USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 483 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 21 ASN : amide:sc= 0.393 K(o=0.39,f=-14!) USER MOD Set 1.2: A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 SER N :NH3+ -161:sc= 0.664 (180deg=0.331) USER MOD Single : A 1 SER OG : rot 111:sc= 0.71 USER MOD Single : A 4 ASN : amide:sc= -0.856 K(o=-0.86,f=-3.8!) USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.0198 USER MOD Single : A 14 LYS NZ :NH3+ -132:sc= 0.981 (180deg=0.35) USER MOD Single : A 17 MET CE :methyl -153:sc= -0.511 (180deg=-3.46!) USER MOD Single : A 18 LYS NZ :NH3+ 173:sc= 1.18 (180deg=1.15) USER MOD Single : A 22 HIS : no HD1:sc= -0.24 K(o=-0.24,f=-1.6) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot -108:sc= 0.509 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -1.56 K(o=-1.6,f=-0.92) USER MOD Single : A 40 HIS : no HD1:sc= -0.703 K(o=-0.7,f=-3.6!) USER MOD Single : A 52 GLN : amide:sc= -1.06 K(o=-1.1,f=-5.4!) USER MOD Single : A 53 HIS : no HD1:sc= 0.466 K(o=0.47,f=-1.5!) USER MOD Single : A 55 ASN : amide:sc= -0.0585 X(o=-0.058,f=0.14) USER MOD Single : A 66 GLN : amide:sc= 0.202 K(o=0.2,f=-0.92) USER MOD Single : A 68 SER OG : rot -141:sc= 0.405 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 6.647 4.778 -11.727 1.00 31.21 N ATOM 2 CA SER A 1 6.372 5.642 -12.907 1.00 31.01 C ATOM 3 C SER A 1 7.477 5.515 -13.969 1.00 53.11 C ATOM 4 O SER A 1 8.546 6.111 -13.836 1.00 13.10 O ATOM 5 CB SER A 1 6.235 7.104 -12.462 1.00 55.00 C ATOM 6 OG SER A 1 5.181 7.252 -11.521 1.00 31.41 O ATOM 0 H1 SER A 1 5.768 4.632 -11.191 1.00 31.21 H new ATOM 0 H2 SER A 1 7.014 3.859 -12.047 1.00 31.21 H new ATOM 0 H3 SER A 1 7.352 5.238 -11.116 1.00 31.21 H new ATOM 0 HA SER A 1 5.437 5.309 -13.358 1.00 31.01 H new ATOM 0 HB2 SER A 1 7.172 7.443 -12.020 1.00 55.00 H new ATOM 0 HB3 SER A 1 6.044 7.736 -13.330 1.00 55.00 H new ATOM 0 HG SER A 1 5.556 7.463 -10.641 1.00 31.41 H new ATOM 14 N ASP A 2 7.222 4.732 -15.023 1.00 72.05 N ATOM 15 CA ASP A 2 8.210 4.526 -16.097 1.00 70.20 C ATOM 16 C ASP A 2 7.977 5.483 -17.280 1.00 40.12 C ATOM 17 O ASP A 2 8.893 6.180 -17.719 1.00 1.00 O ATOM 18 CB ASP A 2 8.164 3.074 -16.580 1.00 41.54 C ATOM 19 CG ASP A 2 8.606 2.096 -15.508 1.00 64.32 C ATOM 20 OD1 ASP A 2 9.822 1.823 -15.415 1.00 25.31 O ATOM 21 OD2 ASP A 2 7.744 1.596 -14.755 1.00 13.41 O ATOM 0 H ASP A 2 6.344 4.231 -15.159 1.00 72.05 H new ATOM 0 HA ASP A 2 9.196 4.742 -15.686 1.00 70.20 H new ATOM 0 HB2 ASP A 2 7.149 2.830 -16.895 1.00 41.54 H new ATOM 0 HB3 ASP A 2 8.804 2.964 -17.455 1.00 41.54 H new ATOM 26 N VAL A 3 6.755 5.489 -17.811 1.00 34.00 N ATOM 27 CA VAL A 3 6.380 6.425 -18.882 1.00 71.13 C ATOM 28 C VAL A 3 5.629 7.638 -18.300 1.00 24.03 C ATOM 29 O VAL A 3 5.351 8.619 -18.995 1.00 61.04 O ATOM 30 CB VAL A 3 5.498 5.721 -19.953 1.00 12.31 C ATOM 31 CG1 VAL A 3 4.124 5.353 -19.385 1.00 61.14 C ATOM 32 CG2 VAL A 3 5.364 6.583 -21.213 1.00 30.35 C ATOM 0 H VAL A 3 6.006 4.860 -17.521 1.00 34.00 H new ATOM 0 HA VAL A 3 7.296 6.771 -19.360 1.00 71.13 H new ATOM 0 HB VAL A 3 5.997 4.795 -20.236 1.00 12.31 H new ATOM 0 HG11 VAL A 3 3.531 4.863 -20.157 1.00 61.14 H new ATOM 0 HG12 VAL A 3 4.249 4.677 -18.539 1.00 61.14 H new ATOM 0 HG13 VAL A 3 3.613 6.257 -19.054 1.00 61.14 H new ATOM 0 HG21 VAL A 3 4.742 6.065 -21.944 1.00 30.35 H new ATOM 0 HG22 VAL A 3 4.903 7.536 -20.954 1.00 30.35 H new ATOM 0 HG23 VAL A 3 6.352 6.761 -21.638 1.00 30.35 H new ATOM 42 N ASN A 4 5.323 7.561 -17.005 1.00 32.42 N ATOM 43 CA ASN A 4 4.535 8.592 -16.319 1.00 44.01 C ATOM 44 C ASN A 4 5.389 9.823 -15.969 1.00 41.35 C ATOM 45 O ASN A 4 6.556 9.696 -15.584 1.00 21.22 O ATOM 46 CB ASN A 4 3.927 8.012 -15.038 1.00 45.32 C ATOM 47 CG ASN A 4 3.357 6.624 -15.251 1.00 52.23 C ATOM 48 OD1 ASN A 4 4.060 5.630 -15.111 1.00 50.44 O ATOM 49 ND2 ASN A 4 2.092 6.541 -15.602 1.00 10.12 N ATOM 0 H ASN A 4 5.611 6.789 -16.403 1.00 32.42 H new ATOM 0 HA ASN A 4 3.744 8.912 -16.998 1.00 44.01 H new ATOM 0 HB2 ASN A 4 4.690 7.974 -14.261 1.00 45.32 H new ATOM 0 HB3 ASN A 4 3.140 8.675 -14.679 1.00 45.32 H new ATOM 0 HD21 ASN A 4 1.667 5.628 -15.767 1.00 10.12 H new ATOM 0 HD22 ASN A 4 1.536 7.389 -15.709 1.00 10.12 H new ATOM 56 N GLU A 5 4.798 11.009 -16.094 1.00 51.44 N ATOM 57 CA GLU A 5 5.483 12.266 -15.749 1.00 43.20 C ATOM 58 C GLU A 5 5.043 12.785 -14.368 1.00 20.32 C ATOM 59 O GLU A 5 4.280 12.127 -13.658 1.00 4.44 O ATOM 60 CB GLU A 5 5.201 13.328 -16.821 1.00 23.25 C ATOM 61 CG GLU A 5 5.512 12.860 -18.238 1.00 74.03 C ATOM 62 CD GLU A 5 5.330 13.956 -19.276 1.00 2.12 C ATOM 63 OE1 GLU A 5 4.173 14.313 -19.580 1.00 72.42 O ATOM 64 OE2 GLU A 5 6.349 14.467 -19.795 1.00 34.04 O ATOM 0 H GLU A 5 3.844 11.133 -16.432 1.00 51.44 H new ATOM 0 HA GLU A 5 6.554 12.065 -15.708 1.00 43.20 H new ATOM 0 HB2 GLU A 5 4.152 13.619 -16.765 1.00 23.25 H new ATOM 0 HB3 GLU A 5 5.791 14.218 -16.603 1.00 23.25 H new ATOM 0 HG2 GLU A 5 6.538 12.496 -18.278 1.00 74.03 H new ATOM 0 HG3 GLU A 5 4.865 12.019 -18.488 1.00 74.03 H new ATOM 71 N CYS A 6 5.505 13.982 -14.001 1.00 52.55 N ATOM 72 CA CYS A 6 5.170 14.592 -12.694 1.00 3.22 C ATOM 73 C CYS A 6 3.735 15.151 -12.651 1.00 51.35 C ATOM 74 O CYS A 6 3.428 16.036 -11.854 1.00 43.14 O ATOM 75 CB CYS A 6 6.170 15.710 -12.360 1.00 75.10 C ATOM 76 SG CYS A 6 7.863 15.119 -12.009 1.00 74.21 S ATOM 0 H CYS A 6 6.113 14.556 -14.585 1.00 52.55 H new ATOM 0 HA CYS A 6 5.234 13.799 -11.949 1.00 3.22 H new ATOM 0 HB2 CYS A 6 6.207 16.410 -13.194 1.00 75.10 H new ATOM 0 HB3 CYS A 6 5.804 16.264 -11.495 1.00 75.10 H new ATOM 81 N LEU A 7 2.852 14.602 -13.482 1.00 15.33 N ATOM 82 CA LEU A 7 1.459 15.060 -13.564 1.00 24.32 C ATOM 83 C LEU A 7 0.506 14.174 -12.740 1.00 44.12 C ATOM 84 O LEU A 7 -0.710 14.389 -12.736 1.00 14.34 O ATOM 85 CB LEU A 7 1.021 15.107 -15.042 1.00 4.53 C ATOM 86 CG LEU A 7 1.326 13.849 -15.892 1.00 4.23 C ATOM 87 CD1 LEU A 7 0.432 12.672 -15.502 1.00 22.32 C ATOM 88 CD2 LEU A 7 1.179 14.159 -17.381 1.00 70.45 C ATOM 0 H LEU A 7 3.075 13.833 -14.114 1.00 15.33 H new ATOM 0 HA LEU A 7 1.406 16.061 -13.135 1.00 24.32 H new ATOM 0 HB2 LEU A 7 -0.053 15.289 -15.074 1.00 4.53 H new ATOM 0 HB3 LEU A 7 1.503 15.963 -15.514 1.00 4.53 H new ATOM 0 HG LEU A 7 2.358 13.561 -15.692 1.00 4.23 H new ATOM 0 HD11 LEU A 7 0.677 11.809 -16.121 1.00 22.32 H new ATOM 0 HD12 LEU A 7 0.594 12.424 -14.453 1.00 22.32 H new ATOM 0 HD13 LEU A 7 -0.613 12.943 -15.654 1.00 22.32 H new ATOM 0 HD21 LEU A 7 1.397 13.263 -17.962 1.00 70.45 H new ATOM 0 HD22 LEU A 7 0.159 14.485 -17.586 1.00 70.45 H new ATOM 0 HD23 LEU A 7 1.876 14.950 -17.658 1.00 70.45 H new ATOM 100 N THR A 8 1.067 13.181 -12.050 1.00 34.10 N ATOM 101 CA THR A 8 0.274 12.223 -11.263 1.00 62.24 C ATOM 102 C THR A 8 -0.510 12.905 -10.128 1.00 53.33 C ATOM 103 O THR A 8 -0.148 13.990 -9.662 1.00 2.33 O ATOM 104 CB THR A 8 1.166 11.106 -10.661 1.00 31.01 C ATOM 105 OG1 THR A 8 0.354 10.127 -9.991 1.00 54.11 O ATOM 106 CG2 THR A 8 2.191 11.677 -9.682 1.00 64.41 C ATOM 0 H THR A 8 2.073 13.015 -12.017 1.00 34.10 H new ATOM 0 HA THR A 8 -0.439 11.782 -11.960 1.00 62.24 H new ATOM 0 HB THR A 8 1.703 10.633 -11.483 1.00 31.01 H new ATOM 0 HG1 THR A 8 0.928 9.426 -9.617 1.00 54.11 H new ATOM 0 HG21 THR A 8 2.799 10.867 -9.279 1.00 64.41 H new ATOM 0 HG22 THR A 8 2.833 12.389 -10.201 1.00 64.41 H new ATOM 0 HG23 THR A 8 1.673 12.182 -8.867 1.00 64.41 H new ATOM 114 N ILE A 9 -1.592 12.265 -9.695 1.00 23.43 N ATOM 115 CA ILE A 9 -2.440 12.799 -8.626 1.00 33.53 C ATOM 116 C ILE A 9 -2.002 12.258 -7.251 1.00 11.02 C ATOM 117 O ILE A 9 -1.704 11.070 -7.112 1.00 1.33 O ATOM 118 CB ILE A 9 -3.931 12.444 -8.882 1.00 1.22 C ATOM 119 CG1 ILE A 9 -4.401 13.043 -10.220 1.00 43.50 C ATOM 120 CG2 ILE A 9 -4.822 12.925 -7.734 1.00 34.04 C ATOM 121 CD1 ILE A 9 -4.326 14.557 -10.275 1.00 54.10 C ATOM 0 H ILE A 9 -1.907 11.370 -10.069 1.00 23.43 H new ATOM 0 HA ILE A 9 -2.329 13.883 -8.624 1.00 33.53 H new ATOM 0 HB ILE A 9 -4.015 11.359 -8.935 1.00 1.22 H new ATOM 0 HG12 ILE A 9 -3.794 12.629 -11.025 1.00 43.50 H new ATOM 0 HG13 ILE A 9 -5.430 12.733 -10.404 1.00 43.50 H new ATOM 0 HG21 ILE A 9 -5.859 12.662 -7.943 1.00 34.04 H new ATOM 0 HG22 ILE A 9 -4.507 12.449 -6.805 1.00 34.04 H new ATOM 0 HG23 ILE A 9 -4.735 14.007 -7.635 1.00 34.04 H new ATOM 0 HD11 ILE A 9 -4.674 14.903 -11.248 1.00 54.10 H new ATOM 0 HD12 ILE A 9 -4.956 14.981 -9.493 1.00 54.10 H new ATOM 0 HD13 ILE A 9 -3.295 14.876 -10.123 1.00 54.10 H new ATOM 133 N PRO A 10 -1.946 13.122 -6.211 1.00 14.11 N ATOM 134 CA PRO A 10 -1.541 12.709 -4.849 1.00 13.14 C ATOM 135 C PRO A 10 -2.573 11.812 -4.126 1.00 63.12 C ATOM 136 O PRO A 10 -2.842 11.994 -2.936 1.00 54.32 O ATOM 137 CB PRO A 10 -1.381 14.051 -4.115 1.00 11.42 C ATOM 138 CG PRO A 10 -2.295 14.981 -4.835 1.00 70.12 C ATOM 139 CD PRO A 10 -2.235 14.571 -6.280 1.00 11.55 C ATOM 0 HA PRO A 10 -0.641 12.094 -4.875 1.00 13.14 H new ATOM 0 HB2 PRO A 10 -1.652 13.963 -3.063 1.00 11.42 H new ATOM 0 HB3 PRO A 10 -0.350 14.402 -4.150 1.00 11.42 H new ATOM 0 HG2 PRO A 10 -3.312 14.908 -4.449 1.00 70.12 H new ATOM 0 HG3 PRO A 10 -1.980 16.017 -4.708 1.00 70.12 H new ATOM 0 HD2 PRO A 10 -3.176 14.770 -6.794 1.00 11.55 H new ATOM 0 HD3 PRO A 10 -1.457 15.111 -6.819 1.00 11.55 H new ATOM 147 N GLU A 11 -3.131 10.826 -4.833 1.00 22.23 N ATOM 148 CA GLU A 11 -4.017 9.830 -4.212 1.00 51.44 C ATOM 149 C GLU A 11 -3.220 8.754 -3.454 1.00 0.41 C ATOM 150 O GLU A 11 -3.776 7.761 -3.008 1.00 33.03 O ATOM 151 CB GLU A 11 -4.947 9.181 -5.253 1.00 1.23 C ATOM 152 CG GLU A 11 -6.016 10.129 -5.786 1.00 62.13 C ATOM 153 CD GLU A 11 -7.078 9.423 -6.619 1.00 42.51 C ATOM 154 OE1 GLU A 11 -6.827 9.161 -7.812 1.00 40.21 O ATOM 155 OE2 GLU A 11 -8.173 9.133 -6.082 1.00 11.04 O ATOM 0 H GLU A 11 -2.987 10.694 -5.834 1.00 22.23 H new ATOM 0 HA GLU A 11 -4.635 10.361 -3.487 1.00 51.44 H new ATOM 0 HB2 GLU A 11 -4.348 8.816 -6.087 1.00 1.23 H new ATOM 0 HB3 GLU A 11 -5.432 8.314 -4.805 1.00 1.23 H new ATOM 0 HG2 GLU A 11 -6.496 10.634 -4.948 1.00 62.13 H new ATOM 0 HG3 GLU A 11 -5.540 10.900 -6.392 1.00 62.13 H new ATOM 162 N ALA A 12 -1.907 8.945 -3.355 1.00 31.32 N ATOM 163 CA ALA A 12 -1.053 8.130 -2.480 1.00 32.43 C ATOM 164 C ALA A 12 -0.527 8.987 -1.317 1.00 34.13 C ATOM 165 O ALA A 12 -0.456 10.212 -1.432 1.00 15.32 O ATOM 166 CB ALA A 12 0.104 7.533 -3.273 1.00 41.42 C ATOM 0 H ALA A 12 -1.402 9.664 -3.874 1.00 31.32 H new ATOM 0 HA ALA A 12 -1.644 7.311 -2.071 1.00 32.43 H new ATOM 0 HB1 ALA A 12 0.727 6.932 -2.611 1.00 41.42 H new ATOM 0 HB2 ALA A 12 -0.289 6.904 -4.072 1.00 41.42 H new ATOM 0 HB3 ALA A 12 0.702 8.336 -3.704 1.00 41.42 H new ATOM 172 N CYS A 13 -0.159 8.360 -0.199 1.00 13.43 N ATOM 173 CA CYS A 13 0.292 9.115 0.984 1.00 71.03 C ATOM 174 C CYS A 13 1.824 9.156 1.089 1.00 1.21 C ATOM 175 O CYS A 13 2.495 8.139 0.933 1.00 30.35 O ATOM 176 CB CYS A 13 -0.284 8.479 2.260 1.00 25.31 C ATOM 177 SG CYS A 13 -2.109 8.502 2.367 1.00 54.45 S ATOM 0 H CYS A 13 -0.162 7.347 -0.082 1.00 13.43 H new ATOM 0 HA CYS A 13 -0.068 10.138 0.875 1.00 71.03 H new ATOM 0 HB2 CYS A 13 0.057 7.446 2.321 1.00 25.31 H new ATOM 0 HB3 CYS A 13 0.124 9.001 3.126 1.00 25.31 H new ATOM 182 N LYS A 14 2.372 10.347 1.341 1.00 11.33 N ATOM 183 CA LYS A 14 3.803 10.497 1.640 1.00 45.45 C ATOM 184 C LYS A 14 4.090 10.172 3.117 1.00 12.42 C ATOM 185 O LYS A 14 3.572 10.837 4.015 1.00 73.41 O ATOM 186 CB LYS A 14 4.286 11.914 1.297 1.00 3.42 C ATOM 187 CG LYS A 14 5.795 12.096 1.444 1.00 64.51 C ATOM 188 CD LYS A 14 6.250 13.478 0.980 1.00 30.42 C ATOM 189 CE LYS A 14 7.766 13.633 1.052 1.00 24.13 C ATOM 190 NZ LYS A 14 8.220 14.957 0.540 1.00 10.11 N ATOM 0 H LYS A 14 1.849 11.223 1.345 1.00 11.33 H new ATOM 0 HA LYS A 14 4.353 9.788 1.021 1.00 45.45 H new ATOM 0 HB2 LYS A 14 3.998 12.149 0.272 1.00 3.42 H new ATOM 0 HB3 LYS A 14 3.777 12.629 1.943 1.00 3.42 H new ATOM 0 HG2 LYS A 14 6.078 11.952 2.487 1.00 64.51 H new ATOM 0 HG3 LYS A 14 6.311 11.330 0.865 1.00 64.51 H new ATOM 0 HD2 LYS A 14 5.916 13.645 -0.044 1.00 30.42 H new ATOM 0 HD3 LYS A 14 5.777 14.242 1.598 1.00 30.42 H new ATOM 0 HE2 LYS A 14 8.093 13.513 2.085 1.00 24.13 H new ATOM 0 HE3 LYS A 14 8.239 12.840 0.473 1.00 24.13 H new ATOM 0 HZ1 LYS A 14 9.009 14.821 -0.124 1.00 10.11 H new ATOM 0 HZ2 LYS A 14 7.433 15.428 0.051 1.00 10.11 H new ATOM 0 HZ3 LYS A 14 8.536 15.547 1.336 1.00 10.11 H new ATOM 204 N GLY A 15 4.923 9.166 3.368 1.00 54.25 N ATOM 205 CA GLY A 15 5.196 8.742 4.743 1.00 13.22 C ATOM 206 C GLY A 15 4.298 7.592 5.190 1.00 44.13 C ATOM 207 O GLY A 15 4.506 6.996 6.251 1.00 55.12 O ATOM 0 H GLY A 15 5.416 8.634 2.651 1.00 54.25 H new ATOM 0 HA2 GLY A 15 6.239 8.437 4.825 1.00 13.22 H new ATOM 0 HA3 GLY A 15 5.058 9.589 5.415 1.00 13.22 H new ATOM 211 N GLU A 16 3.287 7.294 4.381 1.00 0.13 N ATOM 212 CA GLU A 16 2.403 6.148 4.607 1.00 60.22 C ATOM 213 C GLU A 16 2.326 5.293 3.335 1.00 43.21 C ATOM 214 O GLU A 16 2.536 5.791 2.228 1.00 73.24 O ATOM 215 CB GLU A 16 0.989 6.608 5.011 1.00 32.23 C ATOM 216 CG GLU A 16 0.949 7.523 6.231 1.00 62.30 C ATOM 217 CD GLU A 16 -0.473 7.794 6.714 1.00 11.14 C ATOM 218 OE1 GLU A 16 -1.133 8.714 6.180 1.00 72.03 O ATOM 219 OE2 GLU A 16 -0.938 7.085 7.631 1.00 41.41 O ATOM 0 H GLU A 16 3.054 7.837 3.550 1.00 0.13 H new ATOM 0 HA GLU A 16 2.816 5.555 5.423 1.00 60.22 H new ATOM 0 HB2 GLU A 16 0.534 7.127 4.167 1.00 32.23 H new ATOM 0 HB3 GLU A 16 0.377 5.728 5.211 1.00 32.23 H new ATOM 0 HG2 GLU A 16 1.523 7.070 7.039 1.00 62.30 H new ATOM 0 HG3 GLU A 16 1.433 8.469 5.987 1.00 62.30 H new ATOM 226 N MET A 17 2.021 4.014 3.493 1.00 51.35 N ATOM 227 CA MET A 17 1.909 3.103 2.356 1.00 30.04 C ATOM 228 C MET A 17 0.475 3.049 1.827 1.00 51.53 C ATOM 229 O MET A 17 -0.491 3.137 2.587 1.00 42.03 O ATOM 230 CB MET A 17 2.370 1.700 2.748 1.00 62.33 C ATOM 231 CG MET A 17 3.851 1.612 3.077 1.00 12.43 C ATOM 232 SD MET A 17 4.375 -0.079 3.405 1.00 75.04 S ATOM 233 CE MET A 17 3.161 -0.556 4.631 1.00 5.43 C ATOM 0 H MET A 17 1.846 3.579 4.399 1.00 51.35 H new ATOM 0 HA MET A 17 2.553 3.483 1.563 1.00 30.04 H new ATOM 0 HB2 MET A 17 1.795 1.367 3.612 1.00 62.33 H new ATOM 0 HB3 MET A 17 2.147 1.013 1.932 1.00 62.33 H new ATOM 0 HG2 MET A 17 4.431 2.016 2.247 1.00 12.43 H new ATOM 0 HG3 MET A 17 4.066 2.232 3.947 1.00 12.43 H new ATOM 0 HE1 MET A 17 3.579 -1.330 5.275 1.00 5.43 H new ATOM 0 HE2 MET A 17 2.892 0.312 5.233 1.00 5.43 H new ATOM 0 HE3 MET A 17 2.272 -0.941 4.132 1.00 5.43 H new ATOM 243 N LYS A 18 0.357 2.902 0.517 1.00 62.41 N ATOM 244 CA LYS A 18 -0.940 2.885 -0.157 1.00 51.02 C ATOM 245 C LYS A 18 -1.482 1.449 -0.293 1.00 32.45 C ATOM 246 O LYS A 18 -0.978 0.658 -1.086 1.00 74.45 O ATOM 247 CB LYS A 18 -0.783 3.540 -1.536 1.00 34.24 C ATOM 248 CG LYS A 18 -2.051 3.572 -2.384 1.00 42.33 C ATOM 249 CD LYS A 18 -1.760 4.133 -3.775 1.00 21.45 C ATOM 250 CE LYS A 18 -2.976 4.082 -4.692 1.00 31.03 C ATOM 251 NZ LYS A 18 -2.616 4.421 -6.096 1.00 64.14 N ATOM 0 H LYS A 18 1.153 2.791 -0.111 1.00 62.41 H new ATOM 0 HA LYS A 18 -1.662 3.444 0.438 1.00 51.02 H new ATOM 0 HB2 LYS A 18 -0.431 4.562 -1.398 1.00 34.24 H new ATOM 0 HB3 LYS A 18 -0.008 3.008 -2.088 1.00 34.24 H new ATOM 0 HG2 LYS A 18 -2.461 2.566 -2.471 1.00 42.33 H new ATOM 0 HG3 LYS A 18 -2.808 4.183 -1.892 1.00 42.33 H new ATOM 0 HD2 LYS A 18 -1.421 5.165 -3.683 1.00 21.45 H new ATOM 0 HD3 LYS A 18 -0.944 3.569 -4.227 1.00 21.45 H new ATOM 0 HE2 LYS A 18 -3.416 3.085 -4.659 1.00 31.03 H new ATOM 0 HE3 LYS A 18 -3.734 4.778 -4.332 1.00 31.03 H new ATOM 0 HZ1 LYS A 18 -3.438 4.262 -6.713 1.00 64.14 H new ATOM 0 HZ2 LYS A 18 -2.330 5.420 -6.150 1.00 64.14 H new ATOM 0 HZ3 LYS A 18 -1.828 3.818 -6.407 1.00 64.14 H new ATOM 265 N CYS A 19 -2.511 1.124 0.486 1.00 72.42 N ATOM 266 CA CYS A 19 -3.135 -0.210 0.446 1.00 3.32 C ATOM 267 C CYS A 19 -4.485 -0.149 -0.277 1.00 11.31 C ATOM 268 O CYS A 19 -5.420 0.496 0.196 1.00 50.54 O ATOM 269 CB CYS A 19 -3.357 -0.751 1.867 1.00 75.44 C ATOM 270 SG CYS A 19 -1.880 -0.718 2.941 1.00 20.05 S ATOM 0 H CYS A 19 -2.936 1.764 1.157 1.00 72.42 H new ATOM 0 HA CYS A 19 -2.460 -0.875 -0.093 1.00 3.32 H new ATOM 0 HB2 CYS A 19 -4.147 -0.170 2.342 1.00 75.44 H new ATOM 0 HB3 CYS A 19 -3.715 -1.778 1.797 1.00 75.44 H new ATOM 275 N ILE A 20 -4.584 -0.821 -1.420 1.00 70.21 N ATOM 276 CA ILE A 20 -5.807 -0.786 -2.233 1.00 43.42 C ATOM 277 C ILE A 20 -6.290 -2.195 -2.604 1.00 41.13 C ATOM 278 O ILE A 20 -5.494 -3.124 -2.734 1.00 45.53 O ATOM 279 CB ILE A 20 -5.595 0.032 -3.536 1.00 53.44 C ATOM 280 CG1 ILE A 20 -4.418 -0.541 -4.348 1.00 14.34 C ATOM 281 CG2 ILE A 20 -5.369 1.510 -3.213 1.00 72.45 C ATOM 282 CD1 ILE A 20 -4.196 0.148 -5.679 1.00 52.44 C ATOM 0 H ILE A 20 -3.837 -1.397 -1.808 1.00 70.21 H new ATOM 0 HA ILE A 20 -6.568 -0.303 -1.620 1.00 43.42 H new ATOM 0 HB ILE A 20 -6.496 -0.047 -4.144 1.00 53.44 H new ATOM 0 HG12 ILE A 20 -3.508 -0.463 -3.754 1.00 14.34 H new ATOM 0 HG13 ILE A 20 -4.594 -1.602 -4.524 1.00 14.34 H new ATOM 0 HG21 ILE A 20 -5.222 2.066 -4.139 1.00 72.45 H new ATOM 0 HG22 ILE A 20 -6.238 1.904 -2.686 1.00 72.45 H new ATOM 0 HG23 ILE A 20 -4.485 1.614 -2.583 1.00 72.45 H new ATOM 0 HD11 ILE A 20 -3.351 -0.312 -6.190 1.00 52.44 H new ATOM 0 HD12 ILE A 20 -5.090 0.048 -6.294 1.00 52.44 H new ATOM 0 HD13 ILE A 20 -3.987 1.205 -5.511 1.00 52.44 H new ATOM 294 N ASN A 21 -7.602 -2.355 -2.765 1.00 70.34 N ATOM 295 CA ASN A 21 -8.164 -3.635 -3.214 1.00 21.12 C ATOM 296 C ASN A 21 -8.402 -3.625 -4.733 1.00 1.23 C ATOM 297 O ASN A 21 -8.134 -2.630 -5.411 1.00 42.03 O ATOM 298 CB ASN A 21 -9.468 -3.963 -2.463 1.00 64.03 C ATOM 299 CG ASN A 21 -10.558 -2.923 -2.657 1.00 22.45 C ATOM 300 OD1 ASN A 21 -10.621 -2.248 -3.673 1.00 54.41 O ATOM 301 ND2 ASN A 21 -11.445 -2.803 -1.692 1.00 4.14 N ATOM 0 H ASN A 21 -8.293 -1.625 -2.594 1.00 70.34 H new ATOM 0 HA ASN A 21 -7.438 -4.416 -2.986 1.00 21.12 H new ATOM 0 HB2 ASN A 21 -9.837 -4.932 -2.799 1.00 64.03 H new ATOM 0 HB3 ASN A 21 -9.251 -4.056 -1.399 1.00 64.03 H new ATOM 0 HD21 ASN A 21 -12.209 -2.133 -1.782 1.00 4.14 H new ATOM 0 HD22 ASN A 21 -11.368 -3.380 -0.854 1.00 4.14 H new ATOM 308 N HIS A 22 -8.928 -4.724 -5.263 1.00 72.24 N ATOM 309 CA HIS A 22 -9.157 -4.847 -6.707 1.00 1.22 C ATOM 310 C HIS A 22 -10.421 -4.082 -7.147 1.00 14.34 C ATOM 311 O HIS A 22 -10.685 -3.926 -8.341 1.00 1.33 O ATOM 312 CB HIS A 22 -9.251 -6.330 -7.088 1.00 53.32 C ATOM 313 CG HIS A 22 -8.063 -7.123 -6.627 1.00 51.41 C ATOM 314 ND1 HIS A 22 -8.012 -7.757 -5.405 1.00 64.54 N ATOM 315 CD2 HIS A 22 -6.868 -7.365 -7.216 1.00 44.32 C ATOM 316 CE1 HIS A 22 -6.840 -8.338 -5.259 1.00 23.20 C ATOM 317 NE2 HIS A 22 -6.125 -8.119 -6.342 1.00 34.13 N ATOM 0 H HIS A 22 -9.205 -5.542 -4.721 1.00 72.24 H new ATOM 0 HA HIS A 22 -8.314 -4.397 -7.231 1.00 1.22 H new ATOM 0 HB2 HIS A 22 -10.157 -6.755 -6.655 1.00 53.32 H new ATOM 0 HB3 HIS A 22 -9.343 -6.418 -8.171 1.00 53.32 H new ATOM 0 HD2 HIS A 22 -6.557 -7.027 -8.193 1.00 44.32 H new ATOM 0 HE1 HIS A 22 -6.519 -8.900 -4.395 1.00 23.20 H new ATOM 0 HE2 HIS A 22 -5.176 -8.454 -6.505 1.00 34.13 H new ATOM 326 N TYR A 23 -11.197 -3.605 -6.172 1.00 21.41 N ATOM 327 CA TYR A 23 -12.405 -2.815 -6.449 1.00 33.54 C ATOM 328 C TYR A 23 -12.082 -1.317 -6.597 1.00 32.14 C ATOM 329 O TYR A 23 -12.831 -0.570 -7.230 1.00 45.12 O ATOM 330 CB TYR A 23 -13.443 -3.017 -5.334 1.00 23.45 C ATOM 331 CG TYR A 23 -14.086 -4.389 -5.351 1.00 61.12 C ATOM 332 CD1 TYR A 23 -13.331 -5.528 -5.107 1.00 14.11 C ATOM 333 CD2 TYR A 23 -15.443 -4.545 -5.624 1.00 53.41 C ATOM 334 CE1 TYR A 23 -13.905 -6.779 -5.131 1.00 34.41 C ATOM 335 CE2 TYR A 23 -16.024 -5.795 -5.646 1.00 41.41 C ATOM 336 CZ TYR A 23 -15.252 -6.910 -5.402 1.00 65.45 C ATOM 337 OH TYR A 23 -15.827 -8.158 -5.424 1.00 75.35 O ATOM 0 H TYR A 23 -11.012 -3.751 -5.180 1.00 21.41 H new ATOM 0 HA TYR A 23 -12.817 -3.167 -7.395 1.00 33.54 H new ATOM 0 HB2 TYR A 23 -12.963 -2.861 -4.368 1.00 23.45 H new ATOM 0 HB3 TYR A 23 -14.220 -2.259 -5.430 1.00 23.45 H new ATOM 0 HD1 TYR A 23 -12.276 -5.431 -4.895 1.00 14.11 H new ATOM 0 HD2 TYR A 23 -16.049 -3.673 -5.821 1.00 53.41 H new ATOM 0 HE1 TYR A 23 -13.303 -7.655 -4.938 1.00 34.41 H new ATOM 0 HE2 TYR A 23 -17.079 -5.900 -5.853 1.00 41.41 H new ATOM 0 HH TYR A 23 -16.782 -8.075 -5.629 1.00 75.35 H new ATOM 347 N GLY A 24 -10.963 -0.885 -6.012 1.00 35.40 N ATOM 348 CA GLY A 24 -10.569 0.523 -6.064 1.00 1.25 C ATOM 349 C GLY A 24 -10.556 1.206 -4.693 1.00 54.21 C ATOM 350 O GLY A 24 -10.226 2.391 -4.590 1.00 71.15 O ATOM 0 H GLY A 24 -10.318 -1.486 -5.500 1.00 35.40 H new ATOM 0 HA2 GLY A 24 -9.576 0.598 -6.508 1.00 1.25 H new ATOM 0 HA3 GLY A 24 -11.253 1.059 -6.722 1.00 1.25 H new ATOM 354 N GLY A 25 -10.918 0.460 -3.644 1.00 44.42 N ATOM 355 CA GLY A 25 -10.911 0.996 -2.283 1.00 65.32 C ATOM 356 C GLY A 25 -9.523 1.445 -1.827 1.00 45.00 C ATOM 357 O GLY A 25 -8.546 0.711 -1.980 1.00 24.43 O ATOM 0 H GLY A 25 -11.218 -0.512 -3.713 1.00 44.42 H new ATOM 0 HA2 GLY A 25 -11.597 1.841 -2.227 1.00 65.32 H new ATOM 0 HA3 GLY A 25 -11.285 0.236 -1.597 1.00 65.32 H new ATOM 361 N TYR A 26 -9.447 2.638 -1.245 1.00 63.45 N ATOM 362 CA TYR A 26 -8.167 3.270 -0.900 1.00 31.24 C ATOM 363 C TYR A 26 -7.926 3.323 0.617 1.00 74.03 C ATOM 364 O TYR A 26 -8.803 3.722 1.387 1.00 50.32 O ATOM 365 CB TYR A 26 -8.141 4.688 -1.488 1.00 24.21 C ATOM 366 CG TYR A 26 -6.971 5.547 -1.037 1.00 73.44 C ATOM 367 CD1 TYR A 26 -5.667 5.235 -1.407 1.00 45.43 C ATOM 368 CD2 TYR A 26 -7.175 6.680 -0.250 1.00 2.12 C ATOM 369 CE1 TYR A 26 -4.606 6.022 -1.006 1.00 61.21 C ATOM 370 CE2 TYR A 26 -6.117 7.475 0.147 1.00 53.43 C ATOM 371 CZ TYR A 26 -4.835 7.141 -0.232 1.00 2.10 C ATOM 372 OH TYR A 26 -3.779 7.941 0.146 1.00 55.25 O ATOM 0 H TYR A 26 -10.264 3.196 -0.998 1.00 63.45 H new ATOM 0 HA TYR A 26 -7.366 2.664 -1.324 1.00 31.24 H new ATOM 0 HB2 TYR A 26 -8.121 4.614 -2.575 1.00 24.21 H new ATOM 0 HB3 TYR A 26 -9.069 5.194 -1.220 1.00 24.21 H new ATOM 0 HD1 TYR A 26 -5.482 4.364 -2.017 1.00 45.43 H new ATOM 0 HD2 TYR A 26 -8.178 6.941 0.055 1.00 2.12 H new ATOM 0 HE1 TYR A 26 -3.599 5.762 -1.297 1.00 61.21 H new ATOM 0 HE2 TYR A 26 -6.294 8.353 0.751 1.00 53.43 H new ATOM 0 HH TYR A 26 -3.606 7.823 1.103 1.00 55.25 H new ATOM 382 N LEU A 27 -6.725 2.914 1.034 1.00 53.31 N ATOM 383 CA LEU A 27 -6.298 2.994 2.440 1.00 31.01 C ATOM 384 C LEU A 27 -4.815 3.405 2.545 1.00 43.21 C ATOM 385 O LEU A 27 -4.021 3.117 1.652 1.00 14.33 O ATOM 386 CB LEU A 27 -6.502 1.638 3.139 1.00 35.21 C ATOM 387 CG LEU A 27 -7.962 1.181 3.301 1.00 52.55 C ATOM 388 CD1 LEU A 27 -8.027 -0.236 3.871 1.00 13.44 C ATOM 389 CD2 LEU A 27 -8.734 2.158 4.188 1.00 52.23 C ATOM 0 H LEU A 27 -6.020 2.519 0.411 1.00 53.31 H new ATOM 0 HA LEU A 27 -6.908 3.752 2.931 1.00 31.01 H new ATOM 0 HB2 LEU A 27 -5.963 0.876 2.576 1.00 35.21 H new ATOM 0 HB3 LEU A 27 -6.045 1.688 4.127 1.00 35.21 H new ATOM 0 HG LEU A 27 -8.429 1.170 2.316 1.00 52.55 H new ATOM 0 HD11 LEU A 27 -9.069 -0.538 3.977 1.00 13.44 H new ATOM 0 HD12 LEU A 27 -7.517 -0.923 3.196 1.00 13.44 H new ATOM 0 HD13 LEU A 27 -7.542 -0.258 4.847 1.00 13.44 H new ATOM 0 HD21 LEU A 27 -9.765 1.819 4.292 1.00 52.23 H new ATOM 0 HD22 LEU A 27 -8.267 2.204 5.172 1.00 52.23 H new ATOM 0 HD23 LEU A 27 -8.722 3.149 3.734 1.00 52.23 H new ATOM 401 N CYS A 28 -4.452 4.091 3.629 1.00 61.25 N ATOM 402 CA CYS A 28 -3.040 4.407 3.922 1.00 43.12 C ATOM 403 C CYS A 28 -2.623 3.879 5.301 1.00 74.44 C ATOM 404 O CYS A 28 -3.304 4.109 6.302 1.00 4.54 O ATOM 405 CB CYS A 28 -2.770 5.920 3.838 1.00 54.40 C ATOM 406 SG CYS A 28 -2.647 6.557 2.131 1.00 11.21 S ATOM 0 H CYS A 28 -5.111 4.442 4.324 1.00 61.25 H new ATOM 0 HA CYS A 28 -2.440 3.907 3.162 1.00 43.12 H new ATOM 0 HB2 CYS A 28 -3.568 6.451 4.357 1.00 54.40 H new ATOM 0 HB3 CYS A 28 -1.843 6.143 4.366 1.00 54.40 H new ATOM 411 N LEU A 29 -1.502 3.161 5.342 1.00 72.21 N ATOM 412 CA LEU A 29 -0.972 2.595 6.591 1.00 63.41 C ATOM 413 C LEU A 29 0.408 3.184 6.927 1.00 43.23 C ATOM 414 O LEU A 29 1.162 3.551 6.028 1.00 44.13 O ATOM 415 CB LEU A 29 -0.870 1.065 6.472 1.00 11.14 C ATOM 416 CG LEU A 29 -2.211 0.317 6.370 1.00 41.40 C ATOM 417 CD1 LEU A 29 -1.983 -1.191 6.289 1.00 34.31 C ATOM 418 CD2 LEU A 29 -3.113 0.656 7.555 1.00 2.44 C ATOM 0 H LEU A 29 -0.936 2.954 4.519 1.00 72.21 H new ATOM 0 HA LEU A 29 -1.659 2.853 7.397 1.00 63.41 H new ATOM 0 HB2 LEU A 29 -0.273 0.826 5.592 1.00 11.14 H new ATOM 0 HB3 LEU A 29 -0.328 0.686 7.338 1.00 11.14 H new ATOM 0 HG LEU A 29 -2.709 0.641 5.456 1.00 41.40 H new ATOM 0 HD11 LEU A 29 -2.944 -1.701 6.218 1.00 34.31 H new ATOM 0 HD12 LEU A 29 -1.383 -1.422 5.408 1.00 34.31 H new ATOM 0 HD13 LEU A 29 -1.459 -1.528 7.183 1.00 34.31 H new ATOM 0 HD21 LEU A 29 -4.055 0.116 7.461 1.00 2.44 H new ATOM 0 HD22 LEU A 29 -2.619 0.366 8.483 1.00 2.44 H new ATOM 0 HD23 LEU A 29 -3.309 1.728 7.568 1.00 2.44 H new ATOM 430 N PRO A 30 0.764 3.281 8.227 1.00 42.02 N ATOM 431 CA PRO A 30 2.083 3.791 8.652 1.00 30.55 C ATOM 432 C PRO A 30 3.254 3.062 7.961 1.00 71.02 C ATOM 433 O PRO A 30 3.299 1.832 7.921 1.00 2.34 O ATOM 434 CB PRO A 30 2.100 3.543 10.177 1.00 53.20 C ATOM 435 CG PRO A 30 0.952 2.620 10.441 1.00 13.45 C ATOM 436 CD PRO A 30 -0.072 2.919 9.382 1.00 0.13 C ATOM 0 HA PRO A 30 2.215 4.839 8.383 1.00 30.55 H new ATOM 0 HB2 PRO A 30 3.043 3.097 10.492 1.00 53.20 H new ATOM 0 HB3 PRO A 30 1.989 4.477 10.728 1.00 53.20 H new ATOM 0 HG2 PRO A 30 1.270 1.578 10.393 1.00 13.45 H new ATOM 0 HG3 PRO A 30 0.542 2.783 11.438 1.00 13.45 H new ATOM 0 HD2 PRO A 30 -0.703 2.055 9.172 1.00 0.13 H new ATOM 0 HD3 PRO A 30 -0.734 3.734 9.676 1.00 0.13 H new ATOM 444 N ARG A 31 4.212 3.834 7.440 1.00 61.13 N ATOM 445 CA ARG A 31 5.347 3.277 6.683 1.00 10.32 C ATOM 446 C ARG A 31 6.322 2.483 7.586 1.00 31.42 C ATOM 447 O ARG A 31 7.395 2.070 7.145 1.00 52.22 O ATOM 448 CB ARG A 31 6.093 4.414 5.965 1.00 33.10 C ATOM 449 CG ARG A 31 7.114 3.946 4.929 1.00 31.35 C ATOM 450 CD ARG A 31 7.933 5.111 4.380 1.00 43.24 C ATOM 451 NE ARG A 31 8.787 4.707 3.266 1.00 50.24 N ATOM 452 CZ ARG A 31 9.936 4.103 3.392 1.00 14.45 C ATOM 453 NH1 ARG A 31 10.412 3.809 4.561 1.00 12.20 N ATOM 454 NH2 ARG A 31 10.614 3.789 2.339 1.00 12.23 N ATOM 0 H ARG A 31 4.228 4.850 7.527 1.00 61.13 H new ATOM 0 HA ARG A 31 4.947 2.575 5.951 1.00 10.32 H new ATOM 0 HB2 ARG A 31 5.363 5.057 5.473 1.00 33.10 H new ATOM 0 HB3 ARG A 31 6.604 5.024 6.710 1.00 33.10 H new ATOM 0 HG2 ARG A 31 7.782 3.213 5.381 1.00 31.35 H new ATOM 0 HG3 ARG A 31 6.598 3.445 4.110 1.00 31.35 H new ATOM 0 HD2 ARG A 31 7.260 5.903 4.051 1.00 43.24 H new ATOM 0 HD3 ARG A 31 8.550 5.527 5.177 1.00 43.24 H new ATOM 0 HE ARG A 31 8.461 4.912 2.321 1.00 50.24 H new ATOM 0 HH11 ARG A 31 9.886 4.050 5.401 1.00 12.20 H new ATOM 0 HH12 ARG A 31 11.312 3.336 4.641 1.00 12.20 H new ATOM 0 HH21 ARG A 31 10.251 4.013 1.413 1.00 12.23 H new ATOM 0 HH22 ARG A 31 11.513 3.317 2.433 1.00 12.23 H new ATOM 468 N SER A 32 5.941 2.271 8.849 1.00 4.03 N ATOM 469 CA SER A 32 6.748 1.479 9.795 1.00 71.31 C ATOM 470 C SER A 32 7.068 0.087 9.226 1.00 11.52 C ATOM 471 O SER A 32 8.176 -0.428 9.390 1.00 73.32 O ATOM 472 CB SER A 32 6.011 1.336 11.135 1.00 31.30 C ATOM 473 OG SER A 32 6.757 0.561 12.064 1.00 62.30 O ATOM 0 H SER A 32 5.075 2.637 9.246 1.00 4.03 H new ATOM 0 HA SER A 32 7.687 2.008 9.955 1.00 71.31 H new ATOM 0 HB2 SER A 32 5.822 2.324 11.554 1.00 31.30 H new ATOM 0 HB3 SER A 32 5.040 0.870 10.969 1.00 31.30 H new ATOM 0 HG SER A 32 6.260 0.491 12.906 1.00 62.30 H new ATOM 479 N ALA A 33 6.090 -0.516 8.554 1.00 74.22 N ATOM 480 CA ALA A 33 6.295 -1.788 7.857 1.00 31.10 C ATOM 481 C ALA A 33 6.797 -1.539 6.427 1.00 45.14 C ATOM 482 O ALA A 33 6.079 -0.989 5.595 1.00 5.54 O ATOM 483 CB ALA A 33 5.000 -2.596 7.840 1.00 34.44 C ATOM 0 H ALA A 33 5.143 -0.144 8.476 1.00 74.22 H new ATOM 0 HA ALA A 33 7.052 -2.362 8.391 1.00 31.10 H new ATOM 0 HB1 ALA A 33 5.166 -3.539 7.319 1.00 34.44 H new ATOM 0 HB2 ALA A 33 4.684 -2.798 8.863 1.00 34.44 H new ATOM 0 HB3 ALA A 33 4.224 -2.029 7.325 1.00 34.44 H new ATOM 489 N ALA A 34 8.035 -1.936 6.146 1.00 51.14 N ATOM 490 CA ALA A 34 8.649 -1.675 4.839 1.00 44.02 C ATOM 491 C ALA A 34 8.313 -2.766 3.811 1.00 4.11 C ATOM 492 O ALA A 34 8.335 -3.959 4.117 1.00 2.35 O ATOM 493 CB ALA A 34 10.161 -1.541 4.988 1.00 14.30 C ATOM 0 H ALA A 34 8.635 -2.438 6.801 1.00 51.14 H new ATOM 0 HA ALA A 34 8.235 -0.739 4.465 1.00 44.02 H new ATOM 0 HB1 ALA A 34 10.607 -1.347 4.012 1.00 14.30 H new ATOM 0 HB2 ALA A 34 10.388 -0.715 5.661 1.00 14.30 H new ATOM 0 HB3 ALA A 34 10.570 -2.465 5.397 1.00 14.30 H new ATOM 499 N VAL A 35 7.995 -2.351 2.586 1.00 14.11 N ATOM 500 CA VAL A 35 7.725 -3.297 1.498 1.00 43.20 C ATOM 501 C VAL A 35 9.028 -3.933 0.963 1.00 71.40 C ATOM 502 O VAL A 35 9.599 -3.490 -0.035 1.00 54.35 O ATOM 503 CB VAL A 35 6.926 -2.630 0.342 1.00 14.11 C ATOM 504 CG1 VAL A 35 5.488 -2.345 0.776 1.00 22.33 C ATOM 505 CG2 VAL A 35 7.606 -1.339 -0.123 1.00 75.54 C ATOM 0 H VAL A 35 7.917 -1.369 2.320 1.00 14.11 H new ATOM 0 HA VAL A 35 7.108 -4.093 1.916 1.00 43.20 H new ATOM 0 HB VAL A 35 6.906 -3.326 -0.496 1.00 14.11 H new ATOM 0 HG11 VAL A 35 4.945 -1.878 -0.046 1.00 22.33 H new ATOM 0 HG12 VAL A 35 4.999 -3.280 1.050 1.00 22.33 H new ATOM 0 HG13 VAL A 35 5.493 -1.673 1.634 1.00 22.33 H new ATOM 0 HG21 VAL A 35 7.027 -0.893 -0.932 1.00 75.54 H new ATOM 0 HG22 VAL A 35 7.665 -0.638 0.710 1.00 75.54 H new ATOM 0 HG23 VAL A 35 8.611 -1.565 -0.479 1.00 75.54 H new ATOM 515 N ILE A 36 9.498 -4.970 1.656 1.00 42.21 N ATOM 516 CA ILE A 36 10.762 -5.643 1.310 1.00 41.32 C ATOM 517 C ILE A 36 10.567 -7.147 1.009 1.00 54.22 C ATOM 518 O ILE A 36 9.443 -7.608 0.803 1.00 22.35 O ATOM 519 CB ILE A 36 11.824 -5.437 2.438 1.00 34.24 C ATOM 520 CG1 ILE A 36 11.197 -5.556 3.846 1.00 63.41 C ATOM 521 CG2 ILE A 36 12.509 -4.079 2.279 1.00 24.35 C ATOM 522 CD1 ILE A 36 10.702 -6.941 4.207 1.00 15.24 C ATOM 0 H ILE A 36 9.023 -5.368 2.466 1.00 42.21 H new ATOM 0 HA ILE A 36 11.128 -5.181 0.393 1.00 41.32 H new ATOM 0 HB ILE A 36 12.567 -6.229 2.339 1.00 34.24 H new ATOM 0 HG12 ILE A 36 11.936 -5.246 4.585 1.00 63.41 H new ATOM 0 HG13 ILE A 36 10.363 -4.858 3.917 1.00 63.41 H new ATOM 0 HG21 ILE A 36 13.246 -3.948 3.071 1.00 24.35 H new ATOM 0 HG22 ILE A 36 13.006 -4.033 1.310 1.00 24.35 H new ATOM 0 HG23 ILE A 36 11.764 -3.286 2.343 1.00 24.35 H new ATOM 0 HD11 ILE A 36 10.279 -6.926 5.212 1.00 15.24 H new ATOM 0 HD12 ILE A 36 9.936 -7.251 3.496 1.00 15.24 H new ATOM 0 HD13 ILE A 36 11.534 -7.645 4.174 1.00 15.24 H new ATOM 534 N ASN A 37 11.679 -7.887 0.953 1.00 62.21 N ATOM 535 CA ASN A 37 11.671 -9.333 0.663 1.00 40.30 C ATOM 536 C ASN A 37 10.806 -10.141 1.659 1.00 61.42 C ATOM 537 O ASN A 37 10.461 -9.660 2.739 1.00 41.14 O ATOM 538 CB ASN A 37 13.118 -9.852 0.683 1.00 52.21 C ATOM 539 CG ASN A 37 13.244 -11.278 0.180 1.00 4.45 C ATOM 540 OD1 ASN A 37 13.466 -11.512 -1.002 1.00 14.23 O ATOM 541 ND2 ASN A 37 13.093 -12.239 1.067 1.00 43.44 N ATOM 0 H ASN A 37 12.612 -7.505 1.107 1.00 62.21 H new ATOM 0 HA ASN A 37 11.224 -9.472 -0.321 1.00 40.30 H new ATOM 0 HB2 ASN A 37 13.740 -9.200 0.070 1.00 52.21 H new ATOM 0 HB3 ASN A 37 13.504 -9.796 1.701 1.00 52.21 H new ATOM 0 HD21 ASN A 37 13.160 -13.215 0.778 1.00 43.44 H new ATOM 0 HD22 ASN A 37 12.909 -12.008 2.043 1.00 43.44 H new ATOM 548 N ASP A 38 10.477 -11.386 1.286 1.00 42.20 N ATOM 549 CA ASP A 38 9.636 -12.258 2.116 1.00 12.14 C ATOM 550 C ASP A 38 10.248 -12.499 3.509 1.00 65.22 C ATOM 551 O ASP A 38 11.460 -12.690 3.656 1.00 3.34 O ATOM 552 CB ASP A 38 9.388 -13.608 1.408 1.00 3.12 C ATOM 553 CG ASP A 38 10.624 -14.499 1.354 1.00 5.23 C ATOM 554 OD1 ASP A 38 11.435 -14.354 0.413 1.00 14.44 O ATOM 555 OD2 ASP A 38 10.782 -15.360 2.251 1.00 12.30 O ATOM 0 H ASP A 38 10.782 -11.812 0.411 1.00 42.20 H new ATOM 0 HA ASP A 38 8.685 -11.745 2.256 1.00 12.14 H new ATOM 0 HB2 ASP A 38 8.588 -14.139 1.924 1.00 3.12 H new ATOM 0 HB3 ASP A 38 9.041 -13.419 0.392 1.00 3.12 H new ATOM 560 N LEU A 39 9.396 -12.485 4.528 1.00 31.12 N ATOM 561 CA LEU A 39 9.820 -12.749 5.904 1.00 32.42 C ATOM 562 C LEU A 39 9.433 -14.176 6.331 1.00 25.10 C ATOM 563 O LEU A 39 8.833 -14.386 7.388 1.00 51.24 O ATOM 564 CB LEU A 39 9.200 -11.705 6.847 1.00 54.54 C ATOM 565 CG LEU A 39 9.593 -10.245 6.549 1.00 45.34 C ATOM 566 CD1 LEU A 39 8.889 -9.289 7.508 1.00 3.40 C ATOM 567 CD2 LEU A 39 11.111 -10.068 6.619 1.00 64.24 C ATOM 0 H LEU A 39 8.399 -12.292 4.429 1.00 31.12 H new ATOM 0 HA LEU A 39 10.906 -12.671 5.961 1.00 32.42 H new ATOM 0 HB2 LEU A 39 8.115 -11.791 6.797 1.00 54.54 H new ATOM 0 HB3 LEU A 39 9.492 -11.943 7.870 1.00 54.54 H new ATOM 0 HG LEU A 39 9.271 -10.005 5.536 1.00 45.34 H new ATOM 0 HD11 LEU A 39 9.181 -8.264 7.280 1.00 3.40 H new ATOM 0 HD12 LEU A 39 7.810 -9.392 7.397 1.00 3.40 H new ATOM 0 HD13 LEU A 39 9.173 -9.527 8.533 1.00 3.40 H new ATOM 0 HD21 LEU A 39 11.367 -9.030 6.405 1.00 64.24 H new ATOM 0 HD22 LEU A 39 11.462 -10.330 7.617 1.00 64.24 H new ATOM 0 HD23 LEU A 39 11.587 -10.717 5.885 1.00 64.24 H new ATOM 579 N HIS A 40 9.800 -15.160 5.503 1.00 33.15 N ATOM 580 CA HIS A 40 9.493 -16.575 5.781 1.00 73.52 C ATOM 581 C HIS A 40 10.200 -17.084 7.053 1.00 42.13 C ATOM 582 O HIS A 40 9.909 -18.174 7.546 1.00 20.33 O ATOM 583 CB HIS A 40 9.908 -17.452 4.590 1.00 13.04 C ATOM 584 CG HIS A 40 11.386 -17.714 4.508 1.00 21.12 C ATOM 585 ND1 HIS A 40 11.925 -18.982 4.578 1.00 2.11 N ATOM 586 CD2 HIS A 40 12.441 -16.873 4.365 1.00 23.24 C ATOM 587 CE1 HIS A 40 13.237 -18.911 4.485 1.00 23.23 C ATOM 588 NE2 HIS A 40 13.578 -17.647 4.354 1.00 24.14 N ATOM 0 H HIS A 40 10.310 -15.007 4.633 1.00 33.15 H new ATOM 0 HA HIS A 40 8.417 -16.642 5.940 1.00 73.52 H new ATOM 0 HB2 HIS A 40 9.384 -18.405 4.654 1.00 13.04 H new ATOM 0 HB3 HIS A 40 9.583 -16.971 3.667 1.00 13.04 H new ATOM 0 HD2 HIS A 40 12.396 -15.798 4.276 1.00 23.24 H new ATOM 0 HE1 HIS A 40 13.918 -19.749 4.512 1.00 23.23 H new ATOM 0 HE2 HIS A 40 14.532 -17.297 4.260 1.00 24.14 H new ATOM 597 N GLY A 41 11.147 -16.302 7.557 1.00 74.52 N ATOM 598 CA GLY A 41 11.918 -16.703 8.726 1.00 42.42 C ATOM 599 C GLY A 41 13.273 -16.009 8.791 1.00 44.13 C ATOM 600 O GLY A 41 13.480 -14.976 8.149 1.00 13.32 O ATOM 0 H GLY A 41 11.398 -15.390 7.176 1.00 74.52 H new ATOM 0 HA2 GLY A 41 11.351 -16.474 9.628 1.00 42.42 H new ATOM 0 HA3 GLY A 41 12.066 -17.783 8.708 1.00 42.42 H new ATOM 604 N GLU A 42 14.198 -16.582 9.553 1.00 73.22 N ATOM 605 CA GLU A 42 15.536 -16.003 9.723 1.00 44.54 C ATOM 606 C GLU A 42 16.586 -16.723 8.860 1.00 1.43 C ATOM 607 O GLU A 42 16.268 -17.651 8.113 1.00 24.53 O ATOM 608 CB GLU A 42 15.936 -16.032 11.215 1.00 24.21 C ATOM 609 CG GLU A 42 15.693 -17.369 11.927 1.00 22.20 C ATOM 610 CD GLU A 42 16.593 -18.498 11.441 1.00 31.14 C ATOM 611 OE1 GLU A 42 17.801 -18.483 11.763 1.00 73.25 O ATOM 612 OE2 GLU A 42 16.097 -19.409 10.747 1.00 24.30 O ATOM 0 H GLU A 42 14.050 -17.451 10.067 1.00 73.22 H new ATOM 0 HA GLU A 42 15.501 -14.968 9.384 1.00 44.54 H new ATOM 0 HB2 GLU A 42 16.994 -15.781 11.297 1.00 24.21 H new ATOM 0 HB3 GLU A 42 15.382 -15.253 11.739 1.00 24.21 H new ATOM 0 HG2 GLU A 42 15.844 -17.232 12.998 1.00 22.20 H new ATOM 0 HG3 GLU A 42 14.652 -17.661 11.786 1.00 22.20 H new ATOM 619 N GLY A 43 17.835 -16.275 8.962 1.00 24.24 N ATOM 620 CA GLY A 43 18.934 -16.929 8.259 1.00 14.33 C ATOM 621 C GLY A 43 18.923 -16.707 6.742 1.00 4.04 C ATOM 622 O GLY A 43 19.095 -15.578 6.274 1.00 35.11 O ATOM 0 H GLY A 43 18.110 -15.467 9.521 1.00 24.24 H new ATOM 0 HA2 GLY A 43 19.878 -16.564 8.663 1.00 14.33 H new ATOM 0 HA3 GLY A 43 18.894 -18.000 8.460 1.00 14.33 H new ATOM 626 N PRO A 44 18.745 -17.777 5.939 1.00 72.53 N ATOM 627 CA PRO A 44 18.803 -17.693 4.475 1.00 24.05 C ATOM 628 C PRO A 44 17.455 -17.350 3.799 1.00 74.34 C ATOM 629 O PRO A 44 16.432 -18.001 4.040 1.00 52.25 O ATOM 630 CB PRO A 44 19.248 -19.108 4.096 1.00 63.20 C ATOM 631 CG PRO A 44 18.618 -19.989 5.127 1.00 73.31 C ATOM 632 CD PRO A 44 18.495 -19.163 6.391 1.00 53.32 C ATOM 0 HA PRO A 44 19.460 -16.889 4.144 1.00 24.05 H new ATOM 0 HB2 PRO A 44 18.916 -19.373 3.092 1.00 63.20 H new ATOM 0 HB3 PRO A 44 20.334 -19.199 4.107 1.00 63.20 H new ATOM 0 HG2 PRO A 44 17.639 -20.335 4.794 1.00 73.31 H new ATOM 0 HG3 PRO A 44 19.227 -20.876 5.302 1.00 73.31 H new ATOM 0 HD2 PRO A 44 17.507 -19.264 6.839 1.00 53.32 H new ATOM 0 HD3 PRO A 44 19.220 -19.474 7.143 1.00 53.32 H new ATOM 640 N PRO A 45 17.429 -16.301 2.953 1.00 32.33 N ATOM 641 CA PRO A 45 16.285 -16.013 2.075 1.00 52.01 C ATOM 642 C PRO A 45 16.264 -16.944 0.838 1.00 10.00 C ATOM 643 O PRO A 45 17.312 -17.233 0.253 1.00 55.13 O ATOM 644 CB PRO A 45 16.507 -14.542 1.654 1.00 45.41 C ATOM 645 CG PRO A 45 17.675 -14.059 2.461 1.00 22.21 C ATOM 646 CD PRO A 45 18.476 -15.283 2.808 1.00 30.30 C ATOM 0 HA PRO A 45 15.330 -16.175 2.574 1.00 52.01 H new ATOM 0 HB2 PRO A 45 16.712 -14.467 0.586 1.00 45.41 H new ATOM 0 HB3 PRO A 45 15.620 -13.940 1.851 1.00 45.41 H new ATOM 0 HG2 PRO A 45 18.275 -13.349 1.892 1.00 22.21 H new ATOM 0 HG3 PRO A 45 17.340 -13.544 3.361 1.00 22.21 H new ATOM 0 HD2 PRO A 45 19.189 -15.540 2.025 1.00 30.30 H new ATOM 0 HD3 PRO A 45 19.046 -15.150 3.727 1.00 30.30 H new ATOM 654 N PRO A 46 15.075 -17.422 0.417 1.00 44.33 N ATOM 655 CA PRO A 46 14.952 -18.378 -0.704 1.00 4.34 C ATOM 656 C PRO A 46 15.252 -17.749 -2.082 1.00 15.42 C ATOM 657 O PRO A 46 15.052 -16.550 -2.284 1.00 31.00 O ATOM 658 CB PRO A 46 13.483 -18.816 -0.617 1.00 41.13 C ATOM 659 CG PRO A 46 12.785 -17.649 -0.007 1.00 74.11 C ATOM 660 CD PRO A 46 13.759 -17.060 0.981 1.00 74.02 C ATOM 0 HA PRO A 46 15.672 -19.192 -0.622 1.00 4.34 H new ATOM 0 HB2 PRO A 46 13.079 -19.051 -1.602 1.00 41.13 H new ATOM 0 HB3 PRO A 46 13.371 -19.711 -0.005 1.00 41.13 H new ATOM 0 HG2 PRO A 46 12.508 -16.918 -0.767 1.00 74.11 H new ATOM 0 HG3 PRO A 46 11.865 -17.959 0.488 1.00 74.11 H new ATOM 0 HD2 PRO A 46 13.641 -15.980 1.067 1.00 74.02 H new ATOM 0 HD3 PRO A 46 13.621 -17.476 1.979 1.00 74.02 H new ATOM 668 N PRO A 47 15.757 -18.552 -3.050 1.00 54.34 N ATOM 669 CA PRO A 47 16.014 -18.077 -4.426 1.00 32.15 C ATOM 670 C PRO A 47 14.744 -17.529 -5.100 1.00 35.44 C ATOM 671 O PRO A 47 14.783 -16.519 -5.805 1.00 54.03 O ATOM 672 CB PRO A 47 16.525 -19.333 -5.159 1.00 40.11 C ATOM 673 CG PRO A 47 16.120 -20.484 -4.298 1.00 4.12 C ATOM 674 CD PRO A 47 16.129 -19.967 -2.885 1.00 73.50 C ATOM 0 HA PRO A 47 16.723 -17.249 -4.444 1.00 32.15 H new ATOM 0 HB2 PRO A 47 16.087 -19.413 -6.154 1.00 40.11 H new ATOM 0 HB3 PRO A 47 17.607 -19.300 -5.288 1.00 40.11 H new ATOM 0 HG2 PRO A 47 15.131 -20.849 -4.574 1.00 4.12 H new ATOM 0 HG3 PRO A 47 16.811 -21.319 -4.412 1.00 4.12 H new ATOM 0 HD2 PRO A 47 15.418 -20.501 -2.255 1.00 73.50 H new ATOM 0 HD3 PRO A 47 17.109 -20.076 -2.421 1.00 73.50 H new ATOM 682 N VAL A 48 13.623 -18.211 -4.885 1.00 14.11 N ATOM 683 CA VAL A 48 12.320 -17.741 -5.363 1.00 51.23 C ATOM 684 C VAL A 48 11.427 -17.337 -4.179 1.00 11.42 C ATOM 685 O VAL A 48 10.867 -18.197 -3.493 1.00 73.52 O ATOM 686 CB VAL A 48 11.597 -18.824 -6.207 1.00 52.23 C ATOM 687 CG1 VAL A 48 10.252 -18.315 -6.724 1.00 43.22 C ATOM 688 CG2 VAL A 48 12.480 -19.276 -7.367 1.00 10.24 C ATOM 0 H VAL A 48 13.588 -19.097 -4.380 1.00 14.11 H new ATOM 0 HA VAL A 48 12.501 -16.873 -5.997 1.00 51.23 H new ATOM 0 HB VAL A 48 11.405 -19.681 -5.561 1.00 52.23 H new ATOM 0 HG11 VAL A 48 9.769 -19.096 -7.312 1.00 43.22 H new ATOM 0 HG12 VAL A 48 9.615 -18.049 -5.880 1.00 43.22 H new ATOM 0 HG13 VAL A 48 10.411 -17.436 -7.349 1.00 43.22 H new ATOM 0 HG21 VAL A 48 11.957 -20.036 -7.948 1.00 10.24 H new ATOM 0 HG22 VAL A 48 12.706 -18.422 -8.006 1.00 10.24 H new ATOM 0 HG23 VAL A 48 13.408 -19.693 -6.977 1.00 10.24 H new ATOM 698 N PRO A 49 11.294 -16.024 -3.915 1.00 43.21 N ATOM 699 CA PRO A 49 10.496 -15.520 -2.784 1.00 50.41 C ATOM 700 C PRO A 49 8.978 -15.708 -2.976 1.00 4.22 C ATOM 701 O PRO A 49 8.414 -15.298 -3.992 1.00 35.52 O ATOM 702 CB PRO A 49 10.855 -14.027 -2.742 1.00 42.53 C ATOM 703 CG PRO A 49 11.254 -13.692 -4.139 1.00 41.04 C ATOM 704 CD PRO A 49 11.916 -14.928 -4.686 1.00 74.34 C ATOM 0 HA PRO A 49 10.719 -16.060 -1.864 1.00 50.41 H new ATOM 0 HB2 PRO A 49 10.006 -13.425 -2.418 1.00 42.53 H new ATOM 0 HB3 PRO A 49 11.668 -13.835 -2.042 1.00 42.53 H new ATOM 0 HG2 PRO A 49 10.386 -13.416 -4.738 1.00 41.04 H new ATOM 0 HG3 PRO A 49 11.937 -12.842 -4.157 1.00 41.04 H new ATOM 0 HD2 PRO A 49 11.738 -15.039 -5.756 1.00 74.34 H new ATOM 0 HD3 PRO A 49 12.996 -14.901 -4.544 1.00 74.34 H new ATOM 712 N PRO A 50 8.292 -16.327 -1.988 1.00 2.24 N ATOM 713 CA PRO A 50 6.825 -16.511 -2.028 1.00 73.35 C ATOM 714 C PRO A 50 6.051 -15.191 -1.850 1.00 20.11 C ATOM 715 O PRO A 50 4.820 -15.164 -1.922 1.00 45.45 O ATOM 716 CB PRO A 50 6.560 -17.455 -0.847 1.00 30.32 C ATOM 717 CG PRO A 50 7.686 -17.197 0.097 1.00 31.23 C ATOM 718 CD PRO A 50 8.886 -16.913 -0.767 1.00 12.20 C ATOM 0 HA PRO A 50 6.491 -16.898 -2.991 1.00 73.35 H new ATOM 0 HB2 PRO A 50 5.596 -17.248 -0.382 1.00 30.32 H new ATOM 0 HB3 PRO A 50 6.542 -18.497 -1.168 1.00 30.32 H new ATOM 0 HG2 PRO A 50 7.464 -16.352 0.749 1.00 31.23 H new ATOM 0 HG3 PRO A 50 7.862 -18.059 0.741 1.00 31.23 H new ATOM 0 HD2 PRO A 50 9.576 -16.222 -0.283 1.00 12.20 H new ATOM 0 HD3 PRO A 50 9.447 -17.821 -0.988 1.00 12.20 H new ATOM 726 N ALA A 51 6.781 -14.106 -1.597 1.00 43.41 N ATOM 727 CA ALA A 51 6.183 -12.779 -1.438 1.00 14.02 C ATOM 728 C ALA A 51 7.160 -11.671 -1.860 1.00 45.34 C ATOM 729 O ALA A 51 8.117 -11.370 -1.149 1.00 63.03 O ATOM 730 CB ALA A 51 5.730 -12.569 0.007 1.00 10.51 C ATOM 0 H ALA A 51 7.796 -14.120 -1.497 1.00 43.41 H new ATOM 0 HA ALA A 51 5.313 -12.723 -2.092 1.00 14.02 H new ATOM 0 HB1 ALA A 51 5.288 -11.578 0.109 1.00 10.51 H new ATOM 0 HB2 ALA A 51 4.991 -13.325 0.270 1.00 10.51 H new ATOM 0 HB3 ALA A 51 6.588 -12.654 0.673 1.00 10.51 H new ATOM 736 N GLN A 52 6.921 -11.082 -3.030 1.00 60.45 N ATOM 737 CA GLN A 52 7.713 -9.935 -3.494 1.00 23.20 C ATOM 738 C GLN A 52 7.340 -8.678 -2.698 1.00 41.31 C ATOM 739 O GLN A 52 8.147 -7.764 -2.525 1.00 71.11 O ATOM 740 CB GLN A 52 7.493 -9.711 -4.996 1.00 20.32 C ATOM 741 CG GLN A 52 7.911 -10.900 -5.856 1.00 63.51 C ATOM 742 CD GLN A 52 9.417 -11.115 -5.907 1.00 54.31 C ATOM 743 OE1 GLN A 52 10.149 -10.764 -4.987 1.00 44.31 O ATOM 744 NE2 GLN A 52 9.887 -11.706 -6.984 1.00 43.31 N ATOM 0 H GLN A 52 6.188 -11.376 -3.676 1.00 60.45 H new ATOM 0 HA GLN A 52 8.770 -10.146 -3.330 1.00 23.20 H new ATOM 0 HB2 GLN A 52 6.439 -9.497 -5.173 1.00 20.32 H new ATOM 0 HB3 GLN A 52 8.054 -8.831 -5.310 1.00 20.32 H new ATOM 0 HG2 GLN A 52 7.436 -11.802 -5.470 1.00 63.51 H new ATOM 0 HG3 GLN A 52 7.539 -10.753 -6.870 1.00 63.51 H new ATOM 0 HE21 GLN A 52 9.251 -11.985 -7.731 1.00 43.31 H new ATOM 0 HE22 GLN A 52 10.887 -11.885 -7.072 1.00 43.31 H new ATOM 753 N HIS A 53 6.100 -8.654 -2.222 1.00 51.11 N ATOM 754 CA HIS A 53 5.623 -7.615 -1.311 1.00 21.23 C ATOM 755 C HIS A 53 5.008 -8.262 -0.053 1.00 71.01 C ATOM 756 O HIS A 53 4.121 -9.106 -0.158 1.00 30.20 O ATOM 757 CB HIS A 53 4.602 -6.706 -2.017 1.00 62.32 C ATOM 758 CG HIS A 53 5.211 -5.798 -3.051 1.00 54.41 C ATOM 759 ND1 HIS A 53 5.514 -6.201 -4.331 1.00 34.43 N ATOM 760 CD2 HIS A 53 5.573 -4.492 -2.981 1.00 12.01 C ATOM 761 CE1 HIS A 53 6.034 -5.192 -4.999 1.00 44.24 C ATOM 762 NE2 HIS A 53 6.082 -4.142 -4.207 1.00 25.40 N ATOM 0 H HIS A 53 5.396 -9.354 -2.456 1.00 51.11 H new ATOM 0 HA HIS A 53 6.467 -6.997 -1.005 1.00 21.23 H new ATOM 0 HB2 HIS A 53 3.844 -7.328 -2.494 1.00 62.32 H new ATOM 0 HB3 HIS A 53 4.092 -6.099 -1.269 1.00 62.32 H new ATOM 0 HD2 HIS A 53 5.478 -3.847 -2.120 1.00 12.01 H new ATOM 0 HE1 HIS A 53 6.366 -5.221 -6.026 1.00 44.24 H new ATOM 0 HE2 HIS A 53 6.438 -3.221 -4.462 1.00 25.40 H new ATOM 771 N PRO A 54 5.475 -7.867 1.150 1.00 5.32 N ATOM 772 CA PRO A 54 5.053 -8.471 2.437 1.00 33.43 C ATOM 773 C PRO A 54 3.525 -8.530 2.643 1.00 75.13 C ATOM 774 O PRO A 54 3.028 -9.382 3.377 1.00 0.40 O ATOM 775 CB PRO A 54 5.714 -7.572 3.502 1.00 60.30 C ATOM 776 CG PRO A 54 6.170 -6.354 2.768 1.00 20.13 C ATOM 777 CD PRO A 54 6.468 -6.803 1.367 1.00 44.44 C ATOM 0 HA PRO A 54 5.357 -9.516 2.485 1.00 33.43 H new ATOM 0 HB2 PRO A 54 5.008 -7.313 4.291 1.00 60.30 H new ATOM 0 HB3 PRO A 54 6.552 -8.080 3.979 1.00 60.30 H new ATOM 0 HG2 PRO A 54 5.400 -5.583 2.775 1.00 20.13 H new ATOM 0 HG3 PRO A 54 7.055 -5.924 3.237 1.00 20.13 H new ATOM 0 HD2 PRO A 54 6.355 -5.991 0.649 1.00 44.44 H new ATOM 0 HD3 PRO A 54 7.488 -7.175 1.269 1.00 44.44 H new ATOM 785 N ASN A 55 2.792 -7.631 1.989 1.00 63.15 N ATOM 786 CA ASN A 55 1.354 -7.450 2.251 1.00 21.33 C ATOM 787 C ASN A 55 1.063 -7.169 3.741 1.00 52.22 C ATOM 788 O ASN A 55 0.380 -7.946 4.409 1.00 25.31 O ATOM 789 CB ASN A 55 0.541 -8.668 1.773 1.00 53.04 C ATOM 790 CG ASN A 55 0.407 -8.726 0.263 1.00 42.45 C ATOM 791 OD1 ASN A 55 1.237 -9.301 -0.428 1.00 23.34 O ATOM 792 ND2 ASN A 55 -0.645 -8.129 -0.265 1.00 62.41 N ATOM 0 H ASN A 55 3.166 -7.012 1.270 1.00 63.15 H new ATOM 0 HA ASN A 55 1.043 -6.575 1.681 1.00 21.33 H new ATOM 0 HB2 ASN A 55 1.020 -9.581 2.127 1.00 53.04 H new ATOM 0 HB3 ASN A 55 -0.452 -8.635 2.221 1.00 53.04 H new ATOM 0 HD21 ASN A 55 -0.783 -8.139 -1.276 1.00 62.41 H new ATOM 0 HD22 ASN A 55 -1.320 -7.658 0.337 1.00 62.41 H new ATOM 799 N PRO A 56 1.592 -6.046 4.282 1.00 72.43 N ATOM 800 CA PRO A 56 1.249 -5.584 5.642 1.00 74.12 C ATOM 801 C PRO A 56 -0.227 -5.164 5.739 1.00 1.13 C ATOM 802 O PRO A 56 -0.797 -5.065 6.828 1.00 53.22 O ATOM 803 CB PRO A 56 2.181 -4.381 5.859 1.00 1.14 C ATOM 804 CG PRO A 56 2.511 -3.908 4.484 1.00 64.02 C ATOM 805 CD PRO A 56 2.555 -5.140 3.624 1.00 41.42 C ATOM 0 HA PRO A 56 1.376 -6.363 6.394 1.00 74.12 H new ATOM 0 HB2 PRO A 56 1.691 -3.600 6.440 1.00 1.14 H new ATOM 0 HB3 PRO A 56 3.079 -4.669 6.405 1.00 1.14 H new ATOM 0 HG2 PRO A 56 1.760 -3.206 4.122 1.00 64.02 H new ATOM 0 HG3 PRO A 56 3.468 -3.387 4.469 1.00 64.02 H new ATOM 0 HD2 PRO A 56 2.266 -4.924 2.596 1.00 41.42 H new ATOM 0 HD3 PRO A 56 3.555 -5.572 3.590 1.00 41.42 H new ATOM 813 N CYS A 57 -0.833 -4.918 4.577 1.00 1.43 N ATOM 814 CA CYS A 57 -2.249 -4.559 4.487 1.00 74.50 C ATOM 815 C CYS A 57 -3.097 -5.838 4.402 1.00 53.22 C ATOM 816 O CYS A 57 -2.757 -6.754 3.650 1.00 30.11 O ATOM 817 CB CYS A 57 -2.498 -3.695 3.237 1.00 44.31 C ATOM 818 SG CYS A 57 -1.107 -2.591 2.796 1.00 72.01 S ATOM 0 H CYS A 57 -0.359 -4.962 3.675 1.00 1.43 H new ATOM 0 HA CYS A 57 -2.529 -3.991 5.374 1.00 74.50 H new ATOM 0 HB2 CYS A 57 -2.708 -4.351 2.392 1.00 44.31 H new ATOM 0 HB3 CYS A 57 -3.390 -3.090 3.400 1.00 44.31 H new ATOM 823 N PRO A 58 -4.201 -5.923 5.178 1.00 13.54 N ATOM 824 CA PRO A 58 -5.060 -7.127 5.228 1.00 41.12 C ATOM 825 C PRO A 58 -5.365 -7.732 3.841 1.00 2.00 C ATOM 826 O PRO A 58 -5.798 -7.021 2.929 1.00 62.13 O ATOM 827 CB PRO A 58 -6.340 -6.600 5.882 1.00 5.12 C ATOM 828 CG PRO A 58 -5.871 -5.503 6.778 1.00 42.54 C ATOM 829 CD PRO A 58 -4.706 -4.854 6.070 1.00 3.14 C ATOM 0 HA PRO A 58 -4.577 -7.943 5.766 1.00 41.12 H new ATOM 0 HB2 PRO A 58 -7.045 -6.231 5.137 1.00 5.12 H new ATOM 0 HB3 PRO A 58 -6.851 -7.382 6.444 1.00 5.12 H new ATOM 0 HG2 PRO A 58 -6.667 -4.781 6.960 1.00 42.54 H new ATOM 0 HG3 PRO A 58 -5.568 -5.895 7.749 1.00 42.54 H new ATOM 0 HD2 PRO A 58 -5.019 -3.975 5.506 1.00 3.14 H new ATOM 0 HD3 PRO A 58 -3.942 -4.525 6.774 1.00 3.14 H new ATOM 837 N PRO A 59 -5.136 -9.060 3.670 1.00 53.25 N ATOM 838 CA PRO A 59 -5.362 -9.773 2.401 1.00 72.40 C ATOM 839 C PRO A 59 -6.643 -9.326 1.672 1.00 62.34 C ATOM 840 O PRO A 59 -7.719 -9.235 2.267 1.00 4.34 O ATOM 841 CB PRO A 59 -5.447 -11.256 2.821 1.00 54.42 C ATOM 842 CG PRO A 59 -5.271 -11.280 4.313 1.00 71.43 C ATOM 843 CD PRO A 59 -4.630 -9.975 4.696 1.00 11.03 C ATOM 0 HA PRO A 59 -4.566 -9.571 1.684 1.00 72.40 H new ATOM 0 HB2 PRO A 59 -6.406 -11.687 2.535 1.00 54.42 H new ATOM 0 HB3 PRO A 59 -4.673 -11.845 2.328 1.00 54.42 H new ATOM 0 HG2 PRO A 59 -6.232 -11.400 4.814 1.00 71.43 H new ATOM 0 HG3 PRO A 59 -4.647 -12.121 4.615 1.00 71.43 H new ATOM 0 HD2 PRO A 59 -4.919 -9.660 5.699 1.00 11.03 H new ATOM 0 HD3 PRO A 59 -3.542 -10.038 4.683 1.00 11.03 H new ATOM 851 N GLY A 60 -6.510 -9.063 0.376 1.00 63.01 N ATOM 852 CA GLY A 60 -7.575 -8.419 -0.389 1.00 2.02 C ATOM 853 C GLY A 60 -7.204 -6.983 -0.734 1.00 34.31 C ATOM 854 O GLY A 60 -7.500 -6.493 -1.825 1.00 4.32 O ATOM 0 H GLY A 60 -5.676 -9.285 -0.168 1.00 63.01 H new ATOM 0 HA2 GLY A 60 -7.761 -8.981 -1.304 1.00 2.02 H new ATOM 0 HA3 GLY A 60 -8.500 -8.431 0.187 1.00 2.02 H new ATOM 858 N TYR A 61 -6.540 -6.316 0.211 1.00 33.35 N ATOM 859 CA TYR A 61 -5.956 -4.991 -0.019 1.00 74.01 C ATOM 860 C TYR A 61 -4.441 -5.111 -0.242 1.00 22.51 C ATOM 861 O TYR A 61 -3.676 -5.313 0.701 1.00 2.30 O ATOM 862 CB TYR A 61 -6.236 -4.058 1.170 1.00 45.25 C ATOM 863 CG TYR A 61 -7.694 -3.654 1.314 1.00 71.40 C ATOM 864 CD1 TYR A 61 -8.579 -4.413 2.073 1.00 23.41 C ATOM 865 CD2 TYR A 61 -8.183 -2.511 0.686 1.00 51.24 C ATOM 866 CE1 TYR A 61 -9.906 -4.046 2.202 1.00 64.43 C ATOM 867 CE2 TYR A 61 -9.508 -2.138 0.811 1.00 10.43 C ATOM 868 CZ TYR A 61 -10.366 -2.911 1.568 1.00 5.44 C ATOM 869 OH TYR A 61 -11.688 -2.546 1.694 1.00 73.33 O ATOM 0 H TYR A 61 -6.391 -6.676 1.154 1.00 33.35 H new ATOM 0 HA TYR A 61 -6.417 -4.565 -0.910 1.00 74.01 H new ATOM 0 HB2 TYR A 61 -5.915 -4.551 2.088 1.00 45.25 H new ATOM 0 HB3 TYR A 61 -5.630 -3.158 1.062 1.00 45.25 H new ATOM 0 HD1 TYR A 61 -8.224 -5.304 2.570 1.00 23.41 H new ATOM 0 HD2 TYR A 61 -7.515 -1.906 0.091 1.00 51.24 H new ATOM 0 HE1 TYR A 61 -10.579 -4.646 2.797 1.00 64.43 H new ATOM 0 HE2 TYR A 61 -9.870 -1.247 0.319 1.00 10.43 H new ATOM 0 HH TYR A 61 -11.850 -1.723 1.187 1.00 73.33 H new ATOM 879 N GLU A 62 -4.015 -4.995 -1.493 1.00 41.34 N ATOM 880 CA GLU A 62 -2.601 -5.139 -1.850 1.00 52.33 C ATOM 881 C GLU A 62 -1.876 -3.783 -1.854 1.00 5.34 C ATOM 882 O GLU A 62 -2.441 -2.764 -2.262 1.00 61.45 O ATOM 883 CB GLU A 62 -2.477 -5.821 -3.224 1.00 31.40 C ATOM 884 CG GLU A 62 -3.275 -5.137 -4.331 1.00 15.03 C ATOM 885 CD GLU A 62 -3.293 -5.933 -5.626 1.00 31.22 C ATOM 886 OE1 GLU A 62 -3.673 -7.125 -5.593 1.00 70.20 O ATOM 887 OE2 GLU A 62 -2.949 -5.370 -6.688 1.00 24.22 O ATOM 0 H GLU A 62 -4.628 -4.801 -2.284 1.00 41.34 H new ATOM 0 HA GLU A 62 -2.122 -5.762 -1.094 1.00 52.33 H new ATOM 0 HB2 GLU A 62 -1.426 -5.848 -3.511 1.00 31.40 H new ATOM 0 HB3 GLU A 62 -2.810 -6.855 -3.136 1.00 31.40 H new ATOM 0 HG2 GLU A 62 -4.299 -4.982 -3.991 1.00 15.03 H new ATOM 0 HG3 GLU A 62 -2.850 -4.151 -4.522 1.00 15.03 H new ATOM 894 N PRO A 63 -0.618 -3.746 -1.367 1.00 53.23 N ATOM 895 CA PRO A 63 0.202 -2.523 -1.391 1.00 34.05 C ATOM 896 C PRO A 63 0.535 -2.072 -2.823 1.00 74.23 C ATOM 897 O PRO A 63 1.029 -2.860 -3.633 1.00 52.12 O ATOM 898 CB PRO A 63 1.486 -2.926 -0.637 1.00 60.33 C ATOM 899 CG PRO A 63 1.132 -4.176 0.100 1.00 32.02 C ATOM 900 CD PRO A 63 0.100 -4.870 -0.745 1.00 24.22 C ATOM 0 HA PRO A 63 -0.319 -1.678 -0.940 1.00 34.05 H new ATOM 0 HB2 PRO A 63 2.311 -3.097 -1.328 1.00 60.33 H new ATOM 0 HB3 PRO A 63 1.802 -2.141 0.049 1.00 60.33 H new ATOM 0 HG2 PRO A 63 2.009 -4.807 0.244 1.00 32.02 H new ATOM 0 HG3 PRO A 63 0.738 -3.948 1.090 1.00 32.02 H new ATOM 0 HD2 PRO A 63 0.558 -5.520 -1.490 1.00 24.22 H new ATOM 0 HD3 PRO A 63 -0.564 -5.492 -0.144 1.00 24.22 H new ATOM 908 N ASP A 64 0.271 -0.807 -3.123 1.00 5.25 N ATOM 909 CA ASP A 64 0.544 -0.249 -4.449 1.00 51.22 C ATOM 910 C ASP A 64 1.896 0.478 -4.453 1.00 45.41 C ATOM 911 O ASP A 64 2.254 1.142 -3.475 1.00 22.23 O ATOM 912 CB ASP A 64 -0.589 0.704 -4.859 1.00 10.33 C ATOM 913 CG ASP A 64 -0.387 1.314 -6.239 1.00 23.15 C ATOM 914 OD1 ASP A 64 -0.086 0.561 -7.189 1.00 12.13 O ATOM 915 OD2 ASP A 64 -0.553 2.549 -6.383 1.00 74.22 O ATOM 0 H ASP A 64 -0.134 -0.142 -2.465 1.00 5.25 H new ATOM 0 HA ASP A 64 0.593 -1.061 -5.174 1.00 51.22 H new ATOM 0 HB2 ASP A 64 -1.535 0.162 -4.843 1.00 10.33 H new ATOM 0 HB3 ASP A 64 -0.667 1.504 -4.123 1.00 10.33 H new ATOM 920 N ASP A 65 2.642 0.369 -5.546 1.00 3.33 N ATOM 921 CA ASP A 65 3.977 0.961 -5.606 1.00 2.14 C ATOM 922 C ASP A 65 3.892 2.466 -5.907 1.00 42.53 C ATOM 923 O ASP A 65 3.522 2.888 -7.008 1.00 24.44 O ATOM 924 CB ASP A 65 4.832 0.250 -6.659 1.00 33.34 C ATOM 925 CG ASP A 65 5.000 -1.231 -6.358 1.00 40.22 C ATOM 926 OD1 ASP A 65 5.705 -1.576 -5.387 1.00 11.02 O ATOM 927 OD2 ASP A 65 4.436 -2.063 -7.101 1.00 24.51 O ATOM 0 H ASP A 65 2.352 -0.117 -6.394 1.00 3.33 H new ATOM 0 HA ASP A 65 4.451 0.834 -4.633 1.00 2.14 H new ATOM 0 HB2 ASP A 65 4.372 0.370 -7.640 1.00 33.34 H new ATOM 0 HB3 ASP A 65 5.813 0.723 -6.708 1.00 33.34 H new ATOM 932 N GLN A 66 4.239 3.270 -4.907 1.00 50.32 N ATOM 933 CA GLN A 66 4.159 4.728 -5.006 1.00 33.35 C ATOM 934 C GLN A 66 5.507 5.347 -5.421 1.00 33.33 C ATOM 935 O GLN A 66 6.413 5.520 -4.602 1.00 42.34 O ATOM 936 CB GLN A 66 3.669 5.304 -3.665 1.00 15.42 C ATOM 937 CG GLN A 66 4.429 4.770 -2.448 1.00 35.31 C ATOM 938 CD GLN A 66 3.836 5.208 -1.116 1.00 3.35 C ATOM 939 OE1 GLN A 66 3.910 4.489 -0.129 1.00 73.32 O ATOM 940 NE2 GLN A 66 3.264 6.393 -1.070 1.00 43.44 N ATOM 0 H GLN A 66 4.583 2.934 -4.007 1.00 50.32 H new ATOM 0 HA GLN A 66 3.445 4.985 -5.788 1.00 33.35 H new ATOM 0 HB2 GLN A 66 3.761 6.390 -3.691 1.00 15.42 H new ATOM 0 HB3 GLN A 66 2.609 5.077 -3.548 1.00 15.42 H new ATOM 0 HG2 GLN A 66 4.443 3.681 -2.489 1.00 35.31 H new ATOM 0 HG3 GLN A 66 5.465 5.105 -2.502 1.00 35.31 H new ATOM 0 HE21 GLN A 66 3.218 6.970 -1.910 1.00 43.44 H new ATOM 0 HE22 GLN A 66 2.867 6.734 -0.194 1.00 43.44 H new ATOM 949 N ASP A 67 5.629 5.659 -6.710 1.00 30.55 N ATOM 950 CA ASP A 67 6.826 6.308 -7.258 1.00 42.32 C ATOM 951 C ASP A 67 6.499 7.723 -7.758 1.00 45.02 C ATOM 952 O ASP A 67 5.819 7.888 -8.773 1.00 74.15 O ATOM 953 CB ASP A 67 7.395 5.462 -8.404 1.00 31.55 C ATOM 954 CG ASP A 67 8.609 6.094 -9.060 1.00 12.33 C ATOM 955 OD1 ASP A 67 9.654 6.219 -8.388 1.00 14.31 O ATOM 956 OD2 ASP A 67 8.524 6.472 -10.248 1.00 73.21 O ATOM 0 H ASP A 67 4.906 5.471 -7.404 1.00 30.55 H new ATOM 0 HA ASP A 67 7.571 6.390 -6.466 1.00 42.32 H new ATOM 0 HB2 ASP A 67 7.666 4.478 -8.022 1.00 31.55 H new ATOM 0 HB3 ASP A 67 6.620 5.310 -9.156 1.00 31.55 H new ATOM 961 N SER A 68 6.978 8.738 -7.043 1.00 32.32 N ATOM 962 CA SER A 68 6.732 10.133 -7.430 1.00 43.03 C ATOM 963 C SER A 68 8.032 10.876 -7.729 1.00 33.32 C ATOM 964 O SER A 68 9.064 10.640 -7.099 1.00 72.22 O ATOM 965 CB SER A 68 5.974 10.885 -6.335 1.00 65.34 C ATOM 966 OG SER A 68 5.819 12.253 -6.684 1.00 33.13 O ATOM 0 H SER A 68 7.536 8.626 -6.197 1.00 32.32 H new ATOM 0 HA SER A 68 6.127 10.100 -8.336 1.00 43.03 H new ATOM 0 HB2 SER A 68 4.995 10.429 -6.184 1.00 65.34 H new ATOM 0 HB3 SER A 68 6.513 10.804 -5.391 1.00 65.34 H new ATOM 0 HG SER A 68 5.933 12.809 -5.885 1.00 33.13 H new ATOM 972 N CYS A 69 7.967 11.788 -8.691 1.00 31.32 N ATOM 973 CA CYS A 69 9.120 12.612 -9.074 1.00 1.13 C ATOM 974 C CYS A 69 9.073 14.006 -8.426 1.00 72.51 C ATOM 975 O CYS A 69 10.000 14.801 -8.598 1.00 1.44 O ATOM 976 CB CYS A 69 9.180 12.751 -10.603 1.00 63.44 C ATOM 977 SG CYS A 69 7.585 13.213 -11.364 1.00 54.41 S ATOM 0 H CYS A 69 7.122 11.981 -9.228 1.00 31.32 H new ATOM 0 HA CYS A 69 10.017 12.109 -8.713 1.00 1.13 H new ATOM 0 HB2 CYS A 69 9.926 13.502 -10.861 1.00 63.44 H new ATOM 0 HB3 CYS A 69 9.517 11.807 -11.031 1.00 63.44 H new ATOM 982 N VAL A 70 8.002 14.304 -7.683 1.00 3.14 N ATOM 983 CA VAL A 70 7.841 15.627 -7.051 1.00 42.51 C ATOM 984 C VAL A 70 6.634 15.666 -6.088 1.00 45.02 C ATOM 985 O VAL A 70 5.726 14.838 -6.180 1.00 32.15 O ATOM 986 CB VAL A 70 7.671 16.739 -8.128 1.00 13.33 C ATOM 987 CG1 VAL A 70 6.325 16.608 -8.843 1.00 65.52 C ATOM 988 CG2 VAL A 70 7.839 18.132 -7.516 1.00 75.30 C ATOM 0 H VAL A 70 7.236 13.655 -7.503 1.00 3.14 H new ATOM 0 HA VAL A 70 8.748 15.810 -6.475 1.00 42.51 H new ATOM 0 HB VAL A 70 8.458 16.608 -8.871 1.00 13.33 H new ATOM 0 HG11 VAL A 70 6.231 17.396 -9.590 1.00 65.52 H new ATOM 0 HG12 VAL A 70 6.266 15.636 -9.332 1.00 65.52 H new ATOM 0 HG13 VAL A 70 5.517 16.698 -8.117 1.00 65.52 H new ATOM 0 HG21 VAL A 70 7.715 18.888 -8.292 1.00 75.30 H new ATOM 0 HG22 VAL A 70 7.088 18.282 -6.740 1.00 75.30 H new ATOM 0 HG23 VAL A 70 8.834 18.220 -7.080 1.00 75.30 H new ATOM 998 N ASP A 71 6.636 16.631 -5.163 1.00 22.24 N ATOM 999 CA ASP A 71 5.506 16.832 -4.242 1.00 53.31 C ATOM 1000 C ASP A 71 4.485 17.840 -4.819 1.00 54.24 C ATOM 1001 O ASP A 71 3.454 17.402 -5.379 1.00 37.69 O ATOM 1002 CB ASP A 71 6.017 17.320 -2.876 1.00 35.20 C ATOM 1003 CG ASP A 71 6.950 16.325 -2.211 1.00 71.15 C ATOM 1004 OD1 ASP A 71 6.459 15.437 -1.486 1.00 24.24 O ATOM 1005 OD2 ASP A 71 8.180 16.433 -2.395 1.00 10.12 O ATOM 1006 OXT ASP A 71 4.721 19.067 -4.717 1.00 37.69 O ATOM 0 H ASP A 71 7.406 17.287 -5.030 1.00 22.24 H new ATOM 0 HA ASP A 71 5.000 15.875 -4.115 1.00 53.31 H new ATOM 0 HB2 ASP A 71 6.537 18.269 -3.005 1.00 35.20 H new ATOM 0 HB3 ASP A 71 5.167 17.509 -2.221 1.00 35.20 H new TER 1011 ASP A 71