230 NZ LYS A 14 -3.052 13.256 -12.727 1.00 0.21 N ATOM 0 H LYS A 14 -3.583 9.512 -8.349 1.00 63.05 H new ATOM 0 HA LYS A 14 -4.635 12.179 -8.627 1.00 44.04 H new ATOM 0 HB2 LYS A 14 -5.759 9.411 -9.209 1.00 41.44 H new ATOM 0 HB3 LYS A 14 -6.577 10.906 -9.616 1.00 41.44 H new ATOM 0 HG2 LYS A 14 -3.914 9.935 -10.708 1.00 2.33 H new ATOM 0 HG3 LYS A 14 -5.431 10.045 -11.579 1.00 2.33 H new ATOM 0 HD2 LYS A 14 -5.420 12.537 -11.198 1.00 35.14 H new ATOM 0 HD3 LYS A 14 -3.848 12.383 -10.439 1.00 35.14 H new ATOM 0 HE2 LYS A 14 -3.189 11.143 -12.680 1.00 31.02 H new ATOM 0 HE3 LYS A 14 -4.603 11.946 -13.331 1.00 31.02 H new ATOM 0 HZ1 LYS A 14 -2.615 13.262 -13.671 1.00 0.21 H new ATOM 0 HZ2 LYS A 14 -3.680 14.080 -12.631 1.00 0.21 H new ATOM 0 HZ3 LYS A 14 -2.309 13.301 -12.001 1.00 0.21 H new ATOM 244 N LEU A 15 -5.977 10.078 -6.455 1.00 20.11 N ATOM 245 CA LEU A 15 -6.826 10.001 -5.271 1.00 54.44 C ATOM 246 C LEU A 15 -6.355 10.978 -4.198 1.00 63.45 C ATOM 247 O LEU A 15 -7.158 11.511 -3.432 1.00 44.21 O ATOM 248 CB LEU A 15 -6.831 8.577 -4.714 1.00 73.22 C ATOM 249 CG LEU A 15 -7.823 7.608 -5.358 1.00 73.43 C ATOM 250 CD1 LEU A 15 -9.221 7.823 -4.798 1.00 44.31 C ATOM 251 CD2 LEU A 15 -7.822 7.771 -6.871 1.00 73.43 C ATOM 0 H LEU A 15 -5.551 9.192 -6.727 1.00 20.11 H new ATOM 0 HA LEU A 15 -7.840 10.273 -5.564 1.00 54.44 H new ATOM 0 HB2 LEU A 15 -5.828 8.163 -4.821 1.00 73.22 H new ATOM 0 HB3 LEU A 15 -7.044 8.627 -3.646 1.00 73.22 H new ATOM 0 HG LEU A 15 -7.512 6.590 -5.122 1.00 73.43 H new ATOM 0 HD11 LEU A 15 -9.913 7.124 -5.268 1.00 44.31 H new ATOM 0 HD12 LEU A 15 -9.211 7.655 -3.721 1.00 44.31 H new ATOM 0 HD13 LEU A 15 -9.542 8.844 -5.003 1.00 44.31 H new ATOM 0 HD21 LEU A 15 -8.534 7.073 -7.313 1.00 73.43 H new ATOM 0 HD22 LEU A 15 -8.107 8.791 -7.127 1.00 73.43 H new ATOM 0 HD23 LEU A 15 -6.824 7.565 -7.258 1.00 73.43 H new ATOM 263 N THR A 16 -5.046 11.209 -4.150 1.00 54.01 N ATOM 264 CA THR A 16 -4.467 12.122 -3.172 1.00 73.34 C ATOM 265 C THR A 16 -4.747 13.574 -3.543 1.00 32.34 C ATOM 266 O THR A 16 -4.841 14.438 -2.672 1.00 11.04 O ATOM 267 CB THR A 16 -2.945 11.920 -3.048 1.00 34.31 C ATOM 268 OG1 THR A 16 -2.662 10.582 -2.621 1.00 41.53 O ATOM 269 CG2 THR A 16 -2.347 12.910 -2.060 1.00 51.02 C ATOM 0 H THR A 16 -4.367 10.776 -4.777 1.00 54.01 H new ATOM 0 HA THR A 16 -4.935 11.898 -2.214 1.00 73.34 H new ATOM 0 HB THR A 16 -2.496 12.091 -4.027 1.00 34.31 H new ATOM 0 HG1 THR A 16 -2.393 10.042 -3.393 1.00 41.53 H new ATOM 0 HG21 THR A 16 -1.271 12.748 -1.989 1.00 51.02 H new ATOM 0 HG22 THR A 16 -2.539 13.927 -2.402 1.00 51.02 H new ATOM 0 HG23 THR A 16 -2.801 12.765 -1.080 1.00 51.02 H new ATOM 277 N GLN A 17 -4.880 13.834 -4.839 1.00 41.01 N ATOM 278 CA GLN A 17 -5.149 15.183 -5.323 1.00 73.23 C ATOM 279 C GLN A 17 -6.394 15.761 -4.659 1.00 10.34 C ATOM 280 O GLN A 17 -6.539 16.978 -4.542 1.00 3.43 O ATOM 281 CB GLN A 17 -5.324 15.176 -6.843 1.00 13.41 C ATOM 282 CG GLN A 17 -4.785 16.425 -7.523 1.00 33.33 C ATOM 283 CD GLN A 17 -5.375 16.639 -8.903 1.00 31.43 C ATOM 284 OE1 GLN A 17 -6.593 16.608 -9.082 1.00 30.25 O ATOM 285 NE2 GLN A 17 -4.512 16.857 -9.888 1.00 54.42 N ATOM 0 H GLN A 17 -4.806 13.129 -5.573 1.00 41.01 H new ATOM 0 HA GLN A 17 -4.297 15.812 -5.065 1.00 73.23 H new ATOM 0 HB2 GLN A 17 -4.819 14.302 -7.255 1.00 13.41 H new ATOM 0 HB3 GLN A 17 -6.383 15.073 -7.078 1.00 13.41 H new ATOM 0 HG2 GLN A 17 -5.000 17.294 -6.901 1.00 33.33 H new ATOM 0 HG3 GLN A 17 -3.700 16.351 -7.603 1.00 33.33 H new ATOM 0 HE21 GLN A 17 -3.511 16.874 -9.694 1.00 54.42 H new ATOM 0 HE22 GLN A 17 -4.850 17.007 -10.838 1.00 54.42 H new ATOM 294 N TYR A 18 -7.290 14.882 -4.225 1.00 71.43 N ATOM 295 CA TYR A 18 -8.524 15.305 -3.575 1.00 13.22 C ATOM 296 C TYR A 18 -8.374 15.288 -2.057 1.00 24.23 C ATOM 297 O TYR A 18 -9.035 16.046 -1.348 1.00 72.23 O ATOM 298 CB TYR A 18 -9.683 14.399 -3.994 1.00 13.12 C ATOM 299 CG TYR A 18 -9.960 14.419 -5.480 1.00 74.21 C ATOM 300 CD1 TYR A 18 -9.127 13.753 -6.371 1.00 1.23 C ATOM 301 CD2 TYR A 18 -11.055 15.103 -5.994 1.00 3.31 C ATOM 302 CE1 TYR A 18 -9.376 13.769 -7.730 1.00 24.14 C ATOM 303 CE2 TYR A 18 -11.312 15.123 -7.351 1.00 0.10 C ATOM 304 CZ TYR A 18 -10.470 14.455 -8.215 1.00 25.33 C ATOM 305 OH TYR A 18 -10.722 14.473 -9.567 1.00 44.24 O ATOM 0 H TYR A 18 -7.184 13.871 -4.312 1.00 71.43 H new ATOM 0 HA TYR A 18 -8.738 16.326 -3.890 1.00 13.22 H new ATOM 0 HB2 TYR A 18 -9.463 13.376 -3.688 1.00 13.12 H new ATOM 0 HB3 TYR A 18 -10.583 14.705 -3.461 1.00 13.12 H new ATOM 0 HD1 TYR A 18 -8.270 13.214 -5.995 1.00 1.23 H new ATOM 0 HD2 TYR A 18 -11.716 15.628 -5.321 1.00 3.31 H new ATOM 0 HE1 TYR A 18 -8.718 13.247 -8.409 1.00 24.14 H new ATOM 0 HE2 TYR A 18 -12.168 15.659 -7.733 1.00 0.10 H new ATOM 0 HH TYR A 18 -11.530 14.999 -9.742 1.00 44.24 H new ATOM 315 N GLU A 19 -7.498 14.417 -1.565 1.00 65.04 N ATOM 316 CA GLU A 19 -7.260 14.300 -0.131 1.00 45.35 C ATOM 317 C GLU A 19 -6.465 15.495 0.387 1.00 5.11 C ATOM 318 O GLU A 19 -6.704 15.980 1.493 1.00 10.32 O ATOM 319 CB GLU A 19 -6.512 13.002 0.180 1.00 43.21 C ATOM 320 CG GLU A 19 -7.270 11.750 -0.228 1.00 2.22 C ATOM 321 CD GLU A 19 -8.421 11.435 0.707 1.00 55.11 C ATOM 322 OE1 GLU A 19 -9.582 11.452 0.245 1.00 64.14 O ATOM 323 OE2 GLU A 19 -8.163 11.172 1.900 1.00 52.31 O ATOM 0 H GLU A 19 -6.942 13.783 -2.138 1.00 65.04 H new ATOM 0 HA GLU A 19 -8.227 14.283 0.372 1.00 45.35 H new ATOM 0 HB2 GLU A 19 -5.549 13.016 -0.331 1.00 43.21 H new ATOM 0 HB3 GLU A 19 -6.305 12.959 1.249 1.00 43.21 H new ATOM 0 HG2 GLU A 19 -7.653 11.876 -1.241 1.00 2.22 H new ATOM 0 HG3 GLU A 19 -6.583 10.904 -0.250 1.00 2.22 H new ATOM 330 N ILE A 20 -5.518 15.963 -0.419 1.00 51.44 N ATOM 331 CA ILE A 20 -4.688 17.101 -0.043 1.00 13.03 C ATOM 332 C ILE A 20 -5.545 18.297 0.360 1.00 23.43 C ATOM 333 O ILE A 20 -5.159 19.088 1.220 1.00 21.45 O ATOM 334 CB ILE A 20 -3.751 17.519 -1.191 1.00 71.12 C ATOM 335 CG1 ILE A 20 -2.856 16.347 -1.600 1.00 51.32 C ATOM 336 CG2 ILE A 20 -2.909 18.717 -0.778 1.00 61.23 C ATOM 337 CD1 ILE A 20 -2.630 16.252 -3.093 1.00 4.32 C ATOM 0 H ILE A 20 -5.306 15.572 -1.337 1.00 51.44 H new ATOM 0 HA ILE A 20 -4.086 16.784 0.809 1.00 13.03 H new ATOM 0 HB ILE A 20 -4.358 17.805 -2.050 1.00 71.12 H new ATOM 0 HG12 ILE A 20 -1.892 16.445 -1.100 1.00 51.32 H new ATOM 0 HG13 ILE A 20 -3.305 15.418 -1.249 1.00 51.32 H new ATOM 0 HG21 ILE A 20 -2.252 19.001 -1.600 1.00 61.23 H new ATOM 0 HG22 ILE A 20 -3.563 19.553 -0.531 1.00 61.23 H new ATOM 0 HG23 ILE A 20 -2.308 18.456 0.093 1.00 61.23 H new ATOM 0 HD11 ILE A 20 -1.987 15.399 -3.310 1.00 4.32 H new ATOM 0 HD12 ILE A 20 -3.587 16.123 -3.598 1.00 4.32 H new ATOM 0 HD13 ILE A 20 -2.153 17.166 -3.448 1.00 4.32 H new ATOM 349 N ALA A 21 -6.710 18.421 -0.266 1.00 70.24 N ATOM 350 CA ALA A 21 -7.623 19.518 0.029 1.00 34.54 C ATOM 351 C ALA A 21 -7.882 19.628 1.528 1.00 21.43 C ATOM 352 O ALA A 21 -7.858 20.721 2.093 1.00 41.11 O ATOM 353 CB ALA A 21 -8.933 19.331 -0.722 1.00 34.43 C ATOM 0 H ALA A 21 -7.044 17.775 -0.981 1.00 70.24 H new ATOM 0 HA ALA A 21 -7.156 20.446 -0.302 1.00 34.54 H new ATOM 0 HB1 ALA A 21 -9.605 20.158 -0.492 1.00 34.43 H new ATOM 0 HB2 ALA A 21 -8.738 19.309 -1.794 1.00 34.43 H new ATOM 0 HB3 ALA A 21 -9.396 18.392 -0.418 1.00 34.43 H new ATOM 359 N TRP A 22 -8.129 18.489 2.166 1.00 13.30 N ATOM 360 CA TRP A 22 -8.393 18.459 3.600 1.00 31.22 C ATOM 361 C TRP A 22 -7.300 19.192 4.370 1.00 33.45 C ATOM 362 O TRP A 22 -7.584 19.966 5.284 1.00 13.24 O ATOM 363 CB TRP A 22 -8.498 17.013 4.090 1.00 43.43 C ATOM 364 CG TRP A 22 -8.654 16.899 5.576 1.00 52.51 C ATOM 365 CD1 TRP A 22 -7.657 16.918 6.509 1.00 40.02 C ATOM 366 CD2 TRP A 22 -9.880 16.747 6.299 1.00 13.43 C ATOM 367 NE1 TRP A 22 -8.189 16.787 7.769 1.00 74.43 N ATOM 368 CE2 TRP A 22 -9.551 16.681 7.667 1.00 13.14 C ATOM 369 CE3 TRP A 22 -11.224 16.663 5.925 1.00 60.10 C ATOM 370 CZ2 TRP A 22 -10.518 16.533 8.659 1.00 43.13 C ATOM 371 CZ3 TRP A 22 -12.182 16.516 6.910 1.00 21.30 C ATOM 372 CH2 TRP A 22 -11.825 16.453 8.264 1.00 74.23 C ATOM 0 H TRP A 22 -8.152 17.575 1.713 1.00 13.30 H new ATOM 0 HA TRP A 22 -9.341 18.966 3.781 1.00 31.22 H new ATOM 0 HB2 TRP A 22 -9.348 16.533 3.605 1.00 43.43 H new ATOM 0 HB3 TRP A 22 -7.606 16.467 3.783 1.00 43.43 H new ATOM 0 HD1 TRP A 22 -6.605 17.021 6.289 1.00 40.02 H new ATOM 0 HE1 TRP A 22 -7.656 16.771 8.639 1.00 74.43 H new ATOM 0 HE3 TRP A 22 -11.509 16.712 4.884 1.00 60.10 H new ATOM 0 HZ2 TRP A 22 -10.245 16.483 9.703 1.00 43.13 H new ATOM 0 HZ3 TRP A 22 -13.223 16.449 6.632 1.00 21.30 H new ATOM 0 HH2 TRP A 22 -12.597 16.339 9.010 1.00 74.23 H new ATOM 383 N PHE A 23 -6.050 18.943 3.996 1.00 22.50 N ATOM 384 CA PHE A 23 -4.914 19.579 4.653 1.00 61.20 C ATOM 385 C PHE A 23 -4.764 21.027 4.198 1.00 42.43 C ATOM 386 O PHE A 23 -4.282 21.879 4.945 1.00 23.32 O ATOM 387 CB PHE A 23 -3.628 18.804 4.359 1.00 62.04 C ATOM 388 CG PHE A 23 -2.379 19.602 4.600 1.00 45.35 C ATOM 389 CD1 PHE A 23 -1.708 20.200 3.544 1.00 12.05 C ATOM 390 CD2 PHE A 23 -1.874 19.755 5.881 1.00 33.41 C ATOM 391 CE1 PHE A 23 -0.559 20.936 3.763 1.00 64.33 C ATOM 392 CE2 PHE A 23 -0.725 20.489 6.105 1.00 15.45 C ATOM 393 CZ PHE A 23 -0.066 21.080 5.045 1.00 71.41 C ATOM 0 H PHE A 23 -5.798 18.305 3.241 1.00 22.50 H new ATOM 0 HA PHE A 23 -5.097 19.571 5.728 1.00 61.20 H new ATOM 0 HB2 PHE A 23 -3.603 17.909 4.980 1.00 62.04 H new ATOM 0 HB3 PHE A 23 -3.643 18.472 3.321 1.00 62.04 H new ATOM 0 HD1 PHE A 23 -2.088 20.089 2.539 1.00 12.05 H new ATOM 0 HD2 PHE A 23 -2.384 19.295 6.714 1.00 33.41 H new ATOM 0 HE1 PHE A 23 -0.047 21.398 2.932 1.00 64.33 H new ATOM 0 HE2 PHE A 23 -0.342 20.601 7.109 1.00 15.45 H new ATOM 0 HZ PHE A 23 0.833 21.653 5.218 1.00 71.41 H new ATOM 403 N LYS A 24 -5.180 21.300 2.966 1.00 42.14 N ATOM 404 CA LYS A 24 -5.093 22.645 2.408 1.00 34.34 C ATOM 405 C LYS A 24 -5.932 23.626 3.222 1.00 62.42 C ATOM 406 O LYS A 24 -5.615 24.812 3.299 1.00 23.34 O ATOM 407 CB LYS A 24 -5.559 22.646 0.951 1.00 72.13 C ATOM 408 CG LYS A 24 -5.484 24.011 0.289 1.00 14.13 C ATOM 409 CD LYS A 24 -4.144 24.227 -0.393 1.00 51.42 C ATOM 410 CE LYS A 24 -3.925 25.692 -0.739 1.00 44.20 C ATOM 411 NZ LYS A 24 -4.796 26.133 -1.863 1.00 41.32 N ATOM 0 H LYS A 24 -5.581 20.607 2.334 1.00 42.14 H new ATOM 0 HA LYS A 24 -4.051 22.962 2.450 1.00 34.34 H new ATOM 0 HB2 LYS A 24 -4.950 21.942 0.383 1.00 72.13 H new ATOM 0 HB3 LYS A 24 -6.587 22.286 0.907 1.00 72.13 H new ATOM 0 HG2 LYS A 24 -6.286 24.106 -0.444 1.00 14.13 H new ATOM 0 HG3 LYS A 24 -5.642 24.788 1.037 1.00 14.13 H new ATOM 0 HD2 LYS A 24 -3.342 23.882 0.260 1.00 51.42 H new ATOM 0 HD3 LYS A 24 -4.096 23.626 -1.301 1.00 51.42 H new ATOM 0 HE2 LYS A 24 -4.126 26.306 0.139 1.00 44.20 H new ATOM 0 HE3 LYS A 24 -2.880 25.850 -1.006 1.00 44.20 H new ATOM 0 HZ1 LYS A 24 -4.757 27.169 -1.947 1.00 41.32 H new ATOM 0 HZ2 LYS A 24 -4.465 25.701 -2.749 1.00 41.32 H new ATOM 0 HZ3 LYS A 24 -5.776 25.838 -1.679 1.00 41.32 H new ATOM 425 N ASN A 25 -7.002 23.122 3.828 1.00 72.35 N ATOM 426 CA ASN A 25 -7.886 23.954 4.636 1.00 5.11 C ATOM 427 C ASN A 25 -7.290 24.195 6.020 1.00 31.30 C ATOM 428 O ASN A 25 -7.773 25.036 6.778 1.00 4.23 O ATOM 429 CB ASN A 25 -9.261 23.297 4.768 1.00 62.33 C ATOM 430 CG ASN A 25 -10.034 23.308 3.463 1.00 13.22 C ATOM 431 OD1 ASN A 25 -10.408 24.368 2.960 1.00 72.52 O ATOM 432 ND2 ASN A 25 -10.278 22.126 2.910 1.00 60.03 N ATOM 0 H ASN A 25 -7.278 22.141 3.775 1.00 72.35 H new ATOM 0 HA ASN A 25 -7.998 24.915 4.135 1.00 5.11 H new ATOM 0 HB2 ASN A 25 -9.138 22.268 5.106 1.00 62.33 H new ATOM 0 HB3 ASN A 25 -9.837 23.817 5.533 1.00 62.33 H new ATOM 0 HD21 ASN A 25 -10.795 22.070 2.032 1.00 60.03 H new ATOM 0 HD22 ASN A 25 -9.949 21.273 3.363 1.00 60.03 H new ATOM 439 N LYS A 26 -6.238 23.450 6.343 1.00 42.41 N ATOM 440 CA LYS A 26 -5.574 23.583 7.634 1.00 23.41 C ATOM 441 C LYS A 26 -4.403 24.556 7.546 1.00 4.05 C ATOM 442 O LYS A 26 -4.075 25.238 8.518 1.00 21.33 O ATOM 443 CB LYS A 26 -5.081 22.218 8.119 1.00 22.54 C ATOM 444 CG LYS A 26 -6.103 21.107 7.950 1.00 24.44 C ATOM 445 CD LYS A 26 -7.318 21.327 8.836 1.00 42.24 C ATOM 446 CE LYS A 26 -8.304 20.175 8.726 1.00 72.35 C ATOM 447 NZ LYS A 26 -7.995 19.086 9.693 1.00 31.31 N ATOM 0 H LYS A 26 -5.827 22.748 5.728 1.00 42.41 H new ATOM 0 HA LYS A 26 -6.297 23.977 8.348 1.00 23.41 H new ATOM 0 HB2 LYS A 26 -4.175 21.953 7.573 1.00 22.54 H new ATOM 0 HB3 LYS A 26 -4.808 22.293 9.172 1.00 22.54 H new ATOM 0 HG2 LYS A 26 -6.417 21.055 6.907 1.00 24.44 H new ATOM 0 HG3 LYS A 26 -5.644 20.149 8.192 1.00 24.44 H new ATOM 0 HD2 LYS A 26 -6.999 21.436 9.872 1.00 42.24 H new ATOM 0 HD3 LYS A 26 -7.811 22.257 8.555 1.00 42.24 H new ATOM 0 HE2 LYS A 26 -9.314 20.543 8.905 1.00 72.35 H new ATOM 0 HE3 LYS A 26 -8.285 19.776 7.712 1.00 72.35 H new ATOM 0 HZ1 LYS A 26 -8.418 18.196 9.360 1.00 31.31 H new ATOM 0 HZ2 LYS A 26 -6.964 18.972 9.770 1.00 31.31 H new ATOM 0 HZ3 LYS A 26 -8.387 19.328 10.625 1.00 31.31 H new ATOM 461 N HIS A 27 -3.776 24.617 6.376 1.00 50.23 N ATOM 462 CA HIS A 27 -2.642 25.509 6.161 1.00 13.40 C ATOM 463 C HIS A 27 -2.711 26.152 4.779 1.00 63.01 C ATOM 464 O HIS A 27 -2.529 27.360 4.635 1.00 2.24 O ATOM 465 CB HIS A 27 -1.328 24.744 6.316 1.00 4.30 C ATOM 466 CG HIS A 27 -1.205 24.024 7.623 1.00 24.42 C ATOM 467 ND1 HIS A 27 -1.777 22.792 7.860 1.00 21.41 N ATOM 468 CD2 HIS A 27 -0.568 24.368 8.767 1.00 35.44 C ATOM 469 CE1 HIS A 27 -1.500 22.410 9.094 1.00 24.20 C ATOM 470 NE2 HIS A 27 -0.767 23.348 9.666 1.00 40.41 N ATOM 0 H HIS A 27 -4.034 24.059 5.562 1.00 50.23 H new ATOM 0 HA HIS A 27 -2.684 26.298 6.912 1.00 13.40 H new ATOM 0 HB2 HIS A 27 -1.239 24.023 5.504 1.00 4.30 H new ATOM 0 HB3 HIS A 27 -0.497 25.442 6.215 1.00 4.30 H new ATOM 0 HD2 HIS A 27 -0.008 25.275 8.941 1.00 35.44 H new ATOM 0 HE1 HIS A 27 -1.819 21.488 9.556 1.00 24.20 H new ATOM 0 HE2 HIS A 27 -0.407 23.320 10.620 1.00 40.41 H new ATOM 478 N GLY A 28 -2.974 25.335 3.764 1.00 62.53 N ATOM 479 CA GLY A 28 -3.060 25.841 2.407 1.00 55.24 C ATOM 480 C GLY A 28 -1.784 25.615 1.621 1.00 51.43 C ATOM 481 O GLY A 28 -1.472 26.371 0.700 1.00 4.23 O ATOM 0 H GLY A 28 -3.129 24.331 3.857 1.00 62.53 H new ATOM 0 HA2 GLY A 28 -3.890 25.355 1.894 1.00 55.24 H new ATOM 0 HA3 GLY A 28 -3.282 26.908 2.434 1.00 55.24 H new ATOM 485 N TYR A 29 -1.044 24.574 1.985 1.00 43.34 N ATOM 486 CA TYR A 29 0.208 24.254 1.310 1.00 63.44 C ATOM 487 C TYR A 29 0.207 22.810 0.817 1.00 24.32 C ATOM 488 O TYR A 29 -0.808 22.117 0.890 1.00 12.42 O ATOM 489 CB TYR A 29 1.392 24.483 2.250 1.00 24.35 C ATOM 490 CG TYR A 29 1.757 25.940 2.422 1.00 53.14 C ATOM 491 CD1 TYR A 29 2.939 26.447 1.896 1.00 0.01 C ATOM 492 CD2 TYR A 29 0.920 26.810 3.109 1.00 33.13 C ATOM 493 CE1 TYR A 29 3.277 27.778 2.050 1.00 35.24 C ATOM 494 CE2 TYR A 29 1.248 28.142 3.267 1.00 4.32 C ATOM 495 CZ TYR A 29 2.428 28.621 2.736 1.00 12.43 C ATOM 496 OH TYR A 29 2.760 29.948 2.893 1.00 75.33 O ATOM 0 H TYR A 29 -1.289 23.938 2.743 1.00 43.34 H new ATOM 0 HA TYR A 29 0.305 24.913 0.448 1.00 63.44 H new ATOM 0 HB2 TYR A 29 1.157 24.059 3.226 1.00 24.35 H new ATOM 0 HB3 TYR A 29 2.258 23.943 1.868 1.00 24.35 H new ATOM 0 HD1 TYR A 29 3.605 25.789 1.357 1.00 0.01 H new ATOM 0 HD2 TYR A 29 -0.004 26.438 3.527 1.00 33.13 H new ATOM 0 HE1 TYR A 29 4.200 28.156 1.636 1.00 35.24 H new ATOM 0 HE2 TYR A 29 0.585 28.805 3.803 1.00 4.32 H new ATOM 0 HH TYR A 29 2.055 30.404 3.399 1.00 75.33 H new ATOM 506 N TYR A 30 1.353 22.362 0.316 1.00 23.14 N ATOM 507 CA TYR A 30 1.486 21.001 -0.190 1.00 41.12 C ATOM 508 C TYR A 30 2.894 20.465 0.052 1.00 73.32 C ATOM 509 O TYR A 30 3.092 19.444 0.711 1.00 60.21 O ATOM 510 CB TYR A 30 1.161 20.957 -1.684 1.00 64.23 C ATOM 511 CG TYR A 30 0.056 21.904 -2.092 1.00 52.20 C ATOM 512 CD1 TYR A 30 -1.253 21.457 -2.230 1.00 43.41 C ATOM 513 CD2 TYR A 30 0.319 23.246 -2.340 1.00 65.51 C ATOM 514 CE1 TYR A 30 -2.266 22.319 -2.603 1.00 51.11 C ATOM 515 CE2 TYR A 30 -0.688 24.115 -2.712 1.00 62.40 C ATOM 516 CZ TYR A 30 -1.979 23.647 -2.842 1.00 63.34 C ATOM 517 OH TYR A 30 -2.985 24.509 -3.214 1.00 44.01 O ATOM 0 H TYR A 30 2.203 22.922 0.249 1.00 23.14 H new ATOM 0 HA TYR A 30 0.779 20.369 0.348 1.00 41.12 H new ATOM 0 HB2 TYR A 30 2.061 21.197 -2.250 1.00 64.23 H new ATOM 0 HB3 TYR A 30 0.875 19.941 -1.955 1.00 64.23 H new ATOM 0 HD1 TYR A 30 -1.482 20.418 -2.042 1.00 43.41 H new ATOM 0 HD2 TYR A 30 1.329 23.616 -2.240 1.00 65.51 H new ATOM 0 HE1 TYR A 30 -3.278 21.955 -2.707 1.00 51.11 H new ATOM 0 HE2 TYR A 30 -0.466 25.155 -2.900 1.00 62.40 H new ATOM 0 HH TYR A 30 -2.615 25.407 -3.343 1.00 44.01 H new ATOM 527 N PRO A 31 3.896 21.169 -0.494 1.00 2.44 N ATOM 528 CA PRO A 31 5.303 20.785 -0.350 1.00 65.14 C ATOM 529 C PRO A 31 5.814 20.975 1.074 1.00 63.32 C ATOM 530 O PRO A 31 5.032 21.183 2.001 1.00 32.51 O ATOM 531 CB PRO A 31 6.029 21.732 -1.309 1.00 62.24 C ATOM 532 CG PRO A 31 5.137 22.920 -1.416 1.00 40.00 C ATOM 533 CD PRO A 31 3.733 22.396 -1.292 1.00 0.14 C ATOM 0 HA PRO A 31 5.461 19.729 -0.570 1.00 65.14 H new ATOM 0 HB2 PRO A 31 7.011 22.008 -0.925 1.00 62.24 H new ATOM 0 HB3 PRO A 31 6.186 21.266 -2.282 1.00 62.24 H new ATOM 0 HG2 PRO A 31 5.354 23.643 -0.630 1.00 40.00 H new ATOM 0 HG3 PRO A 31 5.280 23.431 -2.368 1.00 40.00 H new ATOM 0 HD2 PRO A 31 3.079 23.113 -0.797 1.00 0.14 H new ATOM 0 HD3 PRO A 31 3.295 22.186 -2.268 1.00 0.14 H new ATOM 541 N TRP A 32 7.130 20.902 1.240 1.00 51.53 N ATOM 542 CA TRP A 32 7.745 21.067 2.552 1.00 13.11 C ATOM 543 C TRP A 32 7.905 22.544 2.897 1.00 61.42 C ATOM 544 O TRP A 32 8.466 22.889 3.936 1.00 45.53 O ATOM 545 CB TRP A 32 9.106 20.371 2.591 1.00 31.34 C ATOM 546 CG TRP A 32 10.215 21.201 2.019 1.00 13.00 C ATOM 547 CD1 TRP A 32 11.095 21.982 2.712 1.00 51.43 C ATOM 548 CD2 TRP A 32 10.560 21.334 0.636 1.00 72.42 C ATOM 549 NE1 TRP A 32 11.966 22.593 1.842 1.00 24.13 N ATOM 550 CE2 TRP A 32 11.660 22.211 0.563 1.00 32.52 C ATOM 551 CE3 TRP A 32 10.048 20.795 -0.548 1.00 2.50 C ATOM 552 CZ2 TRP A 32 12.254 22.560 -0.646 1.00 53.55 C ATOM 553 CZ3 TRP A 32 10.639 21.144 -1.748 1.00 14.02 C ATOM 554 CH2 TRP A 32 11.732 22.019 -1.790 1.00 23.11 C ATOM 0 H TRP A 32 7.791 20.730 0.483 1.00 51.53 H new ATOM 0 HA TRP A 32 7.089 20.609 3.293 1.00 13.11 H new ATOM 0 HB2 TRP A 32 9.347 20.118 3.623 1.00 31.34 H new ATOM 0 HB3 TRP A 32 9.042 19.433 2.039 1.00 31.34 H new ATOM 0 HD1 TRP A 32 11.105 22.102 3.785 1.00 51.43 H new ATOM 0 HE1 TRP A 32 12.719 23.228 2.106 1.00 24.13 H new ATOM 0 HE3 TRP A 32 9.206 20.119 -0.526 1.00 2.50 H new ATOM 0 HZ2 TRP A 32 13.097 23.234 -0.681 1.00 53.55 H new ATOM 0 HZ3 TRP A 32 10.251 20.735 -2.669 1.00 14.02 H new ATOM 0 HH2 TRP A 32 12.171 22.272 -2.744 1.00 23.11 H new ATOM 565 N GLU A 33 7.408 23.409 2.019 1.00 44.43 N ATOM 566 CA GLU A 33 7.498 24.849 2.232 1.00 43.11 C ATOM 567 C GLU A 33 6.322 25.350 3.064 1.00 15.40 C ATOM 568 O GLU A 33 5.690 26.351 2.725 1.00 52.43 O ATOM 569 CB GLU A 33 7.538 25.584 0.891 1.00 45.25 C ATOM 570 CG GLU A 33 8.510 24.977 -0.107 1.00 42.04 C ATOM 571 CD GLU A 33 8.413 25.616 -1.479 1.00 43.30 C ATOM 572 OE1 GLU A 33 9.178 26.567 -1.745 1.00 1.31 O ATOM 573 OE2 GLU A 33 7.573 25.167 -2.286 1.00 22.51 O ATOM 0 H GLU A 33 6.939 23.138 1.154 1.00 44.43 H new ATOM 0 HA GLU A 33 8.420 25.053 2.777 1.00 43.11 H new ATOM 0 HB2 GLU A 33 6.538 25.585 0.457 1.00 45.25 H new ATOM 0 HB3 GLU A 33 7.811 26.625 1.065 1.00 45.25 H new ATOM 0 HG2 GLU A 33 9.527 25.086 0.270 1.00 42.04 H new ATOM 0 HG3 GLU A 33 8.316 23.908 -0.194 1.00 42.04 H new ATOM 580 N ILE A 34 6.033 24.647 4.154 1.00 42.31 N ATOM 581 CA ILE A 34 4.933 25.021 5.035 1.00 64.34 C ATOM 582 C ILE A 34 5.428 25.863 6.206 1.00 64.34 C ATOM 583 O ILE A 34 6.421 25.540 6.859 1.00 70.13 O ATOM 584 CB ILE A 34 4.204 23.780 5.581 1.00 33.44 C ATOM 585 CG1 ILE A 34 3.685 22.917 4.429 1.00 24.21 C ATOM 586 CG2 ILE A 34 3.060 24.197 6.494 1.00 61.20 C ATOM 587 CD1 ILE A 34 3.644 21.439 4.751 1.00 1.44 C ATOM 0 H ILE A 34 6.545 23.815 4.448 1.00 42.31 H new ATOM 0 HA ILE A 34 4.236 25.609 4.438 1.00 64.34 H new ATOM 0 HB ILE A 34 4.911 23.189 6.163 1.00 33.44 H new ATOM 0 HG12 ILE A 34 2.683 23.250 4.160 1.00 24.21 H new ATOM 0 HG13 ILE A 34 4.318 23.073 3.555 1.00 24.21 H new ATOM 0 HG21 ILE A 34 2.554 23.309 6.872 1.00 61.20 H new ATOM 0 HG22 ILE A 34 3.454 24.774 7.331 1.00 61.20 H new ATOM 0 HG23 ILE A 34 2.351 24.807 5.934 1.00 61.20 H new ATOM 0 HD11 ILE A 34 3.266 20.889 3.889 1.00 1.44 H new ATOM 0 HD12 ILE A 34 4.649 21.091 4.991 1.00 1.44 H new ATOM 0 HD13 ILE A 34 2.988 21.271 5.605 1.00 1.44 H new ATOM 599 N PRO A 35 4.720 26.968 6.481 1.00 44.24 N ATOM 600 CA PRO A 35 5.068 27.879 7.576 1.00 75.42 C ATOM 601 C PRO A 35 4.817 27.259 8.946 1.00 32.23 C ATOM 602 O PRO A 35 4.523 26.068 9.055 1.00 12.31 O ATOM 603 CB PRO A 35 4.138 29.074 7.351 1.00 2.04 C ATOM 604 CG PRO A 35 2.975 28.515 6.607 1.00 10.12 C ATOM 605 CD PRO A 35 3.526 27.414 5.744 1.00 41.34 C ATOM 0 HA PRO A 35 6.127 28.138 7.571 1.00 75.42 H new ATOM 0 HB2 PRO A 35 3.827 29.517 8.297 1.00 2.04 H new ATOM 0 HB3 PRO A 35 4.633 29.859 6.779 1.00 2.04 H new ATOM 0 HG2 PRO A 35 2.220 28.132 7.294 1.00 10.12 H new ATOM 0 HG3 PRO A 35 2.494 29.283 6.001 1.00 10.12 H new ATOM 0 HD2 PRO A 35 2.807 26.605 5.617 1.00 41.34 H new ATOM 0 HD3 PRO A 35 3.780 27.774 4.747 1.00 41.34 H new ATOM 613 N ARG A 36 4.934 28.074 9.990 1.00 64.44 N ATOM 614 CA ARG A 36 4.721 27.604 11.353 1.00 0.43 C ATOM 615 C ARG A 36 3.232 27.461 11.652 1.00 14.12 C ATOM 616 O ARG A 36 2.393 28.065 10.982 1.00 0.44 O ATOM 617 CB ARG A 36 5.362 28.568 12.353 1.00 3.42 C ATOM 618 CG ARG A 36 6.806 28.914 12.026 1.00 30.43 C ATOM 619 CD ARG A 36 6.907 30.230 11.272 1.00 52.11 C ATOM 620 NE ARG A 36 7.566 31.266 12.064 1.00 75.45 N ATOM 621 CZ ARG A 36 8.878 31.313 12.266 1.00 75.31 C ATOM 622 NH1 ARG A 36 9.667 30.388 11.737 1.00 32.01 N ATOM 623 NH2 ARG A 36 9.403 32.287 12.998 1.00 35.23 N ATOM 0 H ARG A 36 5.175 29.062 9.917 1.00 64.44 H new ATOM 0 HA ARG A 36 5.190 26.625 11.451 1.00 0.43 H new ATOM 0 HB2 ARG A 36 4.776 29.486 12.386 1.00 3.42 H new ATOM 0 HB3 ARG A 36 5.320 28.127 13.349 1.00 3.42 H new ATOM 0 HG2 ARG A 36 7.384 28.977 12.948 1.00 30.43 H new ATOM 0 HG3 ARG A 36 7.246 28.116 11.428 1.00 30.43 H new ATOM 0 HD2 ARG A 36 7.460 30.075 10.346 1.00 52.11 H new ATOM 0 HD3 ARG A 36 5.908 30.566 10.995 1.00 52.11 H new ATOM 0 HE ARG A 36 6.987 31.993 12.485 1.00 75.45 H new ATOM 0 HH11 ARG A 36 9.267 29.638 11.173 1.00 32.01 H new ATOM 0 HH12 ARG A 36 10.674 30.426 11.894 1.00 32.01 H new ATOM 0 HH21 ARG A 36 8.799 33.000 13.406 1.00 35.23 H new ATOM 0 HH22 ARG A 36 10.411 32.322 13.153 1.00 35.23 H new ATOM 637 N CYS A 37 2.911 26.658 12.660 1.00 15.14 N ATOM 638 CA CYS A 37 1.522 26.434 13.047 1.00 0.23 C ATOM 639 C CYS A 37 1.077 27.453 14.091 1.00 4.42 C ATOM 640 O CYS A 37 1.755 28.454 14.324 1.00 55.14 O ATOM 641 CB CYS A 37 1.345 25.017 13.593 1.00 22.41 C ATOM 642 SG CYS A 37 -0.378 24.483 13.717 1.00 21.05 S ATOM 0 H CYS A 37 3.593 26.151 13.224 1.00 15.14 H new ATOM 0 HA CYS A 37 0.900 26.554 12.160 1.00 0.23 H new ATOM 0 HB2 CYS A 37 1.884 24.321 12.950 1.00 22.41 H new ATOM 0 HB3 CYS A 37 1.804 24.960 14.580 1.00 22.41 H new ATOM 0 HG CYS A 37 -0.424 23.272 14.186 1.00 21.05 H new TER 648 CYS A 37