USER MOD reduce.3.24.130724 H: found=0, std=0, add=397, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 392 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 27 HIS : no HD1:sc= -2.03 K(o=-1.6,f=-3.6) USER MOD Set 1.2: A 53 ASN : amide:sc= 0.394 K(o=-1.6,f=-4.8) USER MOD Set 2.1: A 43 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 45 GLN : amide:sc= -1.86 K(o=-1.9,f=-0.36) USER MOD Single : A 1 GLY N :NH3+ -109:sc= 0.0169 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 56:sc= 0.654 USER MOD Single : A 6 ASN : amide:sc= -0.0052 X(o=-0.0052,f=-0.23) USER MOD Single : A 7 ASN : amide:sc= -0.444 K(o=-0.44,f=-1.6) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 77:sc= 1.15 USER MOD Single : A 15 THR OG1 : rot -66:sc= -0.337 USER MOD Single : A 17 SER OG : rot -47:sc= 0.328 USER MOD Single : A 26 HIS : no HD1:sc= -2.22 K(o=-2.2,f=-3.4) USER MOD Single : A 29 HIS : no HD1:sc= -0.0614 X(o=-0.061,f=-0.26) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 THR OG1 : rot 13:sc= 0.487 USER MOD Single : A 49 SER OG : rot 180:sc= 0.02 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ 142:sc= -0.146 (180deg=-1.48) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.259 -1.004 -5.170 1.00 72.50 N ATOM 2 CA GLY A 1 -4.302 0.086 -5.207 1.00 70.33 C ATOM 3 C GLY A 1 -4.448 1.026 -4.027 1.00 70.03 C ATOM 4 O GLY A 1 -5.555 1.256 -3.539 1.00 72.15 O ATOM 0 H1 GLY A 1 -4.765 -1.892 -4.950 1.00 72.50 H new ATOM 0 H2 GLY A 1 -5.973 -0.815 -4.438 1.00 72.50 H new ATOM 0 H3 GLY A 1 -5.726 -1.087 -6.095 1.00 72.50 H new ATOM 0 HA2 GLY A 1 -3.291 -0.322 -5.219 1.00 70.33 H new ATOM 0 HA3 GLY A 1 -4.431 0.647 -6.133 1.00 70.33 H new ATOM 8 N THR A 2 -3.327 1.571 -3.565 1.00 12.33 N ATOM 9 CA THR A 2 -3.334 2.489 -2.433 1.00 14.31 C ATOM 10 C THR A 2 -2.736 3.838 -2.815 1.00 51.22 C ATOM 11 O THR A 2 -1.616 4.179 -2.433 1.00 33.52 O ATOM 12 CB THR A 2 -2.552 1.914 -1.238 1.00 21.45 C ATOM 13 OG1 THR A 2 -1.191 1.674 -1.613 1.00 21.22 O ATOM 14 CG2 THR A 2 -3.184 0.619 -0.750 1.00 14.04 C ATOM 0 H THR A 2 -2.403 1.392 -3.958 1.00 12.33 H new ATOM 0 HA THR A 2 -4.376 2.625 -2.144 1.00 14.31 H new ATOM 0 HB THR A 2 -2.583 2.643 -0.428 1.00 21.45 H new ATOM 0 HG1 THR A 2 -0.797 2.501 -1.961 1.00 21.22 H new ATOM 0 HG21 THR A 2 -2.614 0.232 0.095 1.00 14.04 H new ATOM 0 HG22 THR A 2 -4.211 0.810 -0.438 1.00 14.04 H new ATOM 0 HG23 THR A 2 -3.181 -0.114 -1.557 1.00 14.04 H new ATOM 22 N PRO A 3 -3.498 4.627 -3.587 1.00 70.04 N ATOM 23 CA PRO A 3 -3.063 5.953 -4.037 1.00 73.33 C ATOM 24 C PRO A 3 -3.004 6.962 -2.896 1.00 31.35 C ATOM 25 O PRO A 3 -3.581 6.744 -1.830 1.00 74.43 O ATOM 26 CB PRO A 3 -4.138 6.354 -5.050 1.00 75.22 C ATOM 27 CG PRO A 3 -5.348 5.585 -4.643 1.00 51.40 C ATOM 28 CD PRO A 3 -4.843 4.286 -4.080 1.00 61.45 C ATOM 0 HA PRO A 3 -2.055 5.932 -4.450 1.00 73.33 H new ATOM 0 HB2 PRO A 3 -4.324 7.428 -5.025 1.00 75.22 H new ATOM 0 HB3 PRO A 3 -3.835 6.106 -6.067 1.00 75.22 H new ATOM 0 HG2 PRO A 3 -5.927 6.133 -3.900 1.00 51.40 H new ATOM 0 HG3 PRO A 3 -6.005 5.412 -5.495 1.00 51.40 H new ATOM 0 HD2 PRO A 3 -5.484 3.920 -3.278 1.00 61.45 H new ATOM 0 HD3 PRO A 3 -4.806 3.506 -4.840 1.00 61.45 H new ATOM 36 N VAL A 4 -2.303 8.067 -3.125 1.00 2.53 N ATOM 37 CA VAL A 4 -2.170 9.111 -2.116 1.00 3.35 C ATOM 38 C VAL A 4 -2.576 10.471 -2.674 1.00 21.51 C ATOM 39 O VAL A 4 -2.530 10.696 -3.882 1.00 64.14 O ATOM 40 CB VAL A 4 -0.727 9.197 -1.584 1.00 3.30 C ATOM 41 CG1 VAL A 4 -0.421 8.016 -0.675 1.00 41.44 C ATOM 42 CG2 VAL A 4 0.263 9.263 -2.738 1.00 14.23 C ATOM 0 H VAL A 4 -1.818 8.263 -4.001 1.00 2.53 H new ATOM 0 HA VAL A 4 -2.837 8.845 -1.296 1.00 3.35 H new ATOM 0 HB VAL A 4 -0.628 10.111 -0.998 1.00 3.30 H new ATOM 0 HG11 VAL A 4 0.603 8.094 -0.309 1.00 41.44 H new ATOM 0 HG12 VAL A 4 -1.110 8.019 0.170 1.00 41.44 H new ATOM 0 HG13 VAL A 4 -0.537 7.087 -1.234 1.00 41.44 H new ATOM 0 HG21 VAL A 4 1.278 9.323 -2.344 1.00 14.23 H new ATOM 0 HG22 VAL A 4 0.165 8.368 -3.353 1.00 14.23 H new ATOM 0 HG23 VAL A 4 0.056 10.145 -3.345 1.00 14.23 H new ATOM 52 N GLY A 5 -2.974 11.375 -1.784 1.00 71.12 N ATOM 53 CA GLY A 5 -3.383 12.702 -2.207 1.00 25.30 C ATOM 54 C GLY A 5 -4.788 12.723 -2.773 1.00 74.44 C ATOM 55 O GLY A 5 -5.140 11.891 -3.609 1.00 13.10 O ATOM 0 H GLY A 5 -3.021 11.212 -0.778 1.00 71.12 H new ATOM 0 HA2 GLY A 5 -3.326 13.384 -1.359 1.00 25.30 H new ATOM 0 HA3 GLY A 5 -2.686 13.071 -2.959 1.00 25.30 H new ATOM 59 N ASN A 6 -5.595 13.675 -2.316 1.00 42.03 N ATOM 60 CA ASN A 6 -6.971 13.799 -2.782 1.00 14.25 C ATOM 61 C ASN A 6 -7.026 13.874 -4.304 1.00 74.14 C ATOM 62 O ASN A 6 -7.972 13.391 -4.926 1.00 11.32 O ATOM 63 CB ASN A 6 -7.627 15.042 -2.175 1.00 24.31 C ATOM 64 CG ASN A 6 -8.139 14.797 -0.769 1.00 33.32 C ATOM 65 OD1 ASN A 6 -8.858 13.829 -0.518 1.00 2.11 O ATOM 66 ND2 ASN A 6 -7.771 15.675 0.156 1.00 14.54 N ATOM 0 H ASN A 6 -5.320 14.372 -1.624 1.00 42.03 H new ATOM 0 HA ASN A 6 -7.518 12.913 -2.460 1.00 14.25 H new ATOM 0 HB2 ASN A 6 -6.906 15.859 -2.159 1.00 24.31 H new ATOM 0 HB3 ASN A 6 -8.454 15.360 -2.810 1.00 24.31 H new ATOM 0 HD21 ASN A 6 -8.085 15.562 1.120 1.00 14.54 H new ATOM 0 HD22 ASN A 6 -7.174 16.462 -0.097 1.00 14.54 H new ATOM 73 N ASN A 7 -6.005 14.482 -4.899 1.00 21.12 N ATOM 74 CA ASN A 7 -5.936 14.620 -6.349 1.00 75.01 C ATOM 75 C ASN A 7 -5.971 13.254 -7.028 1.00 35.03 C ATOM 76 O ASN A 7 -5.099 12.415 -6.805 1.00 23.33 O ATOM 77 CB ASN A 7 -4.665 15.369 -6.751 1.00 43.45 C ATOM 78 CG ASN A 7 -4.636 16.788 -6.216 1.00 25.23 C ATOM 79 OD1 ASN A 7 -4.127 17.040 -5.123 1.00 53.22 O ATOM 80 ND2 ASN A 7 -5.183 17.722 -6.985 1.00 25.01 N ATOM 0 H ASN A 7 -5.214 14.887 -4.399 1.00 21.12 H new ATOM 0 HA ASN A 7 -6.805 15.191 -6.676 1.00 75.01 H new ATOM 0 HB2 ASN A 7 -3.795 14.827 -6.382 1.00 43.45 H new ATOM 0 HB3 ASN A 7 -4.589 15.392 -7.838 1.00 43.45 H new ATOM 0 HD21 ASN A 7 -5.193 18.694 -6.677 1.00 25.01 H new ATOM 0 HD22 ASN A 7 -5.593 17.467 -7.883 1.00 25.01 H new ATOM 87 N LYS A 8 -6.986 13.038 -7.858 1.00 71.10 N ATOM 88 CA LYS A 8 -7.136 11.775 -8.572 1.00 4.31 C ATOM 89 C LYS A 8 -6.017 11.591 -9.592 1.00 42.43 C ATOM 90 O LYS A 8 -5.649 10.466 -9.930 1.00 33.33 O ATOM 91 CB LYS A 8 -8.494 11.720 -9.274 1.00 14.34 C ATOM 92 CG LYS A 8 -9.666 11.560 -8.320 1.00 4.53 C ATOM 93 CD LYS A 8 -10.831 10.846 -8.983 1.00 13.12 C ATOM 94 CE LYS A 8 -11.986 10.645 -8.013 1.00 62.32 C ATOM 95 NZ LYS A 8 -13.252 10.309 -8.721 1.00 32.41 N ATOM 0 H LYS A 8 -7.717 13.722 -8.053 1.00 71.10 H new ATOM 0 HA LYS A 8 -7.078 10.966 -7.844 1.00 4.31 H new ATOM 0 HB2 LYS A 8 -8.631 12.632 -9.854 1.00 14.34 H new ATOM 0 HB3 LYS A 8 -8.495 10.890 -9.980 1.00 14.34 H new ATOM 0 HG2 LYS A 8 -9.347 10.999 -7.441 1.00 4.53 H new ATOM 0 HG3 LYS A 8 -9.990 12.541 -7.972 1.00 4.53 H new ATOM 0 HD2 LYS A 8 -11.172 11.424 -9.842 1.00 13.12 H new ATOM 0 HD3 LYS A 8 -10.499 9.879 -9.361 1.00 13.12 H new ATOM 0 HE2 LYS A 8 -11.738 9.847 -7.313 1.00 62.32 H new ATOM 0 HE3 LYS A 8 -12.128 11.552 -7.425 1.00 62.32 H new ATOM 0 HZ1 LYS A 8 -14.015 10.180 -8.026 1.00 32.41 H new ATOM 0 HZ2 LYS A 8 -13.502 11.082 -9.370 1.00 32.41 H new ATOM 0 HZ3 LYS A 8 -13.124 9.430 -9.262 1.00 32.41 H new ATOM 109 N CYS A 9 -5.478 12.704 -10.079 1.00 42.05 N ATOM 110 CA CYS A 9 -4.400 12.666 -11.061 1.00 11.25 C ATOM 111 C CYS A 9 -4.869 12.015 -12.359 1.00 2.33 C ATOM 112 O CYS A 9 -4.708 10.811 -12.554 1.00 35.40 O ATOM 113 CB CYS A 9 -3.198 11.903 -10.500 1.00 13.53 C ATOM 114 SG CYS A 9 -1.585 12.575 -11.015 1.00 71.55 S ATOM 0 H CYS A 9 -5.770 13.643 -9.810 1.00 42.05 H new ATOM 0 HA CYS A 9 -4.102 13.692 -11.277 1.00 11.25 H new ATOM 0 HB2 CYS A 9 -3.252 11.911 -9.411 1.00 13.53 H new ATOM 0 HB3 CYS A 9 -3.263 10.862 -10.815 1.00 13.53 H new ATOM 119 N TRP A 10 -5.448 12.821 -13.242 1.00 23.41 N ATOM 120 CA TRP A 10 -5.940 12.323 -14.522 1.00 4.32 C ATOM 121 C TRP A 10 -4.789 11.837 -15.395 1.00 63.34 C ATOM 122 O TRP A 10 -3.637 11.810 -14.962 1.00 51.24 O ATOM 123 CB TRP A 10 -6.722 13.417 -15.250 1.00 52.05 C ATOM 124 CG TRP A 10 -8.186 13.119 -15.372 1.00 11.31 C ATOM 125 CD1 TRP A 10 -8.992 12.567 -14.418 1.00 20.22 C ATOM 126 CD2 TRP A 10 -9.017 13.356 -16.514 1.00 0.45 C ATOM 127 NE1 TRP A 10 -10.274 12.446 -14.898 1.00 1.14 N ATOM 128 CE2 TRP A 10 -10.316 12.924 -16.181 1.00 3.25 C ATOM 129 CE3 TRP A 10 -8.791 13.893 -17.784 1.00 0.54 C ATOM 130 CZ2 TRP A 10 -11.381 13.012 -17.073 1.00 1.42 C ATOM 131 CZ3 TRP A 10 -9.849 13.980 -18.668 1.00 71.02 C ATOM 132 CH2 TRP A 10 -11.131 13.542 -18.309 1.00 40.25 C ATOM 0 H TRP A 10 -5.588 13.821 -13.096 1.00 23.41 H new ATOM 0 HA TRP A 10 -6.603 11.481 -14.326 1.00 4.32 H new ATOM 0 HB2 TRP A 10 -6.593 14.360 -14.719 1.00 52.05 H new ATOM 0 HB3 TRP A 10 -6.302 13.552 -16.247 1.00 52.05 H new ATOM 0 HD1 TRP A 10 -8.669 12.269 -13.431 1.00 20.22 H new ATOM 0 HE1 TRP A 10 -11.066 12.062 -14.382 1.00 1.14 H new ATOM 0 HE3 TRP A 10 -7.807 14.234 -18.069 1.00 0.54 H new ATOM 0 HZ2 TRP A 10 -12.369 12.674 -16.799 1.00 1.42 H new ATOM 0 HZ3 TRP A 10 -9.685 14.393 -19.653 1.00 71.02 H new ATOM 0 HH2 TRP A 10 -11.938 13.625 -19.022 1.00 40.25 H new ATOM 143 N ALA A 11 -5.108 11.453 -16.627 1.00 64.21 N ATOM 144 CA ALA A 11 -4.099 10.969 -17.562 1.00 11.31 C ATOM 145 C ALA A 11 -3.322 12.127 -18.179 1.00 12.53 C ATOM 146 O ALA A 11 -3.910 13.053 -18.738 1.00 54.42 O ATOM 147 CB ALA A 11 -4.749 10.128 -18.650 1.00 64.24 C ATOM 0 H ALA A 11 -6.057 11.468 -17.001 1.00 64.21 H new ATOM 0 HA ALA A 11 -3.395 10.347 -17.009 1.00 11.31 H new ATOM 0 HB1 ALA A 11 -3.984 9.773 -19.341 1.00 64.24 H new ATOM 0 HB2 ALA A 11 -5.253 9.274 -18.197 1.00 64.24 H new ATOM 0 HB3 ALA A 11 -5.476 10.733 -19.192 1.00 64.24 H new ATOM 153 N ILE A 12 -1.999 12.069 -18.072 1.00 50.42 N ATOM 154 CA ILE A 12 -1.143 13.114 -18.620 1.00 65.23 C ATOM 155 C ILE A 12 -1.405 13.315 -20.109 1.00 11.21 C ATOM 156 O ILE A 12 -1.291 12.382 -20.902 1.00 21.31 O ATOM 157 CB ILE A 12 0.348 12.786 -18.413 1.00 71.11 C ATOM 158 CG1 ILE A 12 0.633 12.521 -16.933 1.00 44.14 C ATOM 159 CG2 ILE A 12 1.217 13.922 -18.931 1.00 1.12 C ATOM 160 CD1 ILE A 12 2.079 12.178 -16.649 1.00 31.21 C ATOM 0 H ILE A 12 -1.497 11.310 -17.611 1.00 50.42 H new ATOM 0 HA ILE A 12 -1.383 14.032 -18.084 1.00 65.23 H new ATOM 0 HB ILE A 12 0.589 11.885 -18.977 1.00 71.11 H new ATOM 0 HG12 ILE A 12 0.357 13.402 -16.354 1.00 44.14 H new ATOM 0 HG13 ILE A 12 -0.000 11.703 -16.590 1.00 44.14 H new ATOM 0 HG21 ILE A 12 2.268 13.675 -18.778 1.00 1.12 H new ATOM 0 HG22 ILE A 12 1.030 14.067 -19.995 1.00 1.12 H new ATOM 0 HG23 ILE A 12 0.977 14.839 -18.392 1.00 1.12 H new ATOM 0 HD11 ILE A 12 2.208 12.003 -15.581 1.00 31.21 H new ATOM 0 HD12 ILE A 12 2.355 11.279 -17.200 1.00 31.21 H new ATOM 0 HD13 ILE A 12 2.717 13.005 -16.961 1.00 31.21 H new ATOM 172 N GLY A 13 -1.756 14.542 -20.482 1.00 12.32 N ATOM 173 CA GLY A 13 -2.028 14.845 -21.875 1.00 3.12 C ATOM 174 C GLY A 13 -3.473 15.235 -22.112 1.00 72.33 C ATOM 175 O GLY A 13 -3.787 15.930 -23.079 1.00 64.14 O ATOM 0 H GLY A 13 -1.857 15.332 -19.844 1.00 12.32 H new ATOM 0 HA2 GLY A 13 -1.378 15.657 -22.201 1.00 3.12 H new ATOM 0 HA3 GLY A 13 -1.784 13.976 -22.487 1.00 3.12 H new ATOM 179 N THR A 14 -4.359 14.785 -21.229 1.00 22.14 N ATOM 180 CA THR A 14 -5.779 15.088 -21.348 1.00 33.10 C ATOM 181 C THR A 14 -6.139 16.352 -20.575 1.00 22.41 C ATOM 182 O THR A 14 -5.363 16.826 -19.744 1.00 51.34 O ATOM 183 CB THR A 14 -6.647 13.923 -20.837 1.00 33.43 C ATOM 184 OG1 THR A 14 -5.814 12.825 -20.448 1.00 1.15 O ATOM 185 CG2 THR A 14 -7.627 13.467 -21.908 1.00 10.24 C ATOM 0 H THR A 14 -4.117 14.209 -20.423 1.00 22.14 H new ATOM 0 HA THR A 14 -5.980 15.244 -22.408 1.00 33.10 H new ATOM 0 HB THR A 14 -7.213 14.273 -19.974 1.00 33.43 H new ATOM 0 HG1 THR A 14 -5.409 13.014 -19.576 1.00 1.15 H new ATOM 0 HG21 THR A 14 -8.229 12.644 -21.524 1.00 10.24 H new ATOM 0 HG22 THR A 14 -8.279 14.296 -22.181 1.00 10.24 H new ATOM 0 HG23 THR A 14 -7.076 13.134 -22.787 1.00 10.24 H new ATOM 193 N THR A 15 -7.321 16.893 -20.852 1.00 42.40 N ATOM 194 CA THR A 15 -7.783 18.103 -20.183 1.00 30.22 C ATOM 195 C THR A 15 -8.111 17.830 -18.719 1.00 54.14 C ATOM 196 O THR A 15 -8.182 16.677 -18.293 1.00 5.14 O ATOM 197 CB THR A 15 -9.028 18.688 -20.876 1.00 70.41 C ATOM 198 OG1 THR A 15 -9.163 18.133 -22.190 1.00 10.44 O ATOM 199 CG2 THR A 15 -8.935 20.203 -20.967 1.00 11.32 C ATOM 0 H THR A 15 -7.976 16.512 -21.535 1.00 42.40 H new ATOM 0 HA THR A 15 -6.970 18.827 -20.242 1.00 30.22 H new ATOM 0 HB THR A 15 -9.904 18.429 -20.281 1.00 70.41 H new ATOM 0 HG1 THR A 15 -8.415 18.431 -22.749 1.00 10.44 H new ATOM 0 HG21 THR A 15 -9.825 20.593 -21.460 1.00 11.32 H new ATOM 0 HG22 THR A 15 -8.862 20.624 -19.964 1.00 11.32 H new ATOM 0 HG23 THR A 15 -8.051 20.479 -21.542 1.00 11.32 H new ATOM 207 N CYS A 16 -8.313 18.898 -17.954 1.00 64.42 N ATOM 208 CA CYS A 16 -8.634 18.774 -16.538 1.00 32.04 C ATOM 209 C CYS A 16 -10.144 18.699 -16.327 1.00 23.20 C ATOM 210 O CYS A 16 -10.920 18.810 -17.276 1.00 64.21 O ATOM 211 CB CYS A 16 -8.058 19.957 -15.757 1.00 65.12 C ATOM 212 SG CYS A 16 -6.253 20.146 -15.920 1.00 10.13 S ATOM 0 H CYS A 16 -8.260 19.859 -18.292 1.00 64.42 H new ATOM 0 HA CYS A 16 -8.186 17.851 -16.169 1.00 32.04 H new ATOM 0 HB2 CYS A 16 -8.541 20.873 -16.097 1.00 65.12 H new ATOM 0 HB3 CYS A 16 -8.307 19.838 -14.702 1.00 65.12 H new ATOM 217 N SER A 17 -10.552 18.510 -15.076 1.00 74.24 N ATOM 218 CA SER A 17 -11.968 18.416 -14.741 1.00 14.21 C ATOM 219 C SER A 17 -12.227 18.927 -13.327 1.00 4.33 C ATOM 220 O SER A 17 -13.245 18.606 -12.715 1.00 34.20 O ATOM 221 CB SER A 17 -12.450 16.970 -14.868 1.00 61.34 C ATOM 222 OG SER A 17 -13.865 16.902 -14.875 1.00 14.15 O ATOM 0 H SER A 17 -9.923 18.419 -14.279 1.00 74.24 H new ATOM 0 HA SER A 17 -12.523 19.039 -15.442 1.00 14.21 H new ATOM 0 HB2 SER A 17 -12.057 16.532 -15.786 1.00 61.34 H new ATOM 0 HB3 SER A 17 -12.059 16.379 -14.040 1.00 61.34 H new ATOM 0 HG SER A 17 -14.222 17.450 -14.146 1.00 14.15 H new ATOM 228 N ASP A 18 -11.296 19.725 -12.814 1.00 32.11 N ATOM 229 CA ASP A 18 -11.422 20.282 -11.472 1.00 40.32 C ATOM 230 C ASP A 18 -11.718 19.186 -10.454 1.00 21.23 C ATOM 231 O ASP A 18 -11.600 17.998 -10.754 1.00 72.31 O ATOM 232 CB ASP A 18 -12.527 21.339 -11.437 1.00 42.45 C ATOM 233 CG ASP A 18 -12.473 22.272 -12.631 1.00 51.43 C ATOM 234 OD1 ASP A 18 -11.426 22.923 -12.829 1.00 43.53 O ATOM 235 OD2 ASP A 18 -13.478 22.351 -13.368 1.00 71.20 O ATOM 0 H ASP A 18 -10.447 20.000 -13.307 1.00 32.11 H new ATOM 0 HA ASP A 18 -10.473 20.750 -11.210 1.00 40.32 H new ATOM 0 HB2 ASP A 18 -13.498 20.845 -11.409 1.00 42.45 H new ATOM 0 HB3 ASP A 18 -12.440 21.922 -10.520 1.00 42.45 H new ATOM 240 N ASP A 19 -12.101 19.593 -9.249 1.00 31.34 N ATOM 241 CA ASP A 19 -12.414 18.645 -8.185 1.00 42.12 C ATOM 242 C ASP A 19 -11.244 17.696 -7.941 1.00 53.45 C ATOM 243 O ASP A 19 -11.427 16.483 -7.834 1.00 1.44 O ATOM 244 CB ASP A 19 -13.670 17.846 -8.538 1.00 4.42 C ATOM 245 CG ASP A 19 -14.346 17.261 -7.314 1.00 22.32 C ATOM 246 OD1 ASP A 19 -13.850 17.495 -6.192 1.00 4.51 O ATOM 247 OD2 ASP A 19 -15.372 16.568 -7.478 1.00 2.23 O ATOM 0 H ASP A 19 -12.202 20.573 -8.984 1.00 31.34 H new ATOM 0 HA ASP A 19 -12.597 19.210 -7.271 1.00 42.12 H new ATOM 0 HB2 ASP A 19 -14.373 18.493 -9.064 1.00 4.42 H new ATOM 0 HB3 ASP A 19 -13.404 17.041 -9.223 1.00 4.42 H new ATOM 252 N CYS A 20 -10.042 18.257 -7.857 1.00 34.33 N ATOM 253 CA CYS A 20 -8.842 17.462 -7.627 1.00 60.24 C ATOM 254 C CYS A 20 -8.589 16.510 -8.793 1.00 70.01 C ATOM 255 O CYS A 20 -7.904 15.498 -8.644 1.00 44.23 O ATOM 256 CB CYS A 20 -8.971 16.668 -6.326 1.00 13.43 C ATOM 257 SG CYS A 20 -7.807 17.183 -5.022 1.00 53.24 S ATOM 0 H CYS A 20 -9.874 19.259 -7.945 1.00 34.33 H new ATOM 0 HA CYS A 20 -7.995 18.144 -7.546 1.00 60.24 H new ATOM 0 HB2 CYS A 20 -9.989 16.770 -5.950 1.00 13.43 H new ATOM 0 HB3 CYS A 20 -8.815 15.611 -6.541 1.00 13.43 H new ATOM 262 N ASP A 21 -9.147 16.842 -9.952 1.00 63.11 N ATOM 263 CA ASP A 21 -8.981 16.018 -11.144 1.00 50.21 C ATOM 264 C ASP A 21 -7.503 15.776 -11.436 1.00 55.34 C ATOM 265 O ASP A 21 -7.041 14.635 -11.449 1.00 42.23 O ATOM 266 CB ASP A 21 -9.649 16.685 -12.348 1.00 33.34 C ATOM 267 CG ASP A 21 -9.154 16.126 -13.667 1.00 55.43 C ATOM 268 OD1 ASP A 21 -8.038 16.496 -14.086 1.00 50.43 O ATOM 269 OD2 ASP A 21 -9.884 15.320 -14.282 1.00 11.02 O ATOM 0 H ASP A 21 -9.718 17.676 -10.092 1.00 63.11 H new ATOM 0 HA ASP A 21 -9.459 15.056 -10.960 1.00 50.21 H new ATOM 0 HB2 ASP A 21 -10.729 16.550 -12.282 1.00 33.34 H new ATOM 0 HB3 ASP A 21 -9.459 17.758 -12.317 1.00 33.34 H new ATOM 274 N CYS A 22 -6.767 16.857 -11.672 1.00 15.43 N ATOM 275 CA CYS A 22 -5.343 16.764 -11.966 1.00 24.14 C ATOM 276 C CYS A 22 -4.527 16.675 -10.679 1.00 64.43 C ATOM 277 O CYS A 22 -5.061 16.824 -9.580 1.00 72.31 O ATOM 278 CB CYS A 22 -4.890 17.973 -12.787 1.00 64.51 C ATOM 279 SG CYS A 22 -3.635 17.585 -14.049 1.00 44.45 S ATOM 0 H CYS A 22 -7.134 17.808 -11.665 1.00 15.43 H new ATOM 0 HA CYS A 22 -5.176 15.856 -12.546 1.00 24.14 H new ATOM 0 HB2 CYS A 22 -5.759 18.413 -13.277 1.00 64.51 H new ATOM 0 HB3 CYS A 22 -4.489 18.728 -12.111 1.00 64.51 H new ATOM 284 N CYS A 23 -3.228 16.431 -10.824 1.00 75.45 N ATOM 285 CA CYS A 23 -2.337 16.321 -9.676 1.00 13.01 C ATOM 286 C CYS A 23 -1.910 17.701 -9.185 1.00 53.41 C ATOM 287 O CYS A 23 -2.010 18.700 -9.899 1.00 34.24 O ATOM 288 CB CYS A 23 -1.103 15.492 -10.039 1.00 14.44 C ATOM 289 SG CYS A 23 -1.144 13.783 -9.409 1.00 1.52 S ATOM 0 H CYS A 23 -2.770 16.306 -11.727 1.00 75.45 H new ATOM 0 HA CYS A 23 -2.879 15.821 -8.873 1.00 13.01 H new ATOM 0 HB2 CYS A 23 -1.002 15.466 -11.124 1.00 14.44 H new ATOM 0 HB3 CYS A 23 -0.216 15.991 -9.649 1.00 14.44 H new ATOM 294 N PRO A 24 -1.422 17.761 -7.937 1.00 71.42 N ATOM 295 CA PRO A 24 -0.969 19.012 -7.323 1.00 12.20 C ATOM 296 C PRO A 24 0.315 19.537 -7.955 1.00 64.43 C ATOM 297 O PRO A 24 0.410 20.713 -8.305 1.00 21.41 O ATOM 298 CB PRO A 24 -0.726 18.623 -5.863 1.00 32.04 C ATOM 299 CG PRO A 24 -0.446 17.160 -5.902 1.00 42.40 C ATOM 300 CD PRO A 24 -1.274 16.610 -7.030 1.00 11.20 C ATOM 0 HA PRO A 24 -1.696 19.814 -7.450 1.00 12.20 H new ATOM 0 HB2 PRO A 24 0.113 19.176 -5.441 1.00 32.04 H new ATOM 0 HB3 PRO A 24 -1.596 18.843 -5.245 1.00 32.04 H new ATOM 0 HG2 PRO A 24 0.614 16.970 -6.068 1.00 42.40 H new ATOM 0 HG3 PRO A 24 -0.711 16.687 -4.957 1.00 42.40 H new ATOM 0 HD2 PRO A 24 -0.778 15.773 -7.521 1.00 11.20 H new ATOM 0 HD3 PRO A 24 -2.240 16.248 -6.680 1.00 11.20 H new ATOM 308 N GLU A 25 1.301 18.656 -8.099 1.00 41.33 N ATOM 309 CA GLU A 25 2.580 19.033 -8.690 1.00 23.53 C ATOM 310 C GLU A 25 2.425 19.335 -10.177 1.00 70.54 C ATOM 311 O GLU A 25 3.268 20.001 -10.778 1.00 62.04 O ATOM 312 CB GLU A 25 3.608 17.917 -8.489 1.00 73.51 C ATOM 313 CG GLU A 25 4.555 18.163 -7.327 1.00 43.23 C ATOM 314 CD GLU A 25 5.991 18.356 -7.776 1.00 71.21 C ATOM 315 OE1 GLU A 25 6.616 17.365 -8.209 1.00 54.33 O ATOM 316 OE2 GLU A 25 6.489 19.498 -7.694 1.00 42.12 O ATOM 0 H GLU A 25 1.239 17.678 -7.815 1.00 41.33 H new ATOM 0 HA GLU A 25 2.931 19.935 -8.189 1.00 23.53 H new ATOM 0 HB2 GLU A 25 3.083 16.976 -8.325 1.00 73.51 H new ATOM 0 HB3 GLU A 25 4.190 17.802 -9.403 1.00 73.51 H new ATOM 0 HG2 GLU A 25 4.228 19.046 -6.777 1.00 43.23 H new ATOM 0 HG3 GLU A 25 4.504 17.321 -6.637 1.00 43.23 H new ATOM 323 N HIS A 26 1.341 18.839 -10.766 1.00 30.21 N ATOM 324 CA HIS A 26 1.074 19.055 -12.183 1.00 42.05 C ATOM 325 C HIS A 26 0.124 20.232 -12.384 1.00 60.21 C ATOM 326 O HIS A 26 -0.201 20.949 -11.437 1.00 41.13 O ATOM 327 CB HIS A 26 0.481 17.793 -12.811 1.00 2.02 C ATOM 328 CG HIS A 26 1.353 16.584 -12.662 1.00 35.02 C ATOM 329 ND1 HIS A 26 1.892 15.908 -13.736 1.00 34.21 N ATOM 330 CD2 HIS A 26 1.779 15.931 -11.556 1.00 3.14 C ATOM 331 CE1 HIS A 26 2.611 14.890 -13.297 1.00 13.32 C ATOM 332 NE2 HIS A 26 2.559 14.882 -11.977 1.00 43.50 N ATOM 0 H HIS A 26 0.634 18.285 -10.283 1.00 30.21 H new ATOM 0 HA HIS A 26 2.019 19.286 -12.674 1.00 42.05 H new ATOM 0 HB2 HIS A 26 -0.488 17.591 -12.355 1.00 2.02 H new ATOM 0 HB3 HIS A 26 0.302 17.974 -13.871 1.00 2.02 H new ATOM 0 HD2 HIS A 26 1.548 16.187 -10.532 1.00 3.14 H new ATOM 0 HE1 HIS A 26 3.149 14.185 -13.913 1.00 13.32 H new ATOM 0 HE2 HIS A 26 3.023 14.207 -11.369 1.00 43.50 H new ATOM 340 N HIS A 27 -0.318 20.425 -13.623 1.00 3.01 N ATOM 341 CA HIS A 27 -1.231 21.515 -13.948 1.00 3.34 C ATOM 342 C HIS A 27 -1.794 21.351 -15.356 1.00 43.12 C ATOM 343 O HIS A 27 -1.489 20.380 -16.049 1.00 22.54 O ATOM 344 CB HIS A 27 -0.515 22.861 -13.825 1.00 54.13 C ATOM 345 CG HIS A 27 -1.388 23.957 -13.297 1.00 13.43 C ATOM 346 ND1 HIS A 27 -1.447 25.212 -13.865 1.00 12.53 N ATOM 347 CD2 HIS A 27 -2.242 23.981 -12.247 1.00 20.24 C ATOM 348 CE1 HIS A 27 -2.298 25.961 -13.186 1.00 11.12 C ATOM 349 NE2 HIS A 27 -2.795 25.237 -12.199 1.00 5.10 N ATOM 0 H HIS A 27 -0.059 19.841 -14.418 1.00 3.01 H new ATOM 0 HA HIS A 27 -2.059 21.486 -13.240 1.00 3.34 H new ATOM 0 HB2 HIS A 27 0.347 22.746 -13.168 1.00 54.13 H new ATOM 0 HB3 HIS A 27 -0.133 23.151 -14.804 1.00 54.13 H new ATOM 0 HD2 HIS A 27 -2.450 23.164 -11.572 1.00 20.24 H new ATOM 0 HE1 HIS A 27 -2.545 26.990 -13.401 1.00 11.12 H new ATOM 0 HE2 HIS A 27 -3.478 25.559 -11.513 1.00 5.10 H new ATOM 357 N CYS A 28 -2.617 22.307 -15.774 1.00 32.40 N ATOM 358 CA CYS A 28 -3.224 22.268 -17.099 1.00 13.11 C ATOM 359 C CYS A 28 -2.514 23.226 -18.051 1.00 3.12 C ATOM 360 O CYS A 28 -2.838 24.413 -18.111 1.00 65.30 O ATOM 361 CB CYS A 28 -4.709 22.625 -17.013 1.00 14.41 C ATOM 362 SG CYS A 28 -5.829 21.273 -17.499 1.00 62.11 S ATOM 0 H CYS A 28 -2.879 23.118 -15.214 1.00 32.40 H new ATOM 0 HA CYS A 28 -3.122 21.255 -17.488 1.00 13.11 H new ATOM 0 HB2 CYS A 28 -4.941 22.925 -15.991 1.00 14.41 H new ATOM 0 HB3 CYS A 28 -4.901 23.488 -17.650 1.00 14.41 H new ATOM 367 N HIS A 29 -1.543 22.703 -18.793 1.00 74.53 N ATOM 368 CA HIS A 29 -0.787 23.511 -19.743 1.00 71.54 C ATOM 369 C HIS A 29 -1.621 23.812 -20.985 1.00 11.11 C ATOM 370 O HIS A 29 -2.060 22.901 -21.687 1.00 62.24 O ATOM 371 CB HIS A 29 0.502 22.792 -20.143 1.00 2.40 C ATOM 372 CG HIS A 29 1.526 23.697 -20.757 1.00 30.00 C ATOM 373 ND1 HIS A 29 1.731 24.995 -20.339 1.00 23.34 N ATOM 374 CD2 HIS A 29 2.406 23.484 -21.763 1.00 23.22 C ATOM 375 CE1 HIS A 29 2.692 25.541 -21.062 1.00 3.33 C ATOM 376 NE2 HIS A 29 3.119 24.645 -21.933 1.00 42.00 N ATOM 0 H HIS A 29 -1.261 21.723 -18.755 1.00 74.53 H new ATOM 0 HA HIS A 29 -0.534 24.454 -19.259 1.00 71.54 H new ATOM 0 HB2 HIS A 29 0.931 22.316 -19.262 1.00 2.40 H new ATOM 0 HB3 HIS A 29 0.261 21.997 -20.849 1.00 2.40 H new ATOM 0 HD2 HIS A 29 2.525 22.571 -22.327 1.00 23.22 H new ATOM 0 HE1 HIS A 29 3.065 26.549 -20.958 1.00 3.33 H new ATOM 0 HE2 HIS A 29 3.858 24.792 -22.620 1.00 42.00 H new ATOM 384 N CYS A 30 -1.837 25.096 -21.249 1.00 51.31 N ATOM 385 CA CYS A 30 -2.619 25.519 -22.404 1.00 73.15 C ATOM 386 C CYS A 30 -1.717 26.098 -23.490 1.00 64.01 C ATOM 387 O CYS A 30 -0.630 26.611 -23.221 1.00 32.22 O ATOM 388 CB CYS A 30 -3.664 26.556 -21.988 1.00 31.03 C ATOM 389 SG CYS A 30 -4.580 26.122 -20.474 1.00 72.43 S ATOM 0 H CYS A 30 -1.481 25.862 -20.678 1.00 51.31 H new ATOM 0 HA CYS A 30 -3.127 24.643 -22.807 1.00 73.15 H new ATOM 0 HB2 CYS A 30 -3.169 27.515 -21.838 1.00 31.03 H new ATOM 0 HB3 CYS A 30 -4.374 26.688 -22.804 1.00 31.03 H new ATOM 394 N PRO A 31 -2.176 26.015 -24.748 1.00 1.24 N ATOM 395 CA PRO A 31 -1.427 26.526 -25.899 1.00 45.32 C ATOM 396 C PRO A 31 -1.362 28.050 -25.919 1.00 62.40 C ATOM 397 O PRO A 31 -1.739 28.709 -24.951 1.00 25.24 O ATOM 398 CB PRO A 31 -2.224 26.009 -27.099 1.00 51.31 C ATOM 399 CG PRO A 31 -3.609 25.824 -26.582 1.00 40.11 C ATOM 400 CD PRO A 31 -3.462 25.417 -25.142 1.00 33.10 C ATOM 0 HA PRO A 31 -0.388 26.198 -25.887 1.00 45.32 H new ATOM 0 HB2 PRO A 31 -2.201 26.720 -27.925 1.00 51.31 H new ATOM 0 HB3 PRO A 31 -1.813 25.072 -27.473 1.00 51.31 H new ATOM 0 HG2 PRO A 31 -4.185 26.745 -26.670 1.00 40.11 H new ATOM 0 HG3 PRO A 31 -4.139 25.061 -27.151 1.00 40.11 H new ATOM 0 HD2 PRO A 31 -4.284 25.793 -24.532 1.00 33.10 H new ATOM 0 HD3 PRO A 31 -3.452 24.333 -25.030 1.00 33.10 H new ATOM 408 N ALA A 32 -0.882 28.603 -27.028 1.00 72.53 N ATOM 409 CA ALA A 32 -0.771 30.049 -27.175 1.00 22.54 C ATOM 410 C ALA A 32 -2.146 30.696 -27.290 1.00 14.32 C ATOM 411 O ALA A 32 -3.067 30.122 -27.869 1.00 72.13 O ATOM 412 CB ALA A 32 0.080 30.392 -28.388 1.00 51.24 C ATOM 0 H ALA A 32 -0.564 28.071 -27.838 1.00 72.53 H new ATOM 0 HA ALA A 32 -0.287 30.444 -26.282 1.00 22.54 H new ATOM 0 HB1 ALA A 32 0.154 31.475 -28.486 1.00 51.24 H new ATOM 0 HB2 ALA A 32 1.077 29.969 -28.264 1.00 51.24 H new ATOM 0 HB3 ALA A 32 -0.381 29.978 -29.285 1.00 51.24 H new ATOM 418 N GLY A 33 -2.279 31.896 -26.733 1.00 51.51 N ATOM 419 CA GLY A 33 -3.546 32.602 -26.784 1.00 33.21 C ATOM 420 C GLY A 33 -4.098 32.702 -28.192 1.00 41.22 C ATOM 421 O GLY A 33 -3.528 33.385 -29.044 1.00 22.14 O ATOM 0 H GLY A 33 -1.532 32.392 -26.247 1.00 51.51 H new ATOM 0 HA2 GLY A 33 -4.269 32.090 -26.149 1.00 33.21 H new ATOM 0 HA3 GLY A 33 -3.416 33.604 -26.376 1.00 33.21 H new ATOM 425 N LYS A 34 -5.210 32.019 -28.440 1.00 71.14 N ATOM 426 CA LYS A 34 -5.840 32.033 -29.755 1.00 61.24 C ATOM 427 C LYS A 34 -6.751 33.247 -29.910 1.00 23.44 C ATOM 428 O LYS A 34 -7.594 33.291 -30.805 1.00 52.31 O ATOM 429 CB LYS A 34 -6.643 30.748 -29.973 1.00 11.45 C ATOM 430 CG LYS A 34 -6.591 30.233 -31.400 1.00 74.23 C ATOM 431 CD LYS A 34 -7.983 30.100 -31.996 1.00 31.33 C ATOM 432 CE LYS A 34 -8.338 31.302 -32.858 1.00 23.52 C ATOM 433 NZ LYS A 34 -9.088 30.904 -34.081 1.00 52.42 N ATOM 0 H LYS A 34 -5.694 31.448 -27.747 1.00 71.14 H new ATOM 0 HA LYS A 34 -5.053 32.094 -30.506 1.00 61.24 H new ATOM 0 HB2 LYS A 34 -6.265 29.976 -29.303 1.00 11.45 H new ATOM 0 HB3 LYS A 34 -7.682 30.928 -29.698 1.00 11.45 H new ATOM 0 HG2 LYS A 34 -5.996 30.911 -32.011 1.00 74.23 H new ATOM 0 HG3 LYS A 34 -6.091 29.264 -31.420 1.00 74.23 H new ATOM 0 HD2 LYS A 34 -8.038 29.192 -32.596 1.00 31.33 H new ATOM 0 HD3 LYS A 34 -8.715 29.997 -31.195 1.00 31.33 H new ATOM 0 HE2 LYS A 34 -8.937 32.002 -32.276 1.00 23.52 H new ATOM 0 HE3 LYS A 34 -7.426 31.825 -33.145 1.00 23.52 H new ATOM 0 HZ1 LYS A 34 -9.312 31.751 -34.642 1.00 52.42 H new ATOM 0 HZ2 LYS A 34 -8.506 30.256 -34.649 1.00 52.42 H new ATOM 0 HZ3 LYS A 34 -9.971 30.427 -33.807 1.00 52.42 H new ATOM 447 N TRP A 35 -6.574 34.228 -29.033 1.00 4.30 N ATOM 448 CA TRP A 35 -7.379 35.444 -29.073 1.00 72.55 C ATOM 449 C TRP A 35 -8.851 35.129 -28.830 1.00 51.20 C ATOM 450 O TRP A 35 -9.301 34.004 -29.052 1.00 40.22 O ATOM 451 CB TRP A 35 -7.211 36.147 -30.421 1.00 73.44 C ATOM 452 CG TRP A 35 -7.936 37.456 -30.503 1.00 31.12 C ATOM 453 CD1 TRP A 35 -8.880 37.814 -31.422 1.00 54.21 C ATOM 454 CD2 TRP A 35 -7.774 38.581 -29.632 1.00 61.21 C ATOM 455 NE1 TRP A 35 -9.315 39.094 -31.175 1.00 41.23 N ATOM 456 CE2 TRP A 35 -8.652 39.586 -30.082 1.00 52.01 C ATOM 457 CE3 TRP A 35 -6.974 38.836 -28.515 1.00 41.11 C ATOM 458 CZ2 TRP A 35 -8.750 40.825 -29.454 1.00 21.43 C ATOM 459 CZ3 TRP A 35 -7.072 40.066 -27.893 1.00 2.02 C ATOM 460 CH2 TRP A 35 -7.955 41.047 -28.362 1.00 42.55 C ATOM 0 H TRP A 35 -5.880 34.206 -28.285 1.00 4.30 H new ATOM 0 HA TRP A 35 -7.032 36.107 -28.280 1.00 72.55 H new ATOM 0 HB2 TRP A 35 -6.150 36.315 -30.605 1.00 73.44 H new ATOM 0 HB3 TRP A 35 -7.571 35.490 -31.213 1.00 73.44 H new ATOM 0 HD1 TRP A 35 -9.233 37.184 -32.225 1.00 54.21 H new ATOM 0 HE1 TRP A 35 -10.018 39.596 -31.718 1.00 41.23 H new ATOM 0 HE3 TRP A 35 -6.292 38.085 -28.145 1.00 41.11 H new ATOM 0 HZ2 TRP A 35 -9.429 41.583 -29.815 1.00 21.43 H new ATOM 0 HZ3 TRP A 35 -6.457 40.275 -27.030 1.00 2.02 H new ATOM 0 HH2 TRP A 35 -8.010 41.997 -27.852 1.00 42.55 H new ATOM 471 N LEU A 36 -9.597 36.129 -28.373 1.00 33.41 N ATOM 472 CA LEU A 36 -11.020 35.958 -28.100 1.00 11.35 C ATOM 473 C LEU A 36 -11.242 34.955 -26.972 1.00 3.31 C ATOM 474 O LEU A 36 -10.371 34.148 -26.646 1.00 73.34 O ATOM 475 CB LEU A 36 -11.750 35.494 -29.361 1.00 40.02 C ATOM 476 CG LEU A 36 -12.653 36.529 -30.033 1.00 74.31 C ATOM 477 CD1 LEU A 36 -12.005 37.060 -31.302 1.00 3.12 C ATOM 478 CD2 LEU A 36 -14.017 35.927 -30.341 1.00 23.42 C ATOM 0 H LEU A 36 -9.241 37.066 -28.184 1.00 33.41 H new ATOM 0 HA LEU A 36 -11.423 36.922 -27.789 1.00 11.35 H new ATOM 0 HB2 LEU A 36 -11.006 35.164 -30.087 1.00 40.02 H new ATOM 0 HB3 LEU A 36 -12.355 34.624 -29.107 1.00 40.02 H new ATOM 0 HG LEU A 36 -12.792 37.362 -29.344 1.00 74.31 H new ATOM 0 HD11 LEU A 36 -12.662 37.795 -31.766 1.00 3.12 H new ATOM 0 HD12 LEU A 36 -11.053 37.529 -31.055 1.00 3.12 H new ATOM 0 HD13 LEU A 36 -11.835 36.237 -31.996 1.00 3.12 H new ATOM 0 HD21 LEU A 36 -14.646 36.678 -30.819 1.00 23.42 H new ATOM 0 HD22 LEU A 36 -13.896 35.075 -31.010 1.00 23.42 H new ATOM 0 HD23 LEU A 36 -14.486 35.596 -29.414 1.00 23.42 H new ATOM 490 N PRO A 37 -12.435 35.005 -26.362 1.00 32.42 N ATOM 491 CA PRO A 37 -12.800 34.105 -25.263 1.00 53.42 C ATOM 492 C PRO A 37 -12.989 32.666 -25.730 1.00 41.23 C ATOM 493 O PRO A 37 -13.078 32.399 -26.928 1.00 20.52 O ATOM 494 CB PRO A 37 -14.126 34.682 -24.759 1.00 24.24 C ATOM 495 CG PRO A 37 -14.696 35.402 -25.931 1.00 51.50 C ATOM 496 CD PRO A 37 -13.520 35.942 -26.698 1.00 33.41 C ATOM 0 HA PRO A 37 -12.022 34.056 -24.501 1.00 53.42 H new ATOM 0 HB2 PRO A 37 -14.795 33.894 -24.415 1.00 24.24 H new ATOM 0 HB3 PRO A 37 -13.970 35.357 -23.918 1.00 24.24 H new ATOM 0 HG2 PRO A 37 -15.290 34.730 -26.550 1.00 51.50 H new ATOM 0 HG3 PRO A 37 -15.356 36.208 -25.610 1.00 51.50 H new ATOM 0 HD2 PRO A 37 -13.715 35.963 -27.770 1.00 33.41 H new ATOM 0 HD3 PRO A 37 -13.278 36.961 -26.398 1.00 33.41 H new ATOM 504 N GLY A 38 -13.049 31.742 -24.776 1.00 74.02 N ATOM 505 CA GLY A 38 -13.227 30.341 -25.111 1.00 15.14 C ATOM 506 C GLY A 38 -12.156 29.829 -26.052 1.00 43.02 C ATOM 507 O GLY A 38 -12.455 29.375 -27.157 1.00 61.14 O ATOM 0 H GLY A 38 -12.978 31.938 -23.778 1.00 74.02 H new ATOM 0 HA2 GLY A 38 -13.216 29.748 -24.197 1.00 15.14 H new ATOM 0 HA3 GLY A 38 -14.206 30.202 -25.570 1.00 15.14 H new ATOM 511 N LEU A 39 -10.903 29.903 -25.616 1.00 70.12 N ATOM 512 CA LEU A 39 -9.782 29.444 -26.429 1.00 3.41 C ATOM 513 C LEU A 39 -9.730 27.921 -26.475 1.00 62.31 C ATOM 514 O LEU A 39 -10.648 27.243 -26.012 1.00 40.52 O ATOM 515 CB LEU A 39 -8.466 29.994 -25.875 1.00 12.32 C ATOM 516 CG LEU A 39 -8.407 31.508 -25.665 1.00 63.24 C ATOM 517 CD1 LEU A 39 -7.281 31.871 -24.710 1.00 25.42 C ATOM 518 CD2 LEU A 39 -8.231 32.224 -26.997 1.00 25.15 C ATOM 0 H LEU A 39 -10.638 30.276 -24.705 1.00 70.12 H new ATOM 0 HA LEU A 39 -9.926 29.815 -27.444 1.00 3.41 H new ATOM 0 HB2 LEU A 39 -8.265 29.507 -24.921 1.00 12.32 H new ATOM 0 HB3 LEU A 39 -7.662 29.710 -26.554 1.00 12.32 H new ATOM 0 HG LEU A 39 -9.349 31.831 -25.222 1.00 63.24 H new ATOM 0 HD11 LEU A 39 -7.255 32.952 -24.573 1.00 25.42 H new ATOM 0 HD12 LEU A 39 -7.450 31.387 -23.748 1.00 25.42 H new ATOM 0 HD13 LEU A 39 -6.330 31.534 -25.124 1.00 25.42 H new ATOM 0 HD21 LEU A 39 -8.191 33.300 -26.829 1.00 25.15 H new ATOM 0 HD22 LEU A 39 -7.304 31.895 -27.467 1.00 25.15 H new ATOM 0 HD23 LEU A 39 -9.072 31.990 -27.650 1.00 25.15 H new ATOM 530 N PHE A 40 -8.649 27.387 -27.035 1.00 1.33 N ATOM 531 CA PHE A 40 -8.476 25.943 -27.140 1.00 52.22 C ATOM 532 C PHE A 40 -8.452 25.296 -25.759 1.00 23.05 C ATOM 533 O PHE A 40 -8.596 25.974 -24.741 1.00 51.01 O ATOM 534 CB PHE A 40 -7.184 25.616 -27.892 1.00 13.21 C ATOM 535 CG PHE A 40 -7.412 25.151 -29.302 1.00 13.22 C ATOM 536 CD1 PHE A 40 -8.153 24.008 -29.557 1.00 43.20 C ATOM 537 CD2 PHE A 40 -6.887 25.857 -30.372 1.00 1.42 C ATOM 538 CE1 PHE A 40 -8.363 23.578 -30.853 1.00 73.24 C ATOM 539 CE2 PHE A 40 -7.095 25.432 -31.670 1.00 44.14 C ATOM 540 CZ PHE A 40 -7.835 24.291 -31.911 1.00 43.34 C ATOM 0 H PHE A 40 -7.880 27.933 -27.423 1.00 1.33 H new ATOM 0 HA PHE A 40 -9.323 25.540 -27.695 1.00 52.22 H new ATOM 0 HB2 PHE A 40 -6.549 26.501 -27.908 1.00 13.21 H new ATOM 0 HB3 PHE A 40 -6.641 24.844 -27.347 1.00 13.21 H new ATOM 0 HD1 PHE A 40 -8.571 23.447 -28.734 1.00 43.20 H new ATOM 0 HD2 PHE A 40 -6.308 26.750 -30.189 1.00 1.42 H new ATOM 0 HE1 PHE A 40 -8.940 22.684 -31.039 1.00 73.24 H new ATOM 0 HE2 PHE A 40 -6.679 25.991 -32.495 1.00 44.14 H new ATOM 0 HZ PHE A 40 -8.000 23.957 -32.925 1.00 43.34 H new ATOM 550 N ARG A 41 -8.268 23.980 -25.731 1.00 75.04 N ATOM 551 CA ARG A 41 -8.227 23.240 -24.476 1.00 2.22 C ATOM 552 C ARG A 41 -6.800 23.156 -23.942 1.00 21.43 C ATOM 553 O ARG A 41 -5.863 23.663 -24.559 1.00 53.41 O ATOM 554 CB ARG A 41 -8.795 21.833 -24.669 1.00 65.13 C ATOM 555 CG ARG A 41 -10.260 21.709 -24.286 1.00 11.33 C ATOM 556 CD ARG A 41 -10.573 20.335 -23.716 1.00 24.45 C ATOM 557 NE ARG A 41 -11.643 19.667 -24.452 1.00 1.24 N ATOM 558 CZ ARG A 41 -12.268 18.580 -24.014 1.00 74.14 C ATOM 559 NH1 ARG A 41 -11.932 18.041 -22.851 1.00 33.42 N ATOM 560 NH2 ARG A 41 -13.233 18.030 -24.742 1.00 4.24 N ATOM 0 H ARG A 41 -8.145 23.404 -26.564 1.00 75.04 H new ATOM 0 HA ARG A 41 -8.839 23.773 -23.748 1.00 2.22 H new ATOM 0 HB2 ARG A 41 -8.675 21.542 -25.713 1.00 65.13 H new ATOM 0 HB3 ARG A 41 -8.212 21.130 -24.074 1.00 65.13 H new ATOM 0 HG2 ARG A 41 -10.511 22.474 -23.552 1.00 11.33 H new ATOM 0 HG3 ARG A 41 -10.883 21.891 -25.162 1.00 11.33 H new ATOM 0 HD2 ARG A 41 -9.675 19.718 -23.743 1.00 24.45 H new ATOM 0 HD3 ARG A 41 -10.860 20.434 -22.669 1.00 24.45 H new ATOM 0 HE ARG A 41 -11.926 20.056 -25.351 1.00 1.24 H new ATOM 0 HH11 ARG A 41 -11.191 18.461 -22.289 1.00 33.42 H new ATOM 0 HH12 ARG A 41 -12.414 17.206 -22.518 1.00 33.42 H new ATOM 0 HH21 ARG A 41 -13.494 18.442 -25.638 1.00 4.24 H new ATOM 0 HH22 ARG A 41 -13.713 17.195 -24.406 1.00 4.24 H new ATOM 574 N CYS A 42 -6.642 22.511 -22.790 1.00 41.33 N ATOM 575 CA CYS A 42 -5.330 22.360 -22.172 1.00 15.44 C ATOM 576 C CYS A 42 -5.000 20.887 -21.951 1.00 5.24 C ATOM 577 O CYS A 42 -5.797 20.005 -22.270 1.00 32.24 O ATOM 578 CB CYS A 42 -5.283 23.111 -20.839 1.00 62.41 C ATOM 579 SG CYS A 42 -5.982 24.792 -20.907 1.00 22.53 S ATOM 0 H CYS A 42 -7.406 22.085 -22.266 1.00 41.33 H new ATOM 0 HA CYS A 42 -4.586 22.783 -22.847 1.00 15.44 H new ATOM 0 HB2 CYS A 42 -5.825 22.534 -20.090 1.00 62.41 H new ATOM 0 HB3 CYS A 42 -4.247 23.173 -20.506 1.00 62.41 H new ATOM 584 N THR A 43 -3.817 20.628 -21.402 1.00 23.12 N ATOM 585 CA THR A 43 -3.379 19.263 -21.139 1.00 20.04 C ATOM 586 C THR A 43 -2.762 19.142 -19.750 1.00 61.40 C ATOM 587 O THR A 43 -2.081 20.054 -19.280 1.00 35.12 O ATOM 588 CB THR A 43 -2.354 18.790 -22.187 1.00 30.34 C ATOM 589 OG1 THR A 43 -1.259 19.710 -22.251 1.00 23.21 O ATOM 590 CG2 THR A 43 -3.000 18.666 -23.558 1.00 53.12 C ATOM 0 H THR A 43 -3.145 21.346 -21.131 1.00 23.12 H new ATOM 0 HA THR A 43 -4.265 18.630 -21.197 1.00 20.04 H new ATOM 0 HB THR A 43 -1.986 17.809 -21.886 1.00 30.34 H new ATOM 0 HG1 THR A 43 -0.611 19.401 -22.918 1.00 23.21 H new ATOM 0 HG21 THR A 43 -2.257 18.331 -24.281 1.00 53.12 H new ATOM 0 HG22 THR A 43 -3.814 17.943 -23.512 1.00 53.12 H new ATOM 0 HG23 THR A 43 -3.393 19.636 -23.864 1.00 53.12 H new ATOM 598 N CYS A 44 -3.003 18.009 -19.098 1.00 3.34 N ATOM 599 CA CYS A 44 -2.470 17.768 -17.762 1.00 75.30 C ATOM 600 C CYS A 44 -1.017 17.309 -17.831 1.00 4.14 C ATOM 601 O CYS A 44 -0.713 16.261 -18.400 1.00 42.41 O ATOM 602 CB CYS A 44 -3.314 16.718 -17.036 1.00 71.23 C ATOM 603 SG CYS A 44 -4.495 17.413 -15.836 1.00 21.12 S ATOM 0 H CYS A 44 -3.564 17.244 -19.473 1.00 3.34 H new ATOM 0 HA CYS A 44 -2.511 18.705 -17.207 1.00 75.30 H new ATOM 0 HB2 CYS A 44 -3.864 16.135 -17.775 1.00 71.23 H new ATOM 0 HB3 CYS A 44 -2.649 16.028 -16.517 1.00 71.23 H new ATOM 608 N GLN A 45 -0.124 18.101 -17.246 1.00 42.51 N ATOM 609 CA GLN A 45 1.298 17.777 -17.241 1.00 73.14 C ATOM 610 C GLN A 45 1.981 18.340 -15.999 1.00 75.04 C ATOM 611 O GLN A 45 1.476 19.268 -15.367 1.00 54.05 O ATOM 612 CB GLN A 45 1.972 18.324 -18.501 1.00 15.32 C ATOM 613 CG GLN A 45 1.961 17.351 -19.669 1.00 14.24 C ATOM 614 CD GLN A 45 1.312 17.934 -20.908 1.00 55.42 C ATOM 615 OE1 GLN A 45 1.668 19.025 -21.355 1.00 63.23 O ATOM 616 NE2 GLN A 45 0.352 17.209 -21.471 1.00 42.24 N ATOM 0 H GLN A 45 -0.360 18.971 -16.769 1.00 42.51 H new ATOM 0 HA GLN A 45 1.397 16.692 -17.227 1.00 73.14 H new ATOM 0 HB2 GLN A 45 1.470 19.244 -18.801 1.00 15.32 H new ATOM 0 HB3 GLN A 45 3.004 18.585 -18.267 1.00 15.32 H new ATOM 0 HG2 GLN A 45 2.985 17.059 -19.903 1.00 14.24 H new ATOM 0 HG3 GLN A 45 1.430 16.445 -19.377 1.00 14.24 H new ATOM 0 HE21 GLN A 45 0.088 16.310 -21.067 1.00 42.24 H new ATOM 0 HE22 GLN A 45 -0.122 17.551 -22.307 1.00 42.24 H new ATOM 625 N VAL A 46 3.132 17.772 -15.654 1.00 52.12 N ATOM 626 CA VAL A 46 3.885 18.218 -14.488 1.00 33.11 C ATOM 627 C VAL A 46 4.219 19.702 -14.584 1.00 43.12 C ATOM 628 O VAL A 46 4.424 20.235 -15.675 1.00 64.25 O ATOM 629 CB VAL A 46 5.191 17.418 -14.324 1.00 13.04 C ATOM 630 CG1 VAL A 46 5.949 17.356 -15.641 1.00 54.40 C ATOM 631 CG2 VAL A 46 6.055 18.028 -13.230 1.00 54.01 C ATOM 0 H VAL A 46 3.563 17.002 -16.165 1.00 52.12 H new ATOM 0 HA VAL A 46 3.251 18.047 -13.618 1.00 33.11 H new ATOM 0 HB VAL A 46 4.938 16.399 -14.030 1.00 13.04 H new ATOM 0 HG11 VAL A 46 6.869 16.787 -15.505 1.00 54.40 H new ATOM 0 HG12 VAL A 46 5.330 16.870 -16.395 1.00 54.40 H new ATOM 0 HG13 VAL A 46 6.193 18.367 -15.968 1.00 54.40 H new ATOM 0 HG21 VAL A 46 6.974 17.450 -13.127 1.00 54.01 H new ATOM 0 HG22 VAL A 46 6.301 19.057 -13.492 1.00 54.01 H new ATOM 0 HG23 VAL A 46 5.510 18.014 -12.286 1.00 54.01 H new ATOM 641 N THR A 47 4.274 20.367 -13.434 1.00 73.21 N ATOM 642 CA THR A 47 4.583 21.790 -13.388 1.00 11.31 C ATOM 643 C THR A 47 5.499 22.116 -12.214 1.00 10.21 C ATOM 644 O THR A 47 5.069 22.113 -11.061 1.00 3.51 O ATOM 645 CB THR A 47 3.303 22.640 -13.277 1.00 32.13 C ATOM 646 OG1 THR A 47 2.430 22.084 -12.287 1.00 70.53 O ATOM 647 CG2 THR A 47 2.582 22.710 -14.614 1.00 70.05 C ATOM 0 H THR A 47 4.108 19.942 -12.522 1.00 73.21 H new ATOM 0 HA THR A 47 5.092 22.033 -14.321 1.00 11.31 H new ATOM 0 HB THR A 47 3.589 23.650 -12.983 1.00 32.13 H new ATOM 0 HG1 THR A 47 2.917 21.418 -11.758 1.00 70.53 H new ATOM 0 HG21 THR A 47 1.681 23.315 -14.511 1.00 70.05 H new ATOM 0 HG22 THR A 47 3.239 23.161 -15.358 1.00 70.05 H new ATOM 0 HG23 THR A 47 2.308 21.704 -14.933 1.00 70.05 H new ATOM 655 N GLU A 48 6.763 22.397 -12.516 1.00 11.15 N ATOM 656 CA GLU A 48 7.739 22.725 -11.483 1.00 41.02 C ATOM 657 C GLU A 48 7.446 24.092 -10.871 1.00 73.14 C ATOM 658 O GLU A 48 7.732 24.333 -9.699 1.00 3.41 O ATOM 659 CB GLU A 48 9.154 22.708 -12.064 1.00 64.55 C ATOM 660 CG GLU A 48 9.453 21.475 -12.902 1.00 4.42 C ATOM 661 CD GLU A 48 10.928 21.335 -13.227 1.00 32.41 C ATOM 662 OE1 GLU A 48 11.539 22.337 -13.654 1.00 32.24 O ATOM 663 OE2 GLU A 48 11.470 20.223 -13.055 1.00 43.22 O ATOM 0 H GLU A 48 7.135 22.404 -13.466 1.00 11.15 H new ATOM 0 HA GLU A 48 7.666 21.972 -10.699 1.00 41.02 H new ATOM 0 HB2 GLU A 48 9.297 23.597 -12.678 1.00 64.55 H new ATOM 0 HB3 GLU A 48 9.874 22.765 -11.247 1.00 64.55 H new ATOM 0 HG2 GLU A 48 9.116 20.587 -12.368 1.00 4.42 H new ATOM 0 HG3 GLU A 48 8.883 21.524 -13.830 1.00 4.42 H new ATOM 670 N SER A 49 6.873 24.983 -11.675 1.00 32.44 N ATOM 671 CA SER A 49 6.544 26.327 -11.215 1.00 21.34 C ATOM 672 C SER A 49 5.528 26.279 -10.078 1.00 31.54 C ATOM 673 O SER A 49 5.230 25.211 -9.541 1.00 44.11 O ATOM 674 CB SER A 49 5.994 27.164 -12.371 1.00 35.13 C ATOM 675 OG SER A 49 6.669 26.868 -13.581 1.00 53.41 O ATOM 0 H SER A 49 6.627 24.798 -12.648 1.00 32.44 H new ATOM 0 HA SER A 49 7.458 26.791 -10.843 1.00 21.34 H new ATOM 0 HB2 SER A 49 4.928 26.971 -12.489 1.00 35.13 H new ATOM 0 HB3 SER A 49 6.102 28.224 -12.140 1.00 35.13 H new ATOM 0 HG SER A 49 6.298 27.415 -14.305 1.00 53.41 H new ATOM 681 N ASP A 50 4.999 27.442 -9.716 1.00 2.23 N ATOM 682 CA ASP A 50 4.015 27.534 -8.643 1.00 43.42 C ATOM 683 C ASP A 50 2.597 27.536 -9.205 1.00 42.15 C ATOM 684 O ASP A 50 1.750 28.322 -8.780 1.00 71.42 O ATOM 685 CB ASP A 50 4.250 28.798 -7.814 1.00 40.01 C ATOM 686 CG ASP A 50 4.211 30.058 -8.656 1.00 1.31 C ATOM 687 OD1 ASP A 50 5.253 30.408 -9.248 1.00 41.12 O ATOM 688 OD2 ASP A 50 3.139 30.695 -8.722 1.00 13.43 O ATOM 0 H ASP A 50 5.235 28.335 -10.150 1.00 2.23 H new ATOM 0 HA ASP A 50 4.131 26.661 -8.001 1.00 43.42 H new ATOM 0 HB2 ASP A 50 3.492 28.863 -7.033 1.00 40.01 H new ATOM 0 HB3 ASP A 50 5.217 28.727 -7.315 1.00 40.01 H new ATOM 693 N LYS A 51 2.346 26.652 -10.165 1.00 34.01 N ATOM 694 CA LYS A 51 1.031 26.550 -10.787 1.00 14.25 C ATOM 695 C LYS A 51 0.343 25.246 -10.395 1.00 2.00 C ATOM 696 O LYS A 51 0.684 24.177 -10.901 1.00 21.32 O ATOM 697 CB LYS A 51 1.156 26.636 -12.309 1.00 74.14 C ATOM 698 CG LYS A 51 2.029 27.784 -12.784 1.00 41.23 C ATOM 699 CD LYS A 51 1.490 28.403 -14.063 1.00 40.00 C ATOM 700 CE LYS A 51 2.615 28.875 -14.971 1.00 42.31 C ATOM 701 NZ LYS A 51 2.248 30.115 -15.710 1.00 5.44 N ATOM 0 H LYS A 51 3.036 25.996 -10.529 1.00 34.01 H new ATOM 0 HA LYS A 51 0.423 27.382 -10.431 1.00 14.25 H new ATOM 0 HB2 LYS A 51 1.567 25.699 -12.685 1.00 74.14 H new ATOM 0 HB3 LYS A 51 0.161 26.744 -12.741 1.00 74.14 H new ATOM 0 HG2 LYS A 51 2.085 28.545 -12.006 1.00 41.23 H new ATOM 0 HG3 LYS A 51 3.044 27.425 -12.952 1.00 41.23 H new ATOM 0 HD2 LYS A 51 0.877 27.673 -14.591 1.00 40.00 H new ATOM 0 HD3 LYS A 51 0.843 29.245 -13.816 1.00 40.00 H new ATOM 0 HE2 LYS A 51 3.510 29.058 -14.376 1.00 42.31 H new ATOM 0 HE3 LYS A 51 2.862 28.087 -15.683 1.00 42.31 H new ATOM 0 HZ1 LYS A 51 3.041 30.404 -16.318 1.00 5.44 H new ATOM 0 HZ2 LYS A 51 1.409 29.934 -16.298 1.00 5.44 H new ATOM 0 HZ3 LYS A 51 2.037 30.874 -15.031 1.00 5.44 H new ATOM 715 N VAL A 52 -0.628 25.342 -9.492 1.00 63.10 N ATOM 716 CA VAL A 52 -1.365 24.170 -9.035 1.00 1.12 C ATOM 717 C VAL A 52 -2.868 24.370 -9.194 1.00 61.31 C ATOM 718 O VAL A 52 -3.332 25.476 -9.468 1.00 64.31 O ATOM 719 CB VAL A 52 -1.054 23.851 -7.560 1.00 41.43 C ATOM 720 CG1 VAL A 52 0.408 23.464 -7.394 1.00 53.23 C ATOM 721 CG2 VAL A 52 -1.404 25.037 -6.674 1.00 43.31 C ATOM 0 H VAL A 52 -0.922 26.219 -9.063 1.00 63.10 H new ATOM 0 HA VAL A 52 -1.045 23.333 -9.655 1.00 1.12 H new ATOM 0 HB VAL A 52 -1.666 23.003 -7.252 1.00 41.43 H new ATOM 0 HG11 VAL A 52 0.609 23.242 -6.346 1.00 53.23 H new ATOM 0 HG12 VAL A 52 0.622 22.583 -7.999 1.00 53.23 H new ATOM 0 HG13 VAL A 52 1.042 24.289 -7.718 1.00 53.23 H new ATOM 0 HG21 VAL A 52 -1.178 24.795 -5.636 1.00 43.31 H new ATOM 0 HG22 VAL A 52 -0.819 25.905 -6.980 1.00 43.31 H new ATOM 0 HG23 VAL A 52 -2.466 25.263 -6.771 1.00 43.31 H new ATOM 731 N ASN A 53 -3.624 23.291 -9.020 1.00 33.12 N ATOM 732 CA ASN A 53 -5.076 23.347 -9.144 1.00 53.33 C ATOM 733 C ASN A 53 -5.713 23.857 -7.855 1.00 54.22 C ATOM 734 O ASN A 53 -5.041 24.009 -6.835 1.00 12.40 O ATOM 735 CB ASN A 53 -5.633 21.965 -9.490 1.00 35.24 C ATOM 736 CG ASN A 53 -4.582 21.050 -10.088 1.00 2.52 C ATOM 737 OD1 ASN A 53 -3.864 21.433 -11.012 1.00 75.45 O ATOM 738 ND2 ASN A 53 -4.486 19.835 -9.561 1.00 40.22 N ATOM 0 H ASN A 53 -3.255 22.367 -8.793 1.00 33.12 H new ATOM 0 HA ASN A 53 -5.320 24.041 -9.948 1.00 53.33 H new ATOM 0 HB2 ASN A 53 -6.041 21.505 -8.590 1.00 35.24 H new ATOM 0 HB3 ASN A 53 -6.458 22.075 -10.194 1.00 35.24 H new ATOM 0 HD21 ASN A 53 -3.796 19.176 -9.921 1.00 40.22 H new ATOM 0 HD22 ASN A 53 -5.102 19.561 -8.796 1.00 40.22 H new ATOM 745 N LYS A 54 -7.015 24.119 -7.908 1.00 40.14 N ATOM 746 CA LYS A 54 -7.745 24.610 -6.746 1.00 12.02 C ATOM 747 C LYS A 54 -7.501 23.717 -5.533 1.00 53.42 C ATOM 748 O LYS A 54 -7.533 24.180 -4.392 1.00 42.05 O ATOM 749 CB LYS A 54 -9.244 24.677 -7.050 1.00 24.01 C ATOM 750 CG LYS A 54 -9.637 25.865 -7.911 1.00 60.41 C ATOM 751 CD LYS A 54 -9.177 25.688 -9.348 1.00 64.04 C ATOM 752 CE LYS A 54 -9.721 24.404 -9.954 1.00 72.52 C ATOM 753 NZ LYS A 54 -11.190 24.270 -9.744 1.00 45.45 N ATOM 0 H LYS A 54 -7.586 23.999 -8.744 1.00 40.14 H new ATOM 0 HA LYS A 54 -7.382 25.612 -6.517 1.00 12.02 H new ATOM 0 HB2 LYS A 54 -9.546 23.758 -7.553 1.00 24.01 H new ATOM 0 HB3 LYS A 54 -9.795 24.721 -6.111 1.00 24.01 H new ATOM 0 HG2 LYS A 54 -10.719 25.990 -7.887 1.00 60.41 H new ATOM 0 HG3 LYS A 54 -9.202 26.775 -7.498 1.00 60.41 H new ATOM 0 HD2 LYS A 54 -9.505 26.540 -9.944 1.00 64.04 H new ATOM 0 HD3 LYS A 54 -8.088 25.675 -9.383 1.00 64.04 H new ATOM 0 HE2 LYS A 54 -9.504 24.386 -11.022 1.00 72.52 H new ATOM 0 HE3 LYS A 54 -9.211 23.549 -9.511 1.00 72.52 H new ATOM 0 HZ1 LYS A 54 -11.625 23.852 -10.591 1.00 45.45 H new ATOM 0 HZ2 LYS A 54 -11.369 23.656 -8.924 1.00 45.45 H new ATOM 0 HZ3 LYS A 54 -11.603 25.209 -9.570 1.00 45.45 H new ATOM 767 N CYS A 55 -7.257 22.436 -5.787 1.00 44.20 N ATOM 768 CA CYS A 55 -7.006 21.478 -4.717 1.00 1.41 C ATOM 769 C CYS A 55 -5.637 21.714 -4.086 1.00 23.02 C ATOM 770 O CYS A 55 -4.719 22.243 -4.713 1.00 51.41 O ATOM 771 CB CYS A 55 -7.093 20.048 -5.253 1.00 52.23 C ATOM 772 SG CYS A 55 -8.557 19.127 -4.681 1.00 12.52 S ATOM 0 H CYS A 55 -7.228 22.037 -6.725 1.00 44.20 H new ATOM 0 HA CYS A 55 -7.769 21.619 -3.951 1.00 1.41 H new ATOM 0 HB2 CYS A 55 -7.100 20.080 -6.343 1.00 52.23 H new ATOM 0 HB3 CYS A 55 -6.196 19.505 -4.955 1.00 52.23 H new ATOM 777 N PRO A 56 -5.494 21.311 -2.814 1.00 52.43 N ATOM 778 CA PRO A 56 -4.241 21.467 -2.070 1.00 43.23 C ATOM 779 C PRO A 56 -3.141 20.546 -2.588 1.00 11.40 C ATOM 780 O PRO A 56 -3.385 19.625 -3.367 1.00 54.14 O ATOM 781 CB PRO A 56 -4.628 21.086 -0.639 1.00 62.03 C ATOM 782 CG PRO A 56 -5.803 20.183 -0.792 1.00 51.45 C ATOM 783 CD PRO A 56 -6.546 20.673 -2.005 1.00 63.31 C ATOM 0 HA PRO A 56 -3.835 22.474 -2.162 1.00 43.23 H new ATOM 0 HB2 PRO A 56 -3.807 20.584 -0.127 1.00 62.03 H new ATOM 0 HB3 PRO A 56 -4.880 21.967 -0.049 1.00 62.03 H new ATOM 0 HG2 PRO A 56 -5.486 19.148 -0.920 1.00 51.45 H new ATOM 0 HG3 PRO A 56 -6.438 20.215 0.094 1.00 51.45 H new ATOM 0 HD2 PRO A 56 -7.024 19.854 -2.542 1.00 63.31 H new ATOM 0 HD3 PRO A 56 -7.331 21.380 -1.737 1.00 63.31 H new ATOM 791 N PRO A 57 -1.900 20.798 -2.146 1.00 11.52 N ATOM 792 CA PRO A 57 -0.738 20.002 -2.551 1.00 72.12 C ATOM 793 C PRO A 57 -0.767 18.595 -1.965 1.00 21.35 C ATOM 794 O PRO A 57 0.199 18.151 -1.344 1.00 72.12 O ATOM 795 CB PRO A 57 0.447 20.791 -1.989 1.00 53.44 C ATOM 796 CG PRO A 57 -0.117 21.554 -0.840 1.00 62.50 C ATOM 797 CD PRO A 57 -1.536 21.880 -1.216 1.00 3.24 C ATOM 0 HA PRO A 57 -0.698 19.859 -3.631 1.00 72.12 H new ATOM 0 HB2 PRO A 57 1.249 20.126 -1.667 1.00 53.44 H new ATOM 0 HB3 PRO A 57 0.869 21.460 -2.739 1.00 53.44 H new ATOM 0 HG2 PRO A 57 -0.082 20.964 0.076 1.00 62.50 H new ATOM 0 HG3 PRO A 57 0.456 22.462 -0.656 1.00 62.50 H new ATOM 0 HD2 PRO A 57 -2.189 21.897 -0.344 1.00 3.24 H new ATOM 0 HD3 PRO A 57 -1.611 22.859 -1.689 1.00 3.24 H new ATOM 805 N ALA A 58 -1.880 17.897 -2.165 1.00 54.43 N ATOM 806 CA ALA A 58 -2.033 16.539 -1.658 1.00 53.52 C ATOM 807 C ALA A 58 -1.259 15.543 -2.515 1.00 12.23 C ATOM 808 O ALA A 58 -1.715 15.148 -3.587 1.00 43.44 O ATOM 809 CB ALA A 58 -3.505 16.159 -1.603 1.00 55.23 C ATOM 0 H ALA A 58 -2.690 18.250 -2.675 1.00 54.43 H new ATOM 0 HA ALA A 58 -1.623 16.506 -0.649 1.00 53.52 H new ATOM 0 HB1 ALA A 58 -3.604 15.142 -1.223 1.00 55.23 H new ATOM 0 HB2 ALA A 58 -4.034 16.847 -0.943 1.00 55.23 H new ATOM 0 HB3 ALA A 58 -3.933 16.215 -2.604 1.00 55.23 H new ATOM 815 N GLU A 59 -0.087 15.142 -2.034 1.00 23.34 N ATOM 816 CA GLU A 59 0.751 14.192 -2.757 1.00 54.34 C ATOM 817 C GLU A 59 0.919 12.900 -1.964 1.00 34.21 C ATOM 818 O GLU A 59 1.945 12.228 -2.064 1.00 35.22 O ATOM 819 CB GLU A 59 2.121 14.806 -3.049 1.00 43.42 C ATOM 820 CG GLU A 59 2.833 15.324 -1.810 1.00 73.22 C ATOM 821 CD GLU A 59 4.267 15.730 -2.088 1.00 30.02 C ATOM 822 OE1 GLU A 59 4.486 16.890 -2.496 1.00 0.04 O ATOM 823 OE2 GLU A 59 5.170 14.889 -1.898 1.00 31.31 O ATOM 0 H GLU A 59 0.304 15.460 -1.147 1.00 23.34 H new ATOM 0 HA GLU A 59 0.258 13.957 -3.700 1.00 54.34 H new ATOM 0 HB2 GLU A 59 2.749 14.058 -3.533 1.00 43.42 H new ATOM 0 HB3 GLU A 59 1.999 15.626 -3.757 1.00 43.42 H new ATOM 0 HG2 GLU A 59 2.287 16.180 -1.413 1.00 73.22 H new ATOM 0 HG3 GLU A 59 2.820 14.553 -1.039 1.00 73.22 H new TER 830 GLU A 59