USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=12 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= 0.641 (180deg=0) USER MOD Set 1.2: A 30 TYR OH : rot 165:sc= -0.184 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -116:sc= 0.101 (180deg=-1.54!) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 149:sc= -0.136 (180deg=-0.729) USER MOD Single : A 6 ASN : amide:sc= -0.284 K(o=-0.28,f=-1.7!) USER MOD Single : A 8 THR OG1 : rot 180:sc= -1.01 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 157:sc= -0.0351 (180deg=-0.234) USER MOD Single : A 14 LYS NZ :NH3+ 165:sc= -0.0195 (180deg=-0.282) 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=0.12) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=-0.002) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= -1.04 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 20:sc= 0.0365 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 5.534 -2.070 -0.735 1.00 63.23 N ATOM 2 CA MET A 1 4.520 -1.044 -0.948 1.00 32.43 C ATOM 3 C MET A 1 5.157 0.263 -1.409 1.00 74.30 C ATOM 4 O MET A 1 6.378 0.416 -1.378 1.00 31.55 O ATOM 5 CB MET A 1 3.723 -0.811 0.337 1.00 32.42 C ATOM 6 CG MET A 1 2.628 -1.841 0.569 1.00 44.34 C ATOM 7 SD MET A 1 1.004 -1.090 0.788 1.00 52.13 S ATOM 8 CE MET A 1 0.264 -2.220 1.964 1.00 25.03 C ATOM 0 H1 MET A 1 5.387 -2.849 -1.408 1.00 63.23 H new ATOM 0 H2 MET A 1 6.479 -1.660 -0.881 1.00 63.23 H new ATOM 0 H3 MET A 1 5.461 -2.434 0.236 1.00 63.23 H new ATOM 0 HA MET A 1 3.844 -1.393 -1.729 1.00 32.43 H new ATOM 0 HB2 MET A 1 4.407 -0.822 1.186 1.00 32.42 H new ATOM 0 HB3 MET A 1 3.275 0.182 0.302 1.00 32.42 H new ATOM 0 HG2 MET A 1 2.595 -2.528 -0.277 1.00 44.34 H new ATOM 0 HG3 MET A 1 2.872 -2.433 1.451 1.00 44.34 H new ATOM 0 HE1 MET A 1 -0.747 -1.889 2.200 1.00 25.03 H new ATOM 0 HE2 MET A 1 0.227 -3.221 1.533 1.00 25.03 H new ATOM 0 HE3 MET A 1 0.861 -2.239 2.875 1.00 25.03 H new ATOM 18 N LYS A 2 4.322 1.203 -1.838 1.00 12.33 N ATOM 19 CA LYS A 2 4.802 2.498 -2.305 1.00 2.31 C ATOM 20 C LYS A 2 5.813 2.328 -3.435 1.00 13.32 C ATOM 21 O LYS A 2 7.005 2.578 -3.257 1.00 42.34 O ATOM 22 CB LYS A 2 5.438 3.276 -1.151 1.00 0.25 C ATOM 23 CG LYS A 2 4.450 4.133 -0.378 1.00 4.13 C ATOM 24 CD LYS A 2 3.769 3.341 0.726 1.00 40.13 C ATOM 25 CE LYS A 2 4.452 3.554 2.068 1.00 41.01 C ATOM 26 NZ LYS A 2 3.829 2.734 3.144 1.00 41.05 N ATOM 0 H LYS A 2 3.309 1.092 -1.872 1.00 12.33 H new ATOM 0 HA LYS A 2 3.948 3.058 -2.686 1.00 2.31 H new ATOM 0 HB2 LYS A 2 5.910 2.572 -0.465 1.00 0.25 H new ATOM 0 HB3 LYS A 2 6.228 3.914 -1.546 1.00 0.25 H new ATOM 0 HG2 LYS A 2 4.969 4.989 0.054 1.00 4.13 H new ATOM 0 HG3 LYS A 2 3.698 4.528 -1.061 1.00 4.13 H new ATOM 0 HD2 LYS A 2 2.723 3.640 0.797 1.00 40.13 H new ATOM 0 HD3 LYS A 2 3.781 2.280 0.475 1.00 40.13 H new ATOM 0 HE2 LYS A 2 5.508 3.299 1.982 1.00 41.01 H new ATOM 0 HE3 LYS A 2 4.400 4.609 2.339 1.00 41.01 H new ATOM 0 HZ1 LYS A 2 4.323 2.907 4.043 1.00 41.05 H new ATOM 0 HZ2 LYS A 2 2.827 2.995 3.243 1.00 41.05 H new ATOM 0 HZ3 LYS A 2 3.901 1.726 2.898 1.00 41.05 H new ATOM 40 N PHE A 3 5.328 1.903 -4.597 1.00 2.21 N ATOM 41 CA PHE A 3 6.189 1.701 -5.756 1.00 64.41 C ATOM 42 C PHE A 3 6.132 2.903 -6.693 1.00 51.52 C ATOM 43 O PHE A 3 5.282 3.782 -6.544 1.00 23.13 O ATOM 44 CB PHE A 3 5.778 0.434 -6.509 1.00 32.54 C ATOM 45 CG PHE A 3 6.362 -0.824 -5.930 1.00 52.42 C ATOM 46 CD1 PHE A 3 7.069 -1.707 -6.730 1.00 41.40 C ATOM 47 CD2 PHE A 3 6.203 -1.122 -4.587 1.00 21.55 C ATOM 48 CE1 PHE A 3 7.608 -2.864 -6.201 1.00 22.11 C ATOM 49 CE2 PHE A 3 6.740 -2.278 -4.052 1.00 22.13 C ATOM 50 CZ PHE A 3 7.443 -3.151 -4.860 1.00 55.40 C ATOM 0 H PHE A 3 4.344 1.692 -4.761 1.00 2.21 H new ATOM 0 HA PHE A 3 7.213 1.588 -5.400 1.00 64.41 H new ATOM 0 HB2 PHE A 3 4.691 0.355 -6.506 1.00 32.54 H new ATOM 0 HB3 PHE A 3 6.088 0.523 -7.550 1.00 32.54 H new ATOM 0 HD1 PHE A 3 7.200 -1.488 -7.779 1.00 41.40 H new ATOM 0 HD2 PHE A 3 5.654 -0.444 -3.951 1.00 21.55 H new ATOM 0 HE1 PHE A 3 8.158 -3.543 -6.835 1.00 22.11 H new ATOM 0 HE2 PHE A 3 6.610 -2.499 -3.003 1.00 22.13 H new ATOM 0 HZ PHE A 3 7.862 -4.055 -4.444 1.00 55.40 H new ATOM 60 N LYS A 4 7.043 2.937 -7.660 1.00 73.41 N ATOM 61 CA LYS A 4 7.097 4.030 -8.623 1.00 64.12 C ATOM 62 C LYS A 4 6.779 3.533 -10.030 1.00 31.54 C ATOM 63 O LYS A 4 6.263 4.280 -10.861 1.00 71.30 O ATOM 64 CB LYS A 4 8.480 4.686 -8.604 1.00 21.54 C ATOM 65 CG LYS A 4 8.975 5.020 -7.207 1.00 52.21 C ATOM 66 CD LYS A 4 10.025 4.029 -6.735 1.00 62.22 C ATOM 67 CE LYS A 4 11.429 4.597 -6.872 1.00 44.05 C ATOM 68 NZ LYS A 4 11.617 5.819 -6.042 1.00 22.43 N ATOM 0 H LYS A 4 7.755 2.219 -7.797 1.00 73.41 H new ATOM 0 HA LYS A 4 6.347 4.768 -8.339 1.00 64.12 H new ATOM 0 HB2 LYS A 4 9.196 4.019 -9.084 1.00 21.54 H new ATOM 0 HB3 LYS A 4 8.448 5.600 -9.197 1.00 21.54 H new ATOM 0 HG2 LYS A 4 9.394 6.026 -7.200 1.00 52.21 H new ATOM 0 HG3 LYS A 4 8.135 5.019 -6.513 1.00 52.21 H new ATOM 0 HD2 LYS A 4 9.837 3.767 -5.694 1.00 62.22 H new ATOM 0 HD3 LYS A 4 9.945 3.109 -7.315 1.00 62.22 H new ATOM 0 HE2 LYS A 4 12.157 3.842 -6.576 1.00 44.05 H new ATOM 0 HE3 LYS A 4 11.624 4.835 -7.918 1.00 44.05 H new ATOM 0 HZ1 LYS A 4 12.608 5.879 -5.732 1.00 22.43 H new ATOM 0 HZ2 LYS A 4 11.379 6.661 -6.604 1.00 22.43 H new ATOM 0 HZ3 LYS A 4 10.996 5.772 -5.209 1.00 22.43 H new ATOM 82 N PHE A 5 7.088 2.266 -10.289 1.00 3.43 N ATOM 83 CA PHE A 5 6.834 1.669 -11.595 1.00 3.24 C ATOM 84 C PHE A 5 5.435 1.062 -11.652 1.00 45.44 C ATOM 85 O PHE A 5 4.791 1.060 -12.700 1.00 64.25 O ATOM 86 CB PHE A 5 7.881 0.596 -11.900 1.00 61.15 C ATOM 87 CG PHE A 5 9.291 1.113 -11.888 1.00 42.12 C ATOM 88 CD1 PHE A 5 9.750 1.938 -12.903 1.00 34.41 C ATOM 89 CD2 PHE A 5 10.158 0.774 -10.862 1.00 44.30 C ATOM 90 CE1 PHE A 5 11.047 2.416 -12.894 1.00 74.45 C ATOM 91 CE2 PHE A 5 11.456 1.250 -10.848 1.00 61.50 C ATOM 92 CZ PHE A 5 11.901 2.070 -11.866 1.00 42.10 C ATOM 0 H PHE A 5 7.514 1.634 -9.612 1.00 3.43 H new ATOM 0 HA PHE A 5 6.900 2.456 -12.347 1.00 3.24 H new ATOM 0 HB2 PHE A 5 7.791 -0.207 -11.168 1.00 61.15 H new ATOM 0 HB3 PHE A 5 7.670 0.162 -12.877 1.00 61.15 H new ATOM 0 HD1 PHE A 5 9.086 2.211 -13.710 1.00 34.41 H new ATOM 0 HD2 PHE A 5 9.816 0.131 -10.064 1.00 44.30 H new ATOM 0 HE1 PHE A 5 11.392 3.059 -13.690 1.00 74.45 H new ATOM 0 HE2 PHE A 5 12.122 0.981 -10.041 1.00 61.50 H new ATOM 0 HZ PHE A 5 12.916 2.440 -11.858 1.00 42.10 H new ATOM 102 N ASN A 6 4.973 0.548 -10.517 1.00 53.25 N ATOM 103 CA ASN A 6 3.651 -0.063 -10.438 1.00 52.13 C ATOM 104 C ASN A 6 2.582 0.881 -10.980 1.00 52.13 C ATOM 105 O ASN A 6 2.781 2.092 -11.082 1.00 62.32 O ATOM 106 CB ASN A 6 3.327 -0.441 -8.992 1.00 30.43 C ATOM 107 CG ASN A 6 3.588 -1.908 -8.705 1.00 52.35 C ATOM 108 OD1 ASN A 6 4.235 -2.599 -9.491 1.00 64.45 O ATOM 109 ND2 ASN A 6 3.083 -2.389 -7.575 1.00 51.33 N ATOM 0 H ASN A 6 5.494 0.542 -9.640 1.00 53.25 H new ATOM 0 HA ASN A 6 3.658 -0.965 -11.050 1.00 52.13 H new ATOM 0 HB2 ASN A 6 3.925 0.171 -8.317 1.00 30.43 H new ATOM 0 HB3 ASN A 6 2.281 -0.214 -8.786 1.00 30.43 H new ATOM 0 HD21 ASN A 6 3.225 -3.369 -7.329 1.00 51.33 H new ATOM 0 HD22 ASN A 6 2.553 -1.779 -6.953 1.00 51.33 H new ATOM 116 N PRO A 7 1.419 0.316 -11.336 1.00 73.21 N ATOM 117 CA PRO A 7 0.294 1.088 -11.872 1.00 43.55 C ATOM 118 C PRO A 7 -0.350 1.982 -10.818 1.00 50.34 C ATOM 119 O PRO A 7 -0.839 3.070 -11.126 1.00 31.02 O ATOM 120 CB PRO A 7 -0.690 0.010 -12.333 1.00 44.11 C ATOM 121 CG PRO A 7 -0.370 -1.178 -11.493 1.00 12.12 C ATOM 122 CD PRO A 7 1.111 -1.121 -11.242 1.00 23.33 C ATOM 0 HA PRO A 7 0.607 1.766 -12.666 1.00 43.55 H new ATOM 0 HB2 PRO A 7 -1.722 0.329 -12.191 1.00 44.11 H new ATOM 0 HB3 PRO A 7 -0.568 -0.210 -13.393 1.00 44.11 H new ATOM 0 HG2 PRO A 7 -0.926 -1.154 -10.556 1.00 12.12 H new ATOM 0 HG3 PRO A 7 -0.644 -2.102 -12.003 1.00 12.12 H new ATOM 0 HD2 PRO A 7 1.368 -1.524 -10.262 1.00 23.33 H new ATOM 0 HD3 PRO A 7 1.666 -1.700 -11.980 1.00 23.33 H new ATOM 130 N THR A 8 -0.347 1.517 -9.573 1.00 13.42 N ATOM 131 CA THR A 8 -0.932 2.274 -8.473 1.00 51.32 C ATOM 132 C THR A 8 -0.265 3.638 -8.328 1.00 74.53 C ATOM 133 O THR A 8 -0.823 4.551 -7.721 1.00 21.41 O ATOM 134 CB THR A 8 -0.812 1.512 -7.140 1.00 44.30 C ATOM 135 OG1 THR A 8 -1.707 2.072 -6.173 1.00 74.02 O ATOM 136 CG2 THR A 8 0.614 1.569 -6.611 1.00 54.11 C ATOM 0 H THR A 8 0.054 0.620 -9.301 1.00 13.42 H new ATOM 0 HA THR A 8 -1.987 2.412 -8.710 1.00 51.32 H new ATOM 0 HB THR A 8 -1.076 0.470 -7.318 1.00 44.30 H new ATOM 0 HG1 THR A 8 -1.626 1.581 -5.329 1.00 74.02 H new ATOM 0 HG21 THR A 8 0.675 1.024 -5.669 1.00 54.11 H new ATOM 0 HG22 THR A 8 1.290 1.116 -7.336 1.00 54.11 H new ATOM 0 HG23 THR A 8 0.900 2.608 -6.448 1.00 54.11 H new ATOM 144 N GLY A 9 0.932 3.769 -8.891 1.00 61.42 N ATOM 145 CA GLY A 9 1.655 5.025 -8.814 1.00 31.45 C ATOM 146 C GLY A 9 0.817 6.205 -9.264 1.00 33.40 C ATOM 147 O GLY A 9 0.853 7.272 -8.651 1.00 52.32 O ATOM 0 H GLY A 9 1.414 3.028 -9.399 1.00 61.42 H new ATOM 0 HA2 GLY A 9 1.985 5.188 -7.788 1.00 31.45 H new ATOM 0 HA3 GLY A 9 2.551 4.963 -9.431 1.00 31.45 H new ATOM 151 N THR A 10 0.060 6.014 -10.340 1.00 54.41 N ATOM 152 CA THR A 10 -0.789 7.072 -10.874 1.00 50.03 C ATOM 153 C THR A 10 -2.035 7.263 -10.017 1.00 20.00 C ATOM 154 O THR A 10 -2.353 8.380 -9.608 1.00 53.14 O ATOM 155 CB THR A 10 -1.218 6.771 -12.323 1.00 24.22 C ATOM 156 OG1 THR A 10 -0.062 6.559 -13.142 1.00 12.43 O ATOM 157 CG2 THR A 10 -2.046 7.913 -12.891 1.00 1.32 C ATOM 0 H THR A 10 0.018 5.137 -10.859 1.00 54.41 H new ATOM 0 HA THR A 10 -0.198 7.988 -10.860 1.00 50.03 H new ATOM 0 HB THR A 10 -1.829 5.869 -12.317 1.00 24.22 H new ATOM 0 HG1 THR A 10 -0.343 6.367 -14.061 1.00 12.43 H new ATOM 0 HG21 THR A 10 -2.337 7.677 -13.915 1.00 1.32 H new ATOM 0 HG22 THR A 10 -2.940 8.052 -12.283 1.00 1.32 H new ATOM 0 HG23 THR A 10 -1.456 8.829 -12.883 1.00 1.32 H new ATOM 165 N ILE A 11 -2.736 6.167 -9.748 1.00 23.35 N ATOM 166 CA ILE A 11 -3.946 6.214 -8.937 1.00 11.42 C ATOM 167 C ILE A 11 -3.681 6.881 -7.591 1.00 44.34 C ATOM 168 O ILE A 11 -4.349 7.847 -7.222 1.00 71.12 O ATOM 169 CB ILE A 11 -4.517 4.805 -8.694 1.00 72.24 C ATOM 170 CG1 ILE A 11 -4.878 4.141 -10.025 1.00 52.31 C ATOM 171 CG2 ILE A 11 -5.734 4.876 -7.784 1.00 74.34 C ATOM 172 CD1 ILE A 11 -3.869 3.110 -10.479 1.00 74.41 C ATOM 0 H ILE A 11 -2.487 5.235 -10.080 1.00 23.35 H new ATOM 0 HA ILE A 11 -4.675 6.802 -9.494 1.00 11.42 H new ATOM 0 HB ILE A 11 -3.755 4.200 -8.202 1.00 72.24 H new ATOM 0 HG12 ILE A 11 -5.854 3.665 -9.931 1.00 52.31 H new ATOM 0 HG13 ILE A 11 -4.970 4.910 -10.792 1.00 52.31 H new ATOM 0 HG21 ILE A 11 -6.126 3.872 -7.622 1.00 74.34 H new ATOM 0 HG22 ILE A 11 -5.448 5.313 -6.827 1.00 74.34 H new ATOM 0 HG23 ILE A 11 -6.501 5.494 -8.250 1.00 74.34 H new ATOM 0 HD11 ILE A 11 -4.189 2.681 -11.428 1.00 74.41 H new ATOM 0 HD12 ILE A 11 -2.896 3.584 -10.605 1.00 74.41 H new ATOM 0 HD13 ILE A 11 -3.794 2.321 -9.731 1.00 74.41 H new ATOM 184 N VAL A 12 -2.699 6.361 -6.862 1.00 65.44 N ATOM 185 CA VAL A 12 -2.342 6.907 -5.559 1.00 3.04 C ATOM 186 C VAL A 12 -2.057 8.402 -5.649 1.00 10.14 C ATOM 187 O VAL A 12 -2.291 9.148 -4.698 1.00 3.52 O ATOM 188 CB VAL A 12 -1.109 6.195 -4.970 1.00 51.40 C ATOM 189 CG1 VAL A 12 -0.680 6.858 -3.670 1.00 1.11 C ATOM 190 CG2 VAL A 12 -1.400 4.718 -4.754 1.00 61.13 C ATOM 0 H VAL A 12 -2.136 5.561 -7.152 1.00 65.44 H new ATOM 0 HA VAL A 12 -3.196 6.742 -4.902 1.00 3.04 H new ATOM 0 HB VAL A 12 -0.288 6.280 -5.681 1.00 51.40 H new ATOM 0 HG11 VAL A 12 0.192 6.342 -3.269 1.00 1.11 H new ATOM 0 HG12 VAL A 12 -0.429 7.902 -3.859 1.00 1.11 H new ATOM 0 HG13 VAL A 12 -1.496 6.807 -2.949 1.00 1.11 H new ATOM 0 HG21 VAL A 12 -0.518 4.231 -4.338 1.00 61.13 H new ATOM 0 HG22 VAL A 12 -2.236 4.609 -4.063 1.00 61.13 H new ATOM 0 HG23 VAL A 12 -1.655 4.254 -5.707 1.00 61.13 H new ATOM 200 N LYS A 13 -1.551 8.834 -6.799 1.00 0.13 N ATOM 201 CA LYS A 13 -1.235 10.241 -7.016 1.00 32.03 C ATOM 202 C LYS A 13 -2.502 11.049 -7.278 1.00 32.20 C ATOM 203 O LYS A 13 -2.601 12.212 -6.887 1.00 55.10 O ATOM 204 CB LYS A 13 -0.268 10.392 -8.192 1.00 55.34 C ATOM 205 CG LYS A 13 -0.874 11.106 -9.389 1.00 23.40 C ATOM 206 CD LYS A 13 0.123 11.225 -10.530 1.00 31.31 C ATOM 207 CE LYS A 13 0.175 12.642 -11.078 1.00 43.35 C ATOM 208 NZ LYS A 13 0.714 13.605 -10.078 1.00 64.31 N ATOM 0 H LYS A 13 -1.351 8.229 -7.596 1.00 0.13 H new ATOM 0 HA LYS A 13 -0.761 10.625 -6.113 1.00 32.03 H new ATOM 0 HB2 LYS A 13 0.613 10.941 -7.859 1.00 55.34 H new ATOM 0 HB3 LYS A 13 0.071 9.404 -8.502 1.00 55.34 H new ATOM 0 HG2 LYS A 13 -1.756 10.563 -9.730 1.00 23.40 H new ATOM 0 HG3 LYS A 13 -1.207 12.100 -9.091 1.00 23.40 H new ATOM 0 HD2 LYS A 13 1.113 10.932 -10.181 1.00 31.31 H new ATOM 0 HD3 LYS A 13 -0.151 10.535 -11.328 1.00 31.31 H new ATOM 0 HE2 LYS A 13 0.797 12.662 -11.973 1.00 43.35 H new ATOM 0 HE3 LYS A 13 -0.826 12.952 -11.378 1.00 43.35 H new ATOM 0 HZ1 LYS A 13 1.096 14.438 -10.569 1.00 64.31 H new ATOM 0 HZ2 LYS A 13 -0.048 13.901 -9.436 1.00 64.31 H new ATOM 0 HZ3 LYS A 13 1.471 13.149 -9.530 1.00 64.31 H new ATOM 222 N LYS A 14 -3.470 10.425 -7.941 1.00 22.40 N ATOM 223 CA LYS A 14 -4.732 11.084 -8.253 1.00 73.34 C ATOM 224 C LYS A 14 -5.636 11.138 -7.026 1.00 33.41 C ATOM 225 O LYS A 14 -6.179 12.190 -6.687 1.00 43.45 O ATOM 226 CB LYS A 14 -5.445 10.352 -9.393 1.00 20.00 C ATOM 227 CG LYS A 14 -4.698 10.411 -10.714 1.00 73.44 C ATOM 228 CD LYS A 14 -4.403 11.843 -11.125 1.00 4.42 C ATOM 229 CE LYS A 14 -3.749 11.907 -12.497 1.00 31.33 C ATOM 230 NZ LYS A 14 -4.659 11.414 -13.568 1.00 11.42 N ATOM 0 H LYS A 14 -3.404 9.463 -8.273 1.00 22.40 H new ATOM 0 HA LYS A 14 -4.512 12.105 -8.566 1.00 73.34 H new ATOM 0 HB2 LYS A 14 -5.586 9.309 -9.111 1.00 20.00 H new ATOM 0 HB3 LYS A 14 -6.437 10.783 -9.526 1.00 20.00 H new ATOM 0 HG2 LYS A 14 -3.764 9.856 -10.630 1.00 73.44 H new ATOM 0 HG3 LYS A 14 -5.289 9.924 -11.489 1.00 73.44 H new ATOM 0 HD2 LYS A 14 -5.329 12.418 -11.135 1.00 4.42 H new ATOM 0 HD3 LYS A 14 -3.748 12.307 -10.387 1.00 4.42 H new ATOM 0 HE2 LYS A 14 -3.457 12.935 -12.713 1.00 31.33 H new ATOM 0 HE3 LYS A 14 -2.836 11.311 -12.493 1.00 31.33 H new ATOM 0 HZ1 LYS A 14 -4.291 11.703 -14.497 1.00 11.42 H new ATOM 0 HZ2 LYS A 14 -4.715 10.376 -13.525 1.00 11.42 H new ATOM 0 HZ3 LYS A 14 -5.607 11.818 -13.431 1.00 11.42 H new ATOM 244 N LEU A 15 -5.793 9.998 -6.362 1.00 72.30 N ATOM 245 CA LEU A 15 -6.631 9.915 -5.170 1.00 45.53 C ATOM 246 C LEU A 15 -6.172 10.914 -4.113 1.00 2.25 C ATOM 247 O LEU A 15 -6.980 11.439 -3.345 1.00 71.45 O ATOM 248 CB LEU A 15 -6.598 8.498 -4.597 1.00 74.53 C ATOM 249 CG LEU A 15 -7.574 7.499 -5.221 1.00 41.15 C ATOM 250 CD1 LEU A 15 -8.970 7.688 -4.650 1.00 13.44 C ATOM 251 CD2 LEU A 15 -7.591 7.646 -6.736 1.00 13.20 C ATOM 0 H LEU A 15 -5.351 9.118 -6.629 1.00 72.30 H new ATOM 0 HA LEU A 15 -7.654 10.160 -5.456 1.00 45.53 H new ATOM 0 HB2 LEU A 15 -5.587 8.106 -4.708 1.00 74.53 H new ATOM 0 HB3 LEU A 15 -6.802 8.555 -3.528 1.00 74.53 H new ATOM 0 HG LEU A 15 -7.238 6.491 -4.977 1.00 41.15 H new ATOM 0 HD11 LEU A 15 -9.650 6.969 -5.106 1.00 13.44 H new ATOM 0 HD12 LEU A 15 -8.946 7.532 -3.572 1.00 13.44 H new ATOM 0 HD13 LEU A 15 -9.316 8.699 -4.862 1.00 13.44 H new ATOM 0 HD21 LEU A 15 -8.291 6.928 -7.163 1.00 13.20 H new ATOM 0 HD22 LEU A 15 -7.902 8.657 -7.000 1.00 13.20 H new ATOM 0 HD23 LEU A 15 -6.592 7.459 -7.131 1.00 13.20 H new ATOM 263 N THR A 16 -4.869 11.175 -4.078 1.00 3.21 N ATOM 264 CA THR A 16 -4.302 12.112 -3.116 1.00 31.34 C ATOM 265 C THR A 16 -4.625 13.552 -3.495 1.00 44.41 C ATOM 266 O THR A 16 -4.731 14.422 -2.631 1.00 24.13 O ATOM 267 CB THR A 16 -2.774 11.951 -3.008 1.00 61.10 C ATOM 268 OG1 THR A 16 -2.450 10.626 -2.573 1.00 32.41 O ATOM 269 CG2 THR A 16 -2.190 12.966 -2.037 1.00 30.21 C ATOM 0 H THR A 16 -4.186 10.750 -4.705 1.00 3.21 H new ATOM 0 HA THR A 16 -4.753 11.884 -2.150 1.00 31.34 H new ATOM 0 HB THR A 16 -2.342 12.125 -3.994 1.00 61.10 H new ATOM 0 HG1 THR A 16 -2.180 10.085 -3.344 1.00 32.41 H new ATOM 0 HG21 THR A 16 -1.110 12.833 -1.977 1.00 30.21 H new ATOM 0 HG22 THR A 16 -2.413 13.974 -2.387 1.00 30.21 H new ATOM 0 HG23 THR A 16 -2.629 12.819 -1.050 1.00 30.21 H new ATOM 277 N GLN A 17 -4.780 13.797 -4.792 1.00 40.22 N ATOM 278 CA GLN A 17 -5.091 15.134 -5.285 1.00 24.11 C ATOM 279 C GLN A 17 -6.343 15.685 -4.611 1.00 2.21 C ATOM 280 O GLN A 17 -6.519 16.899 -4.505 1.00 14.03 O ATOM 281 CB GLN A 17 -5.283 15.109 -6.802 1.00 42.23 C ATOM 282 CG GLN A 17 -5.019 16.449 -7.471 1.00 34.22 C ATOM 283 CD GLN A 17 -6.243 16.999 -8.177 1.00 63.14 C ATOM 284 OE1 GLN A 17 -7.252 17.309 -7.544 1.00 53.35 O ATOM 285 NE2 GLN A 17 -6.159 17.123 -9.497 1.00 3.02 N ATOM 0 H GLN A 17 -4.695 13.088 -5.520 1.00 40.22 H new ATOM 0 HA GLN A 17 -4.253 15.787 -5.043 1.00 24.11 H new ATOM 0 HB2 GLN A 17 -4.618 14.360 -7.232 1.00 42.23 H new ATOM 0 HB3 GLN A 17 -6.303 14.795 -7.026 1.00 42.23 H new ATOM 0 HG2 GLN A 17 -4.684 17.166 -6.721 1.00 34.22 H new ATOM 0 HG3 GLN A 17 -4.208 16.338 -8.191 1.00 34.22 H new ATOM 0 HE21 GLN A 17 -5.303 16.854 -9.981 1.00 3.02 H new ATOM 0 HE22 GLN A 17 -6.951 17.488 -10.026 1.00 3.02 H new ATOM 294 N TYR A 18 -7.209 14.786 -4.158 1.00 20.04 N ATOM 295 CA TYR A 18 -8.446 15.182 -3.496 1.00 54.42 C ATOM 296 C TYR A 18 -8.278 15.183 -1.980 1.00 22.01 C ATOM 297 O TYR A 18 -8.950 15.930 -1.271 1.00 14.25 O ATOM 298 CB TYR A 18 -9.586 14.242 -3.893 1.00 44.14 C ATOM 299 CG TYR A 18 -9.883 14.244 -5.376 1.00 30.31 C ATOM 300 CD1 TYR A 18 -9.042 13.598 -6.274 1.00 31.43 C ATOM 301 CD2 TYR A 18 -11.004 14.892 -5.879 1.00 11.10 C ATOM 302 CE1 TYR A 18 -9.309 13.597 -7.629 1.00 73.11 C ATOM 303 CE2 TYR A 18 -11.280 14.895 -7.233 1.00 10.35 C ATOM 304 CZ TYR A 18 -10.430 14.247 -8.104 1.00 23.35 C ATOM 305 OH TYR A 18 -10.700 14.249 -9.453 1.00 33.13 O ATOM 0 H TYR A 18 -7.077 13.778 -4.237 1.00 20.04 H new ATOM 0 HA TYR A 18 -8.690 16.195 -3.817 1.00 54.42 H new ATOM 0 HB2 TYR A 18 -9.334 13.228 -3.583 1.00 44.14 H new ATOM 0 HB3 TYR A 18 -10.487 14.527 -3.350 1.00 44.14 H new ATOM 0 HD1 TYR A 18 -8.164 13.088 -5.906 1.00 31.43 H new ATOM 0 HD2 TYR A 18 -11.671 15.402 -5.200 1.00 11.10 H new ATOM 0 HE1 TYR A 18 -8.644 13.090 -8.313 1.00 73.11 H new ATOM 0 HE2 TYR A 18 -12.157 15.402 -7.607 1.00 10.35 H new ATOM 0 HH TYR A 18 -11.526 14.749 -9.621 1.00 33.13 H new ATOM 315 N GLU A 19 -7.374 14.340 -1.491 1.00 62.42 N ATOM 316 CA GLU A 19 -7.116 14.242 -0.059 1.00 52.33 C ATOM 317 C GLU A 19 -6.347 15.462 0.439 1.00 1.22 C ATOM 318 O GLU A 19 -6.587 15.952 1.543 1.00 32.02 O ATOM 319 CB GLU A 19 -6.331 12.967 0.255 1.00 40.13 C ATOM 320 CG GLU A 19 -7.062 11.692 -0.129 1.00 75.20 C ATOM 321 CD GLU A 19 -8.210 11.372 0.810 1.00 44.33 C ATOM 322 OE1 GLU A 19 -9.369 11.363 0.347 1.00 55.35 O ATOM 323 OE2 GLU A 19 -7.948 11.132 2.007 1.00 71.43 O ATOM 0 H GLU A 19 -6.808 13.715 -2.065 1.00 62.42 H new ATOM 0 HA GLU A 19 -8.076 14.204 0.456 1.00 52.33 H new ATOM 0 HB2 GLU A 19 -5.376 13.000 -0.269 1.00 40.13 H new ATOM 0 HB3 GLU A 19 -6.108 12.941 1.322 1.00 40.13 H new ATOM 0 HG2 GLU A 19 -7.445 11.789 -1.145 1.00 75.20 H new ATOM 0 HG3 GLU A 19 -6.357 10.860 -0.132 1.00 75.20 H new ATOM 330 N ILE A 20 -5.421 15.947 -0.382 1.00 32.42 N ATOM 331 CA ILE A 20 -4.617 17.109 -0.025 1.00 31.20 C ATOM 332 C ILE A 20 -5.500 18.286 0.376 1.00 62.13 C ATOM 333 O ILE A 20 -5.125 19.095 1.224 1.00 53.22 O ATOM 334 CB ILE A 20 -3.703 17.539 -1.187 1.00 51.34 C ATOM 335 CG1 ILE A 20 -2.782 16.387 -1.595 1.00 13.14 C ATOM 336 CG2 ILE A 20 -2.888 18.763 -0.795 1.00 71.42 C ATOM 337 CD1 ILE A 20 -2.567 16.285 -3.088 1.00 62.13 C ATOM 0 H ILE A 20 -5.209 15.553 -1.299 1.00 32.42 H new ATOM 0 HA ILE A 20 -3.998 16.817 0.824 1.00 31.20 H new ATOM 0 HB ILE A 20 -4.326 17.800 -2.042 1.00 51.34 H new ATOM 0 HG12 ILE A 20 -1.817 16.513 -1.105 1.00 13.14 H new ATOM 0 HG13 ILE A 20 -3.203 15.450 -1.232 1.00 13.14 H new ATOM 0 HG21 ILE A 20 -2.247 19.055 -1.627 1.00 71.42 H new ATOM 0 HG22 ILE A 20 -3.561 19.585 -0.550 1.00 71.42 H new ATOM 0 HG23 ILE A 20 -2.272 18.527 0.073 1.00 71.42 H new ATOM 0 HD11 ILE A 20 -1.904 15.447 -3.304 1.00 62.13 H new ATOM 0 HD12 ILE A 20 -3.525 16.127 -3.584 1.00 62.13 H new ATOM 0 HD13 ILE A 20 -2.117 17.207 -3.455 1.00 62.13 H new ATOM 349 N ALA A 21 -6.675 18.374 -0.239 1.00 63.32 N ATOM 350 CA ALA A 21 -7.613 19.449 0.056 1.00 41.51 C ATOM 351 C ALA A 21 -7.858 19.568 1.556 1.00 22.04 C ATOM 352 O ALA A 21 -7.856 20.667 2.110 1.00 3.40 O ATOM 353 CB ALA A 21 -8.926 19.221 -0.679 1.00 4.33 C ATOM 0 H ALA A 21 -7.000 17.713 -0.945 1.00 63.32 H new ATOM 0 HA ALA A 21 -7.174 20.385 -0.289 1.00 41.51 H new ATOM 0 HB1 ALA A 21 -9.617 20.032 -0.449 1.00 4.33 H new ATOM 0 HB2 ALA A 21 -8.742 19.195 -1.753 1.00 4.33 H new ATOM 0 HB3 ALA A 21 -9.361 18.273 -0.362 1.00 4.33 H new ATOM 359 N TRP A 22 -8.069 18.430 2.208 1.00 52.30 N ATOM 360 CA TRP A 22 -8.317 18.407 3.645 1.00 4.52 C ATOM 361 C TRP A 22 -7.235 19.176 4.396 1.00 24.41 C ATOM 362 O TRP A 22 -7.528 19.952 5.306 1.00 74.25 O ATOM 363 CB TRP A 22 -8.379 16.965 4.150 1.00 62.11 C ATOM 364 CG TRP A 22 -8.514 16.862 5.639 1.00 23.01 C ATOM 365 CD1 TRP A 22 -7.510 16.949 6.561 1.00 62.21 C ATOM 366 CD2 TRP A 22 -9.722 16.651 6.377 1.00 30.25 C ATOM 367 NE1 TRP A 22 -8.021 16.804 7.828 1.00 14.30 N ATOM 368 CE2 TRP A 22 -9.376 16.621 7.743 1.00 52.23 C ATOM 369 CE3 TRP A 22 -11.062 16.486 6.019 1.00 55.03 C ATOM 370 CZ2 TRP A 22 -10.323 16.432 8.746 1.00 3.21 C ATOM 371 CZ3 TRP A 22 -12.001 16.298 7.016 1.00 43.33 C ATOM 372 CH2 TRP A 22 -11.628 16.273 8.366 1.00 3.42 C ATOM 0 H TRP A 22 -8.073 17.511 1.764 1.00 52.30 H new ATOM 0 HA TRP A 22 -9.276 18.891 3.831 1.00 4.52 H new ATOM 0 HB2 TRP A 22 -9.222 16.459 3.680 1.00 62.11 H new ATOM 0 HB3 TRP A 22 -7.477 16.439 3.837 1.00 62.11 H new ATOM 0 HD1 TRP A 22 -6.468 17.108 6.328 1.00 62.21 H new ATOM 0 HE1 TRP A 22 -7.479 16.829 8.692 1.00 14.30 H new ATOM 0 HE3 TRP A 22 -11.359 16.505 4.981 1.00 55.03 H new ATOM 0 HZ2 TRP A 22 -10.038 16.412 9.787 1.00 3.21 H new ATOM 0 HZ3 TRP A 22 -13.040 16.168 6.750 1.00 43.33 H new ATOM 0 HH2 TRP A 22 -12.385 16.125 9.122 1.00 3.42 H new ATOM 383 N PHE A 23 -5.982 18.955 4.010 1.00 33.12 N ATOM 384 CA PHE A 23 -4.856 19.627 4.648 1.00 31.42 C ATOM 385 C PHE A 23 -4.748 21.074 4.177 1.00 32.12 C ATOM 386 O PHE A 23 -4.280 21.945 4.911 1.00 60.21 O ATOM 387 CB PHE A 23 -3.554 18.882 4.347 1.00 23.02 C ATOM 388 CG PHE A 23 -2.323 19.714 4.567 1.00 41.34 C ATOM 389 CD1 PHE A 23 -1.809 19.893 5.841 1.00 33.20 C ATOM 390 CD2 PHE A 23 -1.680 20.319 3.498 1.00 23.35 C ATOM 391 CE1 PHE A 23 -0.677 20.658 6.046 1.00 25.25 C ATOM 392 CE2 PHE A 23 -0.546 21.084 3.698 1.00 55.43 C ATOM 393 CZ PHE A 23 -0.045 21.255 4.973 1.00 10.23 C ATOM 0 H PHE A 23 -5.721 18.316 3.259 1.00 33.12 H new ATOM 0 HA PHE A 23 -5.027 19.626 5.725 1.00 31.42 H new ATOM 0 HB2 PHE A 23 -3.499 17.993 4.976 1.00 23.02 H new ATOM 0 HB3 PHE A 23 -3.571 18.540 3.312 1.00 23.02 H new ATOM 0 HD1 PHE A 23 -2.299 19.429 6.684 1.00 33.20 H new ATOM 0 HD2 PHE A 23 -2.069 20.191 2.499 1.00 23.35 H new ATOM 0 HE1 PHE A 23 -0.287 20.789 7.044 1.00 25.25 H new ATOM 0 HE2 PHE A 23 -0.052 21.548 2.857 1.00 55.43 H new ATOM 0 HZ PHE A 23 0.839 21.854 5.131 1.00 10.23 H new ATOM 403 N LYS A 24 -5.184 21.324 2.947 1.00 34.52 N ATOM 404 CA LYS A 24 -5.139 22.664 2.376 1.00 4.30 C ATOM 405 C LYS A 24 -5.993 23.632 3.189 1.00 23.43 C ATOM 406 O LYS A 24 -5.705 24.826 3.252 1.00 50.11 O ATOM 407 CB LYS A 24 -5.620 22.639 0.924 1.00 74.02 C ATOM 408 CG LYS A 24 -5.588 23.999 0.248 1.00 21.03 C ATOM 409 CD LYS A 24 -4.261 24.243 -0.451 1.00 30.31 C ATOM 410 CE LYS A 24 -4.083 25.709 -0.812 1.00 45.33 C ATOM 411 NZ LYS A 24 -4.976 26.118 -1.932 1.00 30.55 N ATOM 0 H LYS A 24 -5.573 20.615 2.326 1.00 34.52 H new ATOM 0 HA LYS A 24 -4.105 23.008 2.404 1.00 4.30 H new ATOM 0 HB2 LYS A 24 -4.999 21.946 0.356 1.00 74.02 H new ATOM 0 HB3 LYS A 24 -6.639 22.252 0.894 1.00 74.02 H new ATOM 0 HG2 LYS A 24 -6.400 24.065 -0.477 1.00 21.03 H new ATOM 0 HG3 LYS A 24 -5.758 24.779 0.990 1.00 21.03 H new ATOM 0 HD2 LYS A 24 -3.444 23.925 0.196 1.00 30.31 H new ATOM 0 HD3 LYS A 24 -4.207 23.636 -1.354 1.00 30.31 H new ATOM 0 HE2 LYS A 24 -4.291 26.326 0.062 1.00 45.33 H new ATOM 0 HE3 LYS A 24 -3.045 25.891 -1.090 1.00 45.33 H new ATOM 0 HZ1 LYS A 24 -4.964 27.154 -2.025 1.00 30.55 H new ATOM 0 HZ2 LYS A 24 -4.642 25.687 -2.817 1.00 30.55 H new ATOM 0 HZ3 LYS A 24 -5.947 25.800 -1.736 1.00 30.55 H new ATOM 425 N ASN A 25 -7.043 23.107 3.812 1.00 72.22 N ATOM 426 CA ASN A 25 -7.938 23.924 4.622 1.00 15.53 C ATOM 427 C ASN A 25 -7.334 24.194 5.997 1.00 32.31 C ATOM 428 O ASN A 25 -7.830 25.030 6.753 1.00 44.25 O ATOM 429 CB ASN A 25 -9.295 23.234 4.775 1.00 31.24 C ATOM 430 CG ASN A 25 -10.081 23.208 3.478 1.00 4.44 C ATOM 431 OD1 ASN A 25 -10.422 24.254 2.926 1.00 44.23 O ATOM 432 ND2 ASN A 25 -10.372 22.010 2.987 1.00 62.33 N ATOM 0 H ASN A 25 -7.295 22.119 3.771 1.00 72.22 H new ATOM 0 HA ASN A 25 -8.078 24.878 4.113 1.00 15.53 H new ATOM 0 HB2 ASN A 25 -9.143 22.213 5.125 1.00 31.24 H new ATOM 0 HB3 ASN A 25 -9.877 23.749 5.539 1.00 31.24 H new ATOM 0 HD21 ASN A 25 -10.899 21.929 2.117 1.00 62.33 H new ATOM 0 HD22 ASN A 25 -10.069 21.170 3.479 1.00 62.33 H new ATOM 439 N LYS A 26 -6.260 23.479 6.315 1.00 11.33 N ATOM 440 CA LYS A 26 -5.585 23.641 7.598 1.00 74.13 C ATOM 441 C LYS A 26 -4.441 24.643 7.488 1.00 40.41 C ATOM 442 O LYS A 26 -4.120 25.343 8.450 1.00 74.44 O ATOM 443 CB LYS A 26 -5.052 22.294 8.090 1.00 20.31 C ATOM 444 CG LYS A 26 -6.047 21.155 7.943 1.00 45.21 C ATOM 445 CD LYS A 26 -7.257 21.353 8.839 1.00 33.03 C ATOM 446 CE LYS A 26 -8.309 20.281 8.600 1.00 54.14 C ATOM 447 NZ LYS A 26 -9.691 20.821 8.731 1.00 71.23 N ATOM 0 H LYS A 26 -5.838 22.782 5.702 1.00 11.33 H new ATOM 0 HA LYS A 26 -6.310 24.022 8.317 1.00 74.13 H new ATOM 0 HB2 LYS A 26 -4.146 22.047 7.537 1.00 20.31 H new ATOM 0 HB3 LYS A 26 -4.770 22.386 9.139 1.00 20.31 H new ATOM 0 HG2 LYS A 26 -6.370 21.085 6.904 1.00 45.21 H new ATOM 0 HG3 LYS A 26 -5.560 20.211 8.190 1.00 45.21 H new ATOM 0 HD2 LYS A 26 -6.945 21.332 9.883 1.00 33.03 H new ATOM 0 HD3 LYS A 26 -7.690 22.336 8.656 1.00 33.03 H new ATOM 0 HE2 LYS A 26 -8.177 19.858 7.604 1.00 54.14 H new ATOM 0 HE3 LYS A 26 -8.168 19.468 9.312 1.00 54.14 H new ATOM 0 HZ1 LYS A 26 -10.379 20.060 8.561 1.00 71.23 H new ATOM 0 HZ2 LYS A 26 -9.826 21.201 9.689 1.00 71.23 H new ATOM 0 HZ3 LYS A 26 -9.835 21.579 8.034 1.00 71.23 H new ATOM 461 N HIS A 27 -3.829 24.709 6.310 1.00 40.33 N ATOM 462 CA HIS A 27 -2.721 25.628 6.074 1.00 12.51 C ATOM 463 C HIS A 27 -2.821 26.255 4.686 1.00 22.15 C ATOM 464 O HIS A 27 -2.672 27.466 4.529 1.00 24.11 O ATOM 465 CB HIS A 27 -1.386 24.899 6.222 1.00 5.35 C ATOM 466 CG HIS A 27 -1.230 24.195 7.535 1.00 74.41 C ATOM 467 ND1 HIS A 27 -1.768 22.950 7.789 1.00 1.53 N ATOM 468 CD2 HIS A 27 -0.592 24.566 8.669 1.00 1.02 C ATOM 469 CE1 HIS A 27 -1.468 22.588 9.024 1.00 72.13 C ATOM 470 NE2 HIS A 27 -0.755 23.551 9.579 1.00 24.42 N ATOM 0 H HIS A 27 -4.081 24.137 5.504 1.00 40.33 H new ATOM 0 HA HIS A 27 -2.776 26.423 6.817 1.00 12.51 H new ATOM 0 HB2 HIS A 27 -1.287 24.172 5.416 1.00 5.35 H new ATOM 0 HB3 HIS A 27 -0.574 25.617 6.106 1.00 5.35 H new ATOM 0 HD2 HIS A 27 -0.054 25.489 8.829 1.00 1.02 H new ATOM 0 HE1 HIS A 27 -1.757 21.662 9.499 1.00 72.13 H new ATOM 0 HE2 HIS A 27 -0.385 23.542 10.530 1.00 24.42 H new ATOM 478 N GLY A 28 -3.073 25.421 3.682 1.00 34.23 N ATOM 479 CA GLY A 28 -3.188 25.911 2.321 1.00 5.33 C ATOM 480 C GLY A 28 -1.914 25.710 1.524 1.00 52.31 C ATOM 481 O GLY A 28 -1.631 26.465 0.593 1.00 61.41 O ATOM 0 H GLY A 28 -3.200 24.414 3.787 1.00 34.23 H new ATOM 0 HA2 GLY A 28 -4.010 25.398 1.822 1.00 5.33 H new ATOM 0 HA3 GLY A 28 -3.438 26.972 2.340 1.00 5.33 H new ATOM 485 N TYR A 29 -1.144 24.692 1.890 1.00 44.12 N ATOM 486 CA TYR A 29 0.109 24.397 1.204 1.00 20.24 C ATOM 487 C TYR A 29 0.140 22.948 0.726 1.00 10.41 C ATOM 488 O TYR A 29 -0.857 22.231 0.817 1.00 42.34 O ATOM 489 CB TYR A 29 1.297 24.665 2.130 1.00 12.31 C ATOM 490 CG TYR A 29 1.625 26.133 2.283 1.00 4.23 C ATOM 491 CD1 TYR A 29 2.789 26.665 1.741 1.00 70.22 C ATOM 492 CD2 TYR A 29 0.773 26.988 2.971 1.00 42.20 C ATOM 493 CE1 TYR A 29 3.094 28.005 1.879 1.00 51.23 C ATOM 494 CE2 TYR A 29 1.069 28.330 3.112 1.00 2.15 C ATOM 495 CZ TYR A 29 2.231 28.834 2.565 1.00 73.31 C ATOM 496 OH TYR A 29 2.530 30.170 2.705 1.00 71.41 O ATOM 0 H TYR A 29 -1.365 24.057 2.657 1.00 44.12 H new ATOM 0 HA TYR A 29 0.180 25.050 0.334 1.00 20.24 H new ATOM 0 HB2 TYR A 29 1.083 24.245 3.113 1.00 12.31 H new ATOM 0 HB3 TYR A 29 2.173 24.144 1.744 1.00 12.31 H new ATOM 0 HD1 TYR A 29 3.467 26.019 1.203 1.00 70.22 H new ATOM 0 HD2 TYR A 29 -0.136 26.597 3.403 1.00 42.20 H new ATOM 0 HE1 TYR A 29 4.003 28.402 1.452 1.00 51.23 H new ATOM 0 HE2 TYR A 29 0.394 28.981 3.648 1.00 2.15 H new ATOM 0 HH TYR A 29 1.819 30.613 3.213 1.00 71.41 H new ATOM 506 N TYR A 30 1.292 22.525 0.217 1.00 14.12 N ATOM 507 CA TYR A 30 1.454 21.163 -0.278 1.00 11.14 C ATOM 508 C TYR A 30 2.877 20.665 -0.045 1.00 41.14 C ATOM 509 O TYR A 30 3.108 19.656 0.621 1.00 4.35 O ATOM 510 CB TYR A 30 1.115 21.096 -1.768 1.00 32.34 C ATOM 511 CG TYR A 30 -0.019 22.010 -2.173 1.00 10.34 C ATOM 512 CD1 TYR A 30 0.208 23.356 -2.437 1.00 22.54 C ATOM 513 CD2 TYR A 30 -1.317 21.530 -2.290 1.00 54.02 C ATOM 514 CE1 TYR A 30 -0.825 24.195 -2.806 1.00 43.33 C ATOM 515 CE2 TYR A 30 -2.356 22.362 -2.661 1.00 0.03 C ATOM 516 CZ TYR A 30 -2.105 23.694 -2.917 1.00 63.34 C ATOM 517 OH TYR A 30 -3.137 24.526 -3.285 1.00 41.13 O ATOM 0 H TYR A 30 2.127 23.105 0.136 1.00 14.12 H new ATOM 0 HA TYR A 30 0.768 20.519 0.273 1.00 11.14 H new ATOM 0 HB2 TYR A 30 2.002 21.354 -2.346 1.00 32.34 H new ATOM 0 HB3 TYR A 30 0.853 20.070 -2.027 1.00 32.34 H new ATOM 0 HD1 TYR A 30 1.209 23.752 -2.352 1.00 22.54 H new ATOM 0 HD2 TYR A 30 -1.518 20.488 -2.087 1.00 54.02 H new ATOM 0 HE1 TYR A 30 -0.631 25.238 -3.007 1.00 43.33 H new ATOM 0 HE2 TYR A 30 -3.359 21.972 -2.750 1.00 0.03 H new ATOM 0 HH TYR A 30 -3.912 23.988 -3.549 1.00 41.13 H new ATOM 527 N PRO A 31 3.856 21.390 -0.608 1.00 75.43 N ATOM 528 CA PRO A 31 5.274 21.043 -0.476 1.00 74.55 C ATOM 529 C PRO A 31 5.794 21.260 0.940 1.00 23.42 C ATOM 530 O PRO A 31 5.016 21.457 1.874 1.00 65.13 O ATOM 531 CB PRO A 31 5.965 21.998 -1.452 1.00 71.14 C ATOM 532 CG PRO A 31 5.041 23.162 -1.561 1.00 65.01 C ATOM 533 CD PRO A 31 3.653 22.604 -1.416 1.00 73.25 C ATOM 0 HA PRO A 31 5.457 19.990 -0.687 1.00 74.55 H new ATOM 0 HB2 PRO A 31 6.944 22.303 -1.082 1.00 71.14 H new ATOM 0 HB3 PRO A 31 6.124 21.526 -2.422 1.00 71.14 H new ATOM 0 HG2 PRO A 31 5.248 23.899 -0.785 1.00 65.01 H new ATOM 0 HG3 PRO A 31 5.161 23.667 -2.520 1.00 65.01 H new ATOM 0 HD2 PRO A 31 2.986 23.310 -0.921 1.00 73.25 H new ATOM 0 HD3 PRO A 31 3.210 22.373 -2.385 1.00 73.25 H new ATOM 541 N TRP A 32 7.113 21.222 1.093 1.00 51.22 N ATOM 542 CA TRP A 32 7.737 21.416 2.397 1.00 60.51 C ATOM 543 C TRP A 32 7.863 22.899 2.725 1.00 2.04 C ATOM 544 O TRP A 32 8.426 23.269 3.755 1.00 44.42 O ATOM 545 CB TRP A 32 9.116 20.754 2.428 1.00 11.43 C ATOM 546 CG TRP A 32 10.197 21.607 1.837 1.00 41.24 C ATOM 547 CD1 TRP A 32 11.064 22.417 2.513 1.00 43.24 C ATOM 548 CD2 TRP A 32 10.524 21.735 0.449 1.00 43.34 C ATOM 549 NE1 TRP A 32 11.911 23.041 1.628 1.00 11.33 N ATOM 550 CE2 TRP A 32 11.601 22.639 0.356 1.00 11.22 C ATOM 551 CE3 TRP A 32 10.014 21.173 -0.725 1.00 4.23 C ATOM 552 CZ2 TRP A 32 12.173 22.993 -0.863 1.00 21.41 C ATOM 553 CZ3 TRP A 32 10.583 21.525 -1.934 1.00 2.21 C ATOM 554 CH2 TRP A 32 11.654 22.427 -1.996 1.00 12.23 C ATOM 0 H TRP A 32 7.771 21.059 0.331 1.00 51.22 H new ATOM 0 HA TRP A 32 7.101 20.950 3.150 1.00 60.51 H new ATOM 0 HB2 TRP A 32 9.374 20.516 3.460 1.00 11.43 H new ATOM 0 HB3 TRP A 32 9.070 19.810 1.885 1.00 11.43 H new ATOM 0 HD1 TRP A 32 11.082 22.548 3.585 1.00 43.24 H new ATOM 0 HE1 TRP A 32 12.651 23.697 1.878 1.00 11.33 H new ATOM 0 HE3 TRP A 32 9.190 20.476 -0.688 1.00 4.23 H new ATOM 0 HZ2 TRP A 32 12.997 23.689 -0.913 1.00 21.41 H new ATOM 0 HZ3 TRP A 32 10.196 21.098 -2.847 1.00 2.21 H new ATOM 0 HH2 TRP A 32 12.078 22.680 -2.956 1.00 12.23 H new ATOM 565 N GLU A 33 7.335 23.743 1.844 1.00 5.03 N ATOM 566 CA GLU A 33 7.391 25.187 2.042 1.00 32.45 C ATOM 567 C GLU A 33 6.210 25.666 2.882 1.00 4.13 C ATOM 568 O GLU A 33 5.550 26.647 2.540 1.00 12.41 O ATOM 569 CB GLU A 33 7.398 25.909 0.694 1.00 41.13 C ATOM 570 CG GLU A 33 8.375 25.317 -0.309 1.00 35.13 C ATOM 571 CD GLU A 33 8.247 25.940 -1.685 1.00 61.12 C ATOM 572 OE1 GLU A 33 7.344 26.782 -1.873 1.00 43.42 O ATOM 573 OE2 GLU A 33 9.049 25.585 -2.574 1.00 41.42 O ATOM 0 H GLU A 33 6.864 23.452 0.987 1.00 5.03 H new ATOM 0 HA GLU A 33 8.313 25.420 2.575 1.00 32.45 H new ATOM 0 HB2 GLU A 33 6.394 25.880 0.271 1.00 41.13 H new ATOM 0 HB3 GLU A 33 7.646 26.958 0.855 1.00 41.13 H new ATOM 0 HG2 GLU A 33 9.393 25.456 0.055 1.00 35.13 H new ATOM 0 HG3 GLU A 33 8.207 24.243 -0.384 1.00 35.13 H new ATOM 580 N ILE A 34 5.951 24.967 3.982 1.00 65.31 N ATOM 581 CA ILE A 34 4.852 25.321 4.871 1.00 73.24 C ATOM 582 C ILE A 34 5.337 26.187 6.028 1.00 23.31 C ATOM 583 O ILE A 34 6.345 25.896 6.674 1.00 74.24 O ATOM 584 CB ILE A 34 4.160 24.067 5.437 1.00 13.03 C ATOM 585 CG1 ILE A 34 3.652 23.180 4.299 1.00 71.31 C ATOM 586 CG2 ILE A 34 3.015 24.464 6.358 1.00 42.14 C ATOM 587 CD1 ILE A 34 3.651 21.705 4.636 1.00 3.25 C ATOM 0 H ILE A 34 6.488 24.152 4.279 1.00 65.31 H new ATOM 0 HA ILE A 34 4.134 25.885 4.276 1.00 73.24 H new ATOM 0 HB ILE A 34 4.888 23.500 6.017 1.00 13.03 H new ATOM 0 HG12 ILE A 34 2.639 23.485 4.036 1.00 71.31 H new ATOM 0 HG13 ILE A 34 4.273 23.343 3.418 1.00 71.31 H new ATOM 0 HG21 ILE A 34 2.536 23.567 6.750 1.00 42.14 H new ATOM 0 HG22 ILE A 34 3.403 25.059 7.185 1.00 42.14 H new ATOM 0 HG23 ILE A 34 2.285 25.050 5.800 1.00 42.14 H new ATOM 0 HD11 ILE A 34 3.279 21.137 3.783 1.00 3.25 H new ATOM 0 HD12 ILE A 34 4.666 21.385 4.870 1.00 3.25 H new ATOM 0 HD13 ILE A 34 3.007 21.529 5.498 1.00 3.25 H new ATOM 599 N PRO A 35 4.604 27.277 6.300 1.00 62.51 N ATOM 600 CA PRO A 35 4.939 28.206 7.383 1.00 44.35 C ATOM 601 C PRO A 35 4.719 27.594 8.762 1.00 50.04 C ATOM 602 O PRO A 35 4.460 26.397 8.885 1.00 21.23 O ATOM 603 CB PRO A 35 3.978 29.375 7.157 1.00 54.44 C ATOM 604 CG PRO A 35 2.821 28.780 6.430 1.00 23.22 C ATOM 605 CD PRO A 35 3.391 27.685 5.572 1.00 63.24 C ATOM 0 HA PRO A 35 5.991 28.491 7.364 1.00 44.35 H new ATOM 0 HB2 PRO A 35 3.666 29.819 8.102 1.00 54.44 H new ATOM 0 HB3 PRO A 35 4.448 30.166 6.573 1.00 54.44 H new ATOM 0 HG2 PRO A 35 2.083 28.385 7.128 1.00 23.22 H new ATOM 0 HG3 PRO A 35 2.315 29.530 5.821 1.00 23.22 H new ATOM 0 HD2 PRO A 35 2.691 26.857 5.461 1.00 63.24 H new ATOM 0 HD3 PRO A 35 3.625 28.041 4.569 1.00 63.24 H new ATOM 613 N ARG A 36 4.823 28.423 9.795 1.00 32.33 N ATOM 614 CA ARG A 36 4.635 27.962 11.166 1.00 63.13 C ATOM 615 C ARG A 36 3.439 28.653 11.813 1.00 51.40 C ATOM 616 O ARG A 36 2.994 29.706 11.353 1.00 5.14 O ATOM 617 CB ARG A 36 5.897 28.223 11.991 1.00 34.31 C ATOM 618 CG ARG A 36 7.179 27.795 11.296 1.00 52.12 C ATOM 619 CD ARG A 36 7.174 26.306 10.986 1.00 45.32 C ATOM 620 NE ARG A 36 8.414 25.657 11.403 1.00 64.14 N ATOM 621 CZ ARG A 36 8.729 25.419 12.671 1.00 0.21 C ATOM 622 NH1 ARG A 36 7.899 25.775 13.642 1.00 53.35 N ATOM 623 NH2 ARG A 36 9.876 24.824 12.971 1.00 62.40 N ATOM 0 H ARG A 36 5.036 29.417 9.709 1.00 32.33 H new ATOM 0 HA ARG A 36 4.442 26.890 11.139 1.00 63.13 H new ATOM 0 HB2 ARG A 36 5.956 29.287 12.221 1.00 34.31 H new ATOM 0 HB3 ARG A 36 5.815 27.695 12.941 1.00 34.31 H new ATOM 0 HG2 ARG A 36 7.299 28.360 10.372 1.00 52.12 H new ATOM 0 HG3 ARG A 36 8.034 28.033 11.929 1.00 52.12 H new ATOM 0 HD2 ARG A 36 6.330 25.834 11.489 1.00 45.32 H new ATOM 0 HD3 ARG A 36 7.030 26.159 9.916 1.00 45.32 H new ATOM 0 HE ARG A 36 9.075 25.371 10.680 1.00 64.14 H new ATOM 0 HH11 ARG A 36 7.016 26.233 13.416 1.00 53.35 H new ATOM 0 HH12 ARG A 36 8.144 25.591 14.615 1.00 53.35 H new ATOM 0 HH21 ARG A 36 10.517 24.549 12.227 1.00 62.40 H new ATOM 0 HH22 ARG A 36 10.117 24.642 13.945 1.00 62.40 H new ATOM 637 N CYS A 37 2.923 28.055 12.880 1.00 33.25 N ATOM 638 CA CYS A 37 1.777 28.612 13.590 1.00 12.23 C ATOM 639 C CYS A 37 2.129 29.955 14.222 1.00 24.35 C ATOM 640 O CYS A 37 3.276 30.191 14.601 1.00 50.50 O ATOM 641 CB CYS A 37 1.295 27.639 14.667 1.00 74.22 C ATOM 642 SG CYS A 37 2.451 27.425 16.040 1.00 11.23 S ATOM 0 H CYS A 37 3.280 27.184 13.273 1.00 33.25 H new ATOM 0 HA CYS A 37 0.976 28.769 12.868 1.00 12.23 H new ATOM 0 HB2 CYS A 37 0.342 27.993 15.060 1.00 74.22 H new ATOM 0 HB3 CYS A 37 1.110 26.668 14.208 1.00 74.22 H new ATOM 0 HG CYS A 37 3.269 28.435 16.080 1.00 11.23 H new TER 648 CYS A 37