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 18 LYS NZ :NH3+ -152:sc= 1.3 (180deg=-0.224) USER MOD Set 1.2: A 66 GLN : amide:sc= -0.762 K(o=0.54,f=-9.7!) USER MOD Single : A 1 SER N :NH3+ -105:sc= 0.076 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 4 ASN : amide:sc= -0.946 K(o=-0.95,f=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.0796 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 MET CE :methyl -165:sc= -2.3! (180deg=-3.68!) USER MOD Single : A 21 ASN : amide:sc= 0.0735 K(o=0.073,f=-12!) USER MOD Single : A 22 HIS : no HD1:sc= 0 X(o=0,f=-0.039) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot -120:sc= 1.6 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= 0.5 K(o=0.5,f=-3.3!) USER MOD Single : A 40 HIS : no HE2:sc= 0.15 K(o=0.15,f=-2.6!) USER MOD Single : A 52 GLN : amide:sc= -0.896 K(o=-0.9,f=-0.079) USER MOD Single : A 53 HIS : no HD1:sc= -0.349 K(o=-0.35,f=-1.6) USER MOD Single : A 55 ASN : amide:sc= -0.0875 K(o=-0.087,f=-2.5!) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 3.047 5.571 -22.776 1.00 0.34 N ATOM 2 CA SER A 1 3.919 6.680 -23.265 1.00 34.42 C ATOM 3 C SER A 1 5.244 6.725 -22.496 1.00 11.22 C ATOM 4 O SER A 1 5.453 5.953 -21.564 1.00 44.21 O ATOM 5 CB SER A 1 3.192 8.023 -23.131 1.00 63.14 C ATOM 6 OG SER A 1 2.003 8.044 -23.906 1.00 31.12 O ATOM 0 H1 SER A 1 3.055 4.793 -23.466 1.00 0.34 H new ATOM 0 H2 SER A 1 3.403 5.226 -21.862 1.00 0.34 H new ATOM 0 H3 SER A 1 2.074 5.920 -22.659 1.00 0.34 H new ATOM 0 HA SER A 1 4.141 6.494 -24.316 1.00 34.42 H new ATOM 0 HB2 SER A 1 2.950 8.205 -22.084 1.00 63.14 H new ATOM 0 HB3 SER A 1 3.852 8.830 -23.451 1.00 63.14 H new ATOM 0 HG SER A 1 1.559 8.911 -23.800 1.00 31.12 H new ATOM 14 N ASP A 2 6.133 7.643 -22.881 1.00 31.34 N ATOM 15 CA ASP A 2 7.479 7.722 -22.293 1.00 32.25 C ATOM 16 C ASP A 2 7.511 8.541 -20.986 1.00 63.21 C ATOM 17 O ASP A 2 8.298 8.249 -20.085 1.00 74.21 O ATOM 18 CB ASP A 2 8.456 8.315 -23.319 1.00 40.44 C ATOM 19 CG ASP A 2 8.100 9.738 -23.729 1.00 42.53 C ATOM 20 OD1 ASP A 2 6.920 9.998 -24.040 1.00 2.41 O ATOM 21 OD2 ASP A 2 9.004 10.598 -23.765 1.00 72.31 O ATOM 0 H ASP A 2 5.948 8.345 -23.598 1.00 31.34 H new ATOM 0 HA ASP A 2 7.782 6.708 -22.034 1.00 32.25 H new ATOM 0 HB2 ASP A 2 9.463 8.305 -22.901 1.00 40.44 H new ATOM 0 HB3 ASP A 2 8.472 7.681 -24.205 1.00 40.44 H new ATOM 26 N VAL A 3 6.665 9.569 -20.889 1.00 4.11 N ATOM 27 CA VAL A 3 6.628 10.429 -19.695 1.00 14.13 C ATOM 28 C VAL A 3 5.197 10.903 -19.380 1.00 43.52 C ATOM 29 O VAL A 3 4.390 11.127 -20.283 1.00 14.14 O ATOM 30 CB VAL A 3 7.561 11.662 -19.865 1.00 51.13 C ATOM 31 CG1 VAL A 3 7.107 12.544 -21.030 1.00 23.45 C ATOM 32 CG2 VAL A 3 7.653 12.468 -18.566 1.00 14.21 C ATOM 0 H VAL A 3 5.998 9.829 -21.616 1.00 4.11 H new ATOM 0 HA VAL A 3 6.983 9.826 -18.859 1.00 14.13 H new ATOM 0 HB VAL A 3 8.559 11.292 -20.099 1.00 51.13 H new ATOM 0 HG11 VAL A 3 7.779 13.397 -21.124 1.00 23.45 H new ATOM 0 HG12 VAL A 3 7.125 11.965 -21.953 1.00 23.45 H new ATOM 0 HG13 VAL A 3 6.093 12.899 -20.844 1.00 23.45 H new ATOM 0 HG21 VAL A 3 8.312 13.324 -18.715 1.00 14.21 H new ATOM 0 HG22 VAL A 3 6.660 12.819 -18.284 1.00 14.21 H new ATOM 0 HG23 VAL A 3 8.053 11.836 -17.773 1.00 14.21 H new ATOM 42 N ASN A 4 4.880 11.035 -18.091 1.00 71.44 N ATOM 43 CA ASN A 4 3.554 11.496 -17.657 1.00 75.15 C ATOM 44 C ASN A 4 3.590 12.944 -17.132 1.00 24.21 C ATOM 45 O ASN A 4 4.649 13.575 -17.077 1.00 40.11 O ATOM 46 CB ASN A 4 2.991 10.553 -16.586 1.00 60.52 C ATOM 47 CG ASN A 4 2.820 9.127 -17.089 1.00 73.03 C ATOM 48 OD1 ASN A 4 2.930 8.168 -16.328 1.00 22.41 O ATOM 49 ND2 ASN A 4 2.533 8.969 -18.369 1.00 54.25 N ATOM 0 H ASN A 4 5.522 10.830 -17.326 1.00 71.44 H new ATOM 0 HA ASN A 4 2.899 11.483 -18.528 1.00 75.15 H new ATOM 0 HB2 ASN A 4 3.657 10.552 -15.723 1.00 60.52 H new ATOM 0 HB3 ASN A 4 2.027 10.931 -16.245 1.00 60.52 H new ATOM 0 HD21 ASN A 4 2.396 8.032 -18.749 1.00 54.25 H new ATOM 0 HD22 ASN A 4 2.448 9.784 -18.977 1.00 54.25 H new ATOM 56 N GLU A 5 2.420 13.472 -16.759 1.00 44.43 N ATOM 57 CA GLU A 5 2.305 14.860 -16.281 1.00 25.02 C ATOM 58 C GLU A 5 1.690 14.921 -14.872 1.00 14.23 C ATOM 59 O GLU A 5 1.136 13.938 -14.377 1.00 54.23 O ATOM 60 CB GLU A 5 1.444 15.681 -17.255 1.00 51.41 C ATOM 61 CG GLU A 5 1.785 15.452 -18.722 1.00 4.01 C ATOM 62 CD GLU A 5 0.976 16.326 -19.666 1.00 12.11 C ATOM 63 OE1 GLU A 5 -0.269 16.226 -19.660 1.00 2.44 O ATOM 64 OE2 GLU A 5 1.582 17.119 -20.418 1.00 1.04 O ATOM 0 H GLU A 5 1.537 12.962 -16.778 1.00 44.43 H new ATOM 0 HA GLU A 5 3.309 15.280 -16.233 1.00 25.02 H new ATOM 0 HB2 GLU A 5 0.395 15.435 -17.093 1.00 51.41 H new ATOM 0 HB3 GLU A 5 1.562 16.740 -17.025 1.00 51.41 H new ATOM 0 HG2 GLU A 5 2.846 15.646 -18.877 1.00 4.01 H new ATOM 0 HG3 GLU A 5 1.613 14.404 -18.969 1.00 4.01 H new ATOM 71 N CYS A 6 1.750 16.098 -14.245 1.00 23.33 N ATOM 72 CA CYS A 6 1.241 16.278 -12.873 1.00 61.34 C ATOM 73 C CYS A 6 -0.276 16.521 -12.858 1.00 51.20 C ATOM 74 O CYS A 6 -0.800 17.199 -11.977 1.00 32.23 O ATOM 75 CB CYS A 6 1.970 17.447 -12.188 1.00 75.20 C ATOM 76 SG CYS A 6 1.803 17.481 -10.367 1.00 64.22 S ATOM 0 H CYS A 6 2.144 16.942 -14.660 1.00 23.33 H new ATOM 0 HA CYS A 6 1.436 15.357 -12.323 1.00 61.34 H new ATOM 0 HB2 CYS A 6 3.029 17.398 -12.442 1.00 75.20 H new ATOM 0 HB3 CYS A 6 1.588 18.384 -12.593 1.00 75.20 H new ATOM 81 N LEU A 7 -0.979 15.933 -13.824 1.00 44.25 N ATOM 82 CA LEU A 7 -2.437 16.082 -13.934 1.00 5.25 C ATOM 83 C LEU A 7 -3.177 15.035 -13.079 1.00 53.14 C ATOM 84 O LEU A 7 -4.404 15.049 -12.991 1.00 43.23 O ATOM 85 CB LEU A 7 -2.883 15.968 -15.408 1.00 34.03 C ATOM 86 CG LEU A 7 -2.968 14.540 -16.000 1.00 53.50 C ATOM 87 CD1 LEU A 7 -3.464 14.586 -17.442 1.00 14.24 C ATOM 88 CD2 LEU A 7 -1.630 13.808 -15.924 1.00 1.25 C ATOM 0 H LEU A 7 -0.564 15.345 -14.547 1.00 44.25 H new ATOM 0 HA LEU A 7 -2.695 17.072 -13.558 1.00 5.25 H new ATOM 0 HB2 LEU A 7 -3.863 16.435 -15.504 1.00 34.03 H new ATOM 0 HB3 LEU A 7 -2.192 16.549 -16.019 1.00 34.03 H new ATOM 0 HG LEU A 7 -3.683 13.982 -15.395 1.00 53.50 H new ATOM 0 HD11 LEU A 7 -3.517 13.573 -17.841 1.00 14.24 H new ATOM 0 HD12 LEU A 7 -4.454 15.040 -17.472 1.00 14.24 H new ATOM 0 HD13 LEU A 7 -2.775 15.178 -18.045 1.00 14.24 H new ATOM 0 HD21 LEU A 7 -1.736 12.810 -16.350 1.00 1.25 H new ATOM 0 HD22 LEU A 7 -0.879 14.364 -16.485 1.00 1.25 H new ATOM 0 HD23 LEU A 7 -1.319 13.726 -14.883 1.00 1.25 H new ATOM 100 N THR A 8 -2.419 14.136 -12.450 1.00 53.44 N ATOM 101 CA THR A 8 -2.998 13.017 -11.685 1.00 5.34 C ATOM 102 C THR A 8 -3.480 13.448 -10.287 1.00 15.43 C ATOM 103 O THR A 8 -3.259 14.582 -9.853 1.00 74.33 O ATOM 104 CB THR A 8 -1.983 11.854 -11.532 1.00 74.50 C ATOM 105 OG1 THR A 8 -2.628 10.696 -10.978 1.00 32.33 O ATOM 106 CG2 THR A 8 -0.809 12.258 -10.646 1.00 72.45 C ATOM 0 H THR A 8 -1.399 14.156 -12.452 1.00 53.44 H new ATOM 0 HA THR A 8 -3.861 12.677 -12.258 1.00 5.34 H new ATOM 0 HB THR A 8 -1.601 11.615 -12.525 1.00 74.50 H new ATOM 0 HG1 THR A 8 -1.976 9.970 -10.889 1.00 32.33 H new ATOM 0 HG21 THR A 8 -0.115 11.422 -10.558 1.00 72.45 H new ATOM 0 HG22 THR A 8 -0.295 13.111 -11.089 1.00 72.45 H new ATOM 0 HG23 THR A 8 -1.177 12.530 -9.657 1.00 72.45 H new ATOM 114 N ILE A 9 -4.140 12.527 -9.590 1.00 40.41 N ATOM 115 CA ILE A 9 -4.675 12.782 -8.249 1.00 41.42 C ATOM 116 C ILE A 9 -3.709 12.285 -7.156 1.00 24.33 C ATOM 117 O ILE A 9 -3.150 11.188 -7.265 1.00 54.32 O ATOM 118 CB ILE A 9 -6.048 12.073 -8.071 1.00 0.53 C ATOM 119 CG1 ILE A 9 -7.045 12.543 -9.148 1.00 73.41 C ATOM 120 CG2 ILE A 9 -6.616 12.305 -6.671 1.00 0.23 C ATOM 121 CD1 ILE A 9 -7.372 14.023 -9.086 1.00 2.51 C ATOM 0 H ILE A 9 -4.320 11.584 -9.935 1.00 40.41 H new ATOM 0 HA ILE A 9 -4.798 13.860 -8.146 1.00 41.42 H new ATOM 0 HB ILE A 9 -5.888 11.001 -8.191 1.00 0.53 H new ATOM 0 HG12 ILE A 9 -6.636 12.313 -10.132 1.00 73.41 H new ATOM 0 HG13 ILE A 9 -7.969 11.973 -9.046 1.00 73.41 H new ATOM 0 HG21 ILE A 9 -7.576 11.797 -6.579 1.00 0.23 H new ATOM 0 HG22 ILE A 9 -5.924 11.910 -5.927 1.00 0.23 H new ATOM 0 HG23 ILE A 9 -6.754 13.374 -6.507 1.00 0.23 H new ATOM 0 HD11 ILE A 9 -8.080 14.273 -9.877 1.00 2.51 H new ATOM 0 HD12 ILE A 9 -7.813 14.258 -8.117 1.00 2.51 H new ATOM 0 HD13 ILE A 9 -6.459 14.603 -9.220 1.00 2.51 H new ATOM 133 N PRO A 10 -3.481 13.086 -6.092 1.00 63.44 N ATOM 134 CA PRO A 10 -2.683 12.648 -4.929 1.00 51.23 C ATOM 135 C PRO A 10 -3.367 11.499 -4.158 1.00 31.51 C ATOM 136 O PRO A 10 -3.973 11.707 -3.105 1.00 14.54 O ATOM 137 CB PRO A 10 -2.579 13.921 -4.064 1.00 65.13 C ATOM 138 CG PRO A 10 -3.745 14.758 -4.476 1.00 54.43 C ATOM 139 CD PRO A 10 -3.955 14.478 -5.940 1.00 4.24 C ATOM 0 HA PRO A 10 -1.711 12.248 -5.218 1.00 51.23 H new ATOM 0 HB2 PRO A 10 -2.620 13.682 -3.001 1.00 65.13 H new ATOM 0 HB3 PRO A 10 -1.637 14.442 -4.238 1.00 65.13 H new ATOM 0 HG2 PRO A 10 -4.633 14.503 -3.898 1.00 54.43 H new ATOM 0 HG3 PRO A 10 -3.547 15.816 -4.305 1.00 54.43 H new ATOM 0 HD2 PRO A 10 -5.003 14.579 -6.223 1.00 4.24 H new ATOM 0 HD3 PRO A 10 -3.388 15.167 -6.567 1.00 4.24 H new ATOM 147 N GLU A 11 -3.279 10.291 -4.710 1.00 55.05 N ATOM 148 CA GLU A 11 -3.974 9.119 -4.159 1.00 11.03 C ATOM 149 C GLU A 11 -3.330 8.585 -2.868 1.00 21.41 C ATOM 150 O GLU A 11 -4.016 8.021 -2.024 1.00 64.33 O ATOM 151 CB GLU A 11 -4.006 7.997 -5.200 1.00 63.33 C ATOM 152 CG GLU A 11 -4.776 8.339 -6.470 1.00 43.41 C ATOM 153 CD GLU A 11 -4.791 7.185 -7.463 1.00 41.44 C ATOM 154 OE1 GLU A 11 -5.510 6.194 -7.216 1.00 74.03 O ATOM 155 OE2 GLU A 11 -4.083 7.261 -8.488 1.00 11.20 O ATOM 0 H GLU A 11 -2.729 10.092 -5.546 1.00 55.05 H new ATOM 0 HA GLU A 11 -4.983 9.447 -3.909 1.00 11.03 H new ATOM 0 HB2 GLU A 11 -2.982 7.738 -5.469 1.00 63.33 H new ATOM 0 HB3 GLU A 11 -4.451 7.111 -4.748 1.00 63.33 H new ATOM 0 HG2 GLU A 11 -5.800 8.606 -6.211 1.00 43.41 H new ATOM 0 HG3 GLU A 11 -4.328 9.214 -6.940 1.00 43.41 H new ATOM 162 N ALA A 12 -2.022 8.754 -2.717 1.00 10.11 N ATOM 163 CA ALA A 12 -1.292 8.153 -1.589 1.00 64.12 C ATOM 164 C ALA A 12 -1.262 9.063 -0.354 1.00 42.22 C ATOM 165 O ALA A 12 -1.652 10.230 -0.410 1.00 11.43 O ATOM 166 CB ALA A 12 0.130 7.811 -2.015 1.00 51.20 C ATOM 0 H ALA A 12 -1.440 9.298 -3.354 1.00 10.11 H new ATOM 0 HA ALA A 12 -1.826 7.245 -1.307 1.00 64.12 H new ATOM 0 HB1 ALA A 12 0.664 7.367 -1.175 1.00 51.20 H new ATOM 0 HB2 ALA A 12 0.101 7.102 -2.843 1.00 51.20 H new ATOM 0 HB3 ALA A 12 0.643 8.719 -2.332 1.00 51.20 H new ATOM 172 N CYS A 13 -0.780 8.515 0.762 1.00 72.10 N ATOM 173 CA CYS A 13 -0.659 9.270 2.016 1.00 14.13 C ATOM 174 C CYS A 13 0.778 9.768 2.220 1.00 14.44 C ATOM 175 O CYS A 13 1.738 9.023 2.026 1.00 53.44 O ATOM 176 CB CYS A 13 -1.067 8.393 3.212 1.00 73.41 C ATOM 177 SG CYS A 13 -2.841 7.959 3.272 1.00 64.52 S ATOM 0 H CYS A 13 -0.465 7.547 0.826 1.00 72.10 H new ATOM 0 HA CYS A 13 -1.326 10.130 1.952 1.00 14.13 H new ATOM 0 HB2 CYS A 13 -0.483 7.473 3.186 1.00 73.41 H new ATOM 0 HB3 CYS A 13 -0.803 8.913 4.133 1.00 73.41 H new ATOM 182 N LYS A 14 0.920 11.023 2.631 1.00 52.52 N ATOM 183 CA LYS A 14 2.240 11.628 2.839 1.00 33.32 C ATOM 184 C LYS A 14 2.979 10.979 4.025 1.00 11.25 C ATOM 185 O LYS A 14 2.496 10.997 5.155 1.00 32.11 O ATOM 186 CB LYS A 14 2.082 13.137 3.070 1.00 5.14 C ATOM 187 CG LYS A 14 3.380 13.866 3.418 1.00 75.34 C ATOM 188 CD LYS A 14 3.133 15.350 3.678 1.00 33.43 C ATOM 189 CE LYS A 14 4.379 16.058 4.199 1.00 41.22 C ATOM 190 NZ LYS A 14 4.109 17.486 4.512 1.00 71.14 N ATOM 0 H LYS A 14 0.138 11.647 2.829 1.00 52.52 H new ATOM 0 HA LYS A 14 2.840 11.456 1.946 1.00 33.32 H new ATOM 0 HB2 LYS A 14 1.658 13.586 2.172 1.00 5.14 H new ATOM 0 HB3 LYS A 14 1.365 13.295 3.875 1.00 5.14 H new ATOM 0 HG2 LYS A 14 3.830 13.410 4.300 1.00 75.34 H new ATOM 0 HG3 LYS A 14 4.093 13.752 2.602 1.00 75.34 H new ATOM 0 HD2 LYS A 14 2.804 15.829 2.756 1.00 33.43 H new ATOM 0 HD3 LYS A 14 2.325 15.461 4.401 1.00 33.43 H new ATOM 0 HE2 LYS A 14 4.738 15.551 5.094 1.00 41.22 H new ATOM 0 HE3 LYS A 14 5.173 15.992 3.455 1.00 41.22 H new ATOM 0 HZ1 LYS A 14 4.979 17.935 4.863 1.00 71.14 H new ATOM 0 HZ2 LYS A 14 3.790 17.976 3.652 1.00 71.14 H new ATOM 0 HZ3 LYS A 14 3.369 17.548 5.240 1.00 71.14 H new ATOM 204 N GLY A 15 4.146 10.397 3.753 1.00 34.10 N ATOM 205 CA GLY A 15 4.954 9.782 4.807 1.00 23.41 C ATOM 206 C GLY A 15 4.448 8.412 5.262 1.00 72.51 C ATOM 207 O GLY A 15 5.017 7.809 6.175 1.00 42.32 O ATOM 0 H GLY A 15 4.552 10.338 2.819 1.00 34.10 H new ATOM 0 HA2 GLY A 15 5.979 9.679 4.451 1.00 23.41 H new ATOM 0 HA3 GLY A 15 4.981 10.451 5.667 1.00 23.41 H new ATOM 211 N GLU A 16 3.385 7.916 4.634 1.00 41.22 N ATOM 212 CA GLU A 16 2.803 6.609 4.982 1.00 74.30 C ATOM 213 C GLU A 16 2.506 5.794 3.713 1.00 52.51 C ATOM 214 O GLU A 16 2.422 6.350 2.618 1.00 4.21 O ATOM 215 CB GLU A 16 1.534 6.794 5.837 1.00 54.22 C ATOM 216 CG GLU A 16 1.783 7.596 7.117 1.00 73.23 C ATOM 217 CD GLU A 16 0.590 7.637 8.062 1.00 33.43 C ATOM 218 OE1 GLU A 16 -0.562 7.606 7.585 1.00 71.44 O ATOM 219 OE2 GLU A 16 0.807 7.728 9.296 1.00 31.42 O ATOM 0 H GLU A 16 2.902 8.398 3.876 1.00 41.22 H new ATOM 0 HA GLU A 16 3.529 6.051 5.574 1.00 74.30 H new ATOM 0 HB2 GLU A 16 0.773 7.298 5.242 1.00 54.22 H new ATOM 0 HB3 GLU A 16 1.135 5.815 6.101 1.00 54.22 H new ATOM 0 HG2 GLU A 16 2.636 7.167 7.643 1.00 73.23 H new ATOM 0 HG3 GLU A 16 2.056 8.616 6.847 1.00 73.23 H new ATOM 226 N MET A 17 2.340 4.480 3.856 1.00 62.10 N ATOM 227 CA MET A 17 2.281 3.587 2.690 1.00 11.35 C ATOM 228 C MET A 17 0.852 3.397 2.160 1.00 3.23 C ATOM 229 O MET A 17 -0.126 3.471 2.905 1.00 22.53 O ATOM 230 CB MET A 17 2.871 2.218 3.040 1.00 62.35 C ATOM 231 CG MET A 17 4.295 2.266 3.578 1.00 35.44 C ATOM 232 SD MET A 17 4.931 0.618 3.930 1.00 3.42 S ATOM 233 CE MET A 17 3.556 -0.067 4.849 1.00 72.44 C ATOM 0 H MET A 17 2.244 4.010 4.756 1.00 62.10 H new ATOM 0 HA MET A 17 2.867 4.063 1.904 1.00 11.35 H new ATOM 0 HB2 MET A 17 2.231 1.739 3.781 1.00 62.35 H new ATOM 0 HB3 MET A 17 2.853 1.590 2.150 1.00 62.35 H new ATOM 0 HG2 MET A 17 4.942 2.758 2.852 1.00 35.44 H new ATOM 0 HG3 MET A 17 4.321 2.868 4.487 1.00 35.44 H new ATOM 0 HE1 MET A 17 3.878 -0.970 5.367 1.00 72.44 H new ATOM 0 HE2 MET A 17 3.206 0.664 5.578 1.00 72.44 H new ATOM 0 HE3 MET A 17 2.746 -0.312 4.163 1.00 72.44 H new ATOM 243 N LYS A 18 0.757 3.126 0.861 1.00 71.02 N ATOM 244 CA LYS A 18 -0.527 2.995 0.168 1.00 11.54 C ATOM 245 C LYS A 18 -0.821 1.533 -0.213 1.00 61.15 C ATOM 246 O LYS A 18 -0.129 0.941 -1.045 1.00 63.43 O ATOM 247 CB LYS A 18 -0.499 3.878 -1.086 1.00 1.24 C ATOM 248 CG LYS A 18 -1.737 3.775 -1.968 1.00 22.33 C ATOM 249 CD LYS A 18 -1.571 4.596 -3.242 1.00 4.13 C ATOM 250 CE LYS A 18 -2.745 4.436 -4.200 1.00 14.44 C ATOM 251 NZ LYS A 18 -2.475 5.104 -5.499 1.00 13.41 N ATOM 0 H LYS A 18 1.567 2.990 0.256 1.00 71.02 H new ATOM 0 HA LYS A 18 -1.324 3.317 0.838 1.00 11.54 H new ATOM 0 HB2 LYS A 18 -0.374 4.916 -0.779 1.00 1.24 H new ATOM 0 HB3 LYS A 18 0.376 3.614 -1.680 1.00 1.24 H new ATOM 0 HG2 LYS A 18 -1.919 2.731 -2.225 1.00 22.33 H new ATOM 0 HG3 LYS A 18 -2.610 4.125 -1.417 1.00 22.33 H new ATOM 0 HD2 LYS A 18 -1.462 5.648 -2.980 1.00 4.13 H new ATOM 0 HD3 LYS A 18 -0.652 4.296 -3.746 1.00 4.13 H new ATOM 0 HE2 LYS A 18 -2.940 3.377 -4.367 1.00 14.44 H new ATOM 0 HE3 LYS A 18 -3.644 4.858 -3.751 1.00 14.44 H new ATOM 0 HZ1 LYS A 18 -3.374 5.400 -5.930 1.00 13.41 H new ATOM 0 HZ2 LYS A 18 -1.874 5.938 -5.342 1.00 13.41 H new ATOM 0 HZ3 LYS A 18 -1.988 4.441 -6.135 1.00 13.41 H new ATOM 265 N CYS A 19 -1.851 0.958 0.407 1.00 3.12 N ATOM 266 CA CYS A 19 -2.283 -0.417 0.111 1.00 53.14 C ATOM 267 C CYS A 19 -3.615 -0.413 -0.649 1.00 53.23 C ATOM 268 O CYS A 19 -4.640 0.013 -0.112 1.00 15.52 O ATOM 269 CB CYS A 19 -2.449 -1.223 1.404 1.00 40.42 C ATOM 270 SG CYS A 19 -0.995 -1.192 2.501 1.00 2.03 S ATOM 0 H CYS A 19 -2.408 1.423 1.123 1.00 3.12 H new ATOM 0 HA CYS A 19 -1.514 -0.880 -0.507 1.00 53.14 H new ATOM 0 HB2 CYS A 19 -3.310 -0.837 1.950 1.00 40.42 H new ATOM 0 HB3 CYS A 19 -2.673 -2.258 1.146 1.00 40.42 H new ATOM 275 N ILE A 20 -3.604 -0.889 -1.892 1.00 61.12 N ATOM 276 CA ILE A 20 -4.814 -0.919 -2.728 1.00 31.25 C ATOM 277 C ILE A 20 -5.010 -2.285 -3.395 1.00 63.53 C ATOM 278 O ILE A 20 -4.089 -3.095 -3.468 1.00 50.31 O ATOM 279 CB ILE A 20 -4.782 0.160 -3.841 1.00 12.53 C ATOM 280 CG1 ILE A 20 -3.597 -0.078 -4.792 1.00 53.34 C ATOM 281 CG2 ILE A 20 -4.717 1.558 -3.236 1.00 20.23 C ATOM 282 CD1 ILE A 20 -3.586 0.841 -5.997 1.00 11.14 C ATOM 0 H ILE A 20 -2.771 -1.261 -2.348 1.00 61.12 H new ATOM 0 HA ILE A 20 -5.643 -0.716 -2.050 1.00 31.25 H new ATOM 0 HB ILE A 20 -5.704 0.083 -4.418 1.00 12.53 H new ATOM 0 HG12 ILE A 20 -2.667 0.053 -4.239 1.00 53.34 H new ATOM 0 HG13 ILE A 20 -3.621 -1.112 -5.136 1.00 53.34 H new ATOM 0 HG21 ILE A 20 -4.695 2.299 -4.035 1.00 20.23 H new ATOM 0 HG22 ILE A 20 -5.594 1.725 -2.610 1.00 20.23 H new ATOM 0 HG23 ILE A 20 -3.816 1.651 -2.630 1.00 20.23 H new ATOM 0 HD11 ILE A 20 -2.721 0.613 -6.620 1.00 11.14 H new ATOM 0 HD12 ILE A 20 -4.499 0.694 -6.575 1.00 11.14 H new ATOM 0 HD13 ILE A 20 -3.530 1.877 -5.664 1.00 11.14 H new ATOM 294 N ASN A 21 -6.225 -2.540 -3.868 1.00 34.11 N ATOM 295 CA ASN A 21 -6.517 -3.748 -4.643 1.00 12.32 C ATOM 296 C ASN A 21 -7.237 -3.397 -5.953 1.00 43.24 C ATOM 297 O ASN A 21 -7.774 -2.295 -6.105 1.00 71.10 O ATOM 298 CB ASN A 21 -7.351 -4.733 -3.807 1.00 64.34 C ATOM 299 CG ASN A 21 -8.666 -4.143 -3.317 1.00 53.10 C ATOM 300 OD1 ASN A 21 -9.281 -3.323 -3.981 1.00 51.33 O ATOM 301 ND2 ASN A 21 -9.104 -4.557 -2.147 1.00 34.13 N ATOM 0 H ASN A 21 -7.028 -1.926 -3.730 1.00 34.11 H new ATOM 0 HA ASN A 21 -5.572 -4.228 -4.899 1.00 12.32 H new ATOM 0 HB2 ASN A 21 -7.559 -5.620 -4.405 1.00 64.34 H new ATOM 0 HB3 ASN A 21 -6.764 -5.058 -2.948 1.00 64.34 H new ATOM 0 HD21 ASN A 21 -9.979 -4.192 -1.772 1.00 34.13 H new ATOM 0 HD22 ASN A 21 -8.568 -5.243 -1.615 1.00 34.13 H new ATOM 308 N HIS A 22 -7.260 -4.338 -6.894 1.00 55.14 N ATOM 309 CA HIS A 22 -7.918 -4.113 -8.189 1.00 3.43 C ATOM 310 C HIS A 22 -9.450 -4.012 -8.038 1.00 15.32 C ATOM 311 O HIS A 22 -10.153 -3.649 -8.979 1.00 11.14 O ATOM 312 CB HIS A 22 -7.547 -5.221 -9.181 1.00 21.41 C ATOM 313 CG HIS A 22 -6.069 -5.335 -9.427 1.00 24.10 C ATOM 314 ND1 HIS A 22 -5.247 -6.160 -8.693 1.00 64.13 N ATOM 315 CD2 HIS A 22 -5.261 -4.705 -10.317 1.00 34.31 C ATOM 316 CE1 HIS A 22 -4.005 -6.037 -9.116 1.00 51.52 C ATOM 317 NE2 HIS A 22 -3.985 -5.162 -10.100 1.00 50.25 N ATOM 0 H HIS A 22 -6.835 -5.259 -6.790 1.00 55.14 H new ATOM 0 HA HIS A 22 -7.561 -3.160 -8.579 1.00 3.43 H new ATOM 0 HB2 HIS A 22 -7.919 -6.174 -8.805 1.00 21.41 H new ATOM 0 HB3 HIS A 22 -8.052 -5.033 -10.129 1.00 21.41 H new ATOM 0 HD2 HIS A 22 -5.565 -3.980 -11.057 1.00 34.31 H new ATOM 0 HE1 HIS A 22 -3.149 -6.564 -8.722 1.00 51.52 H new ATOM 0 HE2 HIS A 22 -3.155 -4.871 -10.617 1.00 50.25 H new ATOM 326 N TYR A 23 -9.951 -4.340 -6.845 1.00 71.45 N ATOM 327 CA TYR A 23 -11.375 -4.181 -6.514 1.00 43.31 C ATOM 328 C TYR A 23 -11.752 -2.694 -6.373 1.00 5.01 C ATOM 329 O TYR A 23 -12.883 -2.299 -6.660 1.00 23.05 O ATOM 330 CB TYR A 23 -11.686 -4.936 -5.208 1.00 52.35 C ATOM 331 CG TYR A 23 -13.073 -4.680 -4.641 1.00 15.34 C ATOM 332 CD1 TYR A 23 -14.181 -5.372 -5.115 1.00 55.24 C ATOM 333 CD2 TYR A 23 -13.269 -3.751 -3.622 1.00 31.14 C ATOM 334 CE1 TYR A 23 -15.440 -5.150 -4.593 1.00 61.32 C ATOM 335 CE2 TYR A 23 -14.525 -3.521 -3.097 1.00 52.51 C ATOM 336 CZ TYR A 23 -15.606 -4.223 -3.585 1.00 1.33 C ATOM 337 OH TYR A 23 -16.856 -4.007 -3.051 1.00 73.14 O ATOM 0 H TYR A 23 -9.389 -4.721 -6.084 1.00 71.45 H new ATOM 0 HA TYR A 23 -11.969 -4.599 -7.327 1.00 43.31 H new ATOM 0 HB2 TYR A 23 -11.573 -6.005 -5.387 1.00 52.35 H new ATOM 0 HB3 TYR A 23 -10.945 -4.658 -4.458 1.00 52.35 H new ATOM 0 HD1 TYR A 23 -14.055 -6.097 -5.906 1.00 55.24 H new ATOM 0 HD2 TYR A 23 -12.424 -3.201 -3.236 1.00 31.14 H new ATOM 0 HE1 TYR A 23 -16.290 -5.699 -4.972 1.00 61.32 H new ATOM 0 HE2 TYR A 23 -14.660 -2.795 -2.309 1.00 52.51 H new ATOM 0 HH TYR A 23 -16.799 -3.324 -2.351 1.00 73.14 H new ATOM 347 N GLY A 24 -10.796 -1.872 -5.939 1.00 4.51 N ATOM 348 CA GLY A 24 -11.054 -0.442 -5.748 1.00 43.41 C ATOM 349 C GLY A 24 -10.956 0.000 -4.287 1.00 64.42 C ATOM 350 O GLY A 24 -11.330 1.124 -3.943 1.00 20.11 O ATOM 0 H GLY A 24 -9.845 -2.166 -5.715 1.00 4.51 H new ATOM 0 HA2 GLY A 24 -10.342 0.131 -6.342 1.00 43.41 H new ATOM 0 HA3 GLY A 24 -12.049 -0.206 -6.126 1.00 43.41 H new ATOM 354 N GLY A 25 -10.459 -0.893 -3.434 1.00 21.41 N ATOM 355 CA GLY A 25 -10.268 -0.583 -2.021 1.00 61.54 C ATOM 356 C GLY A 25 -8.946 0.132 -1.744 1.00 32.43 C ATOM 357 O GLY A 25 -7.914 -0.210 -2.326 1.00 12.12 O ATOM 0 H GLY A 25 -10.181 -1.838 -3.698 1.00 21.41 H new ATOM 0 HA2 GLY A 25 -11.092 0.041 -1.676 1.00 61.54 H new ATOM 0 HA3 GLY A 25 -10.304 -1.507 -1.443 1.00 61.54 H new ATOM 361 N TYR A 26 -8.981 1.117 -0.851 1.00 2.40 N ATOM 362 CA TYR A 26 -7.802 1.928 -0.525 1.00 12.42 C ATOM 363 C TYR A 26 -7.584 2.032 1.001 1.00 10.41 C ATOM 364 O TYR A 26 -8.487 2.428 1.741 1.00 33.11 O ATOM 365 CB TYR A 26 -7.975 3.325 -1.146 1.00 64.53 C ATOM 366 CG TYR A 26 -6.951 4.354 -0.694 1.00 15.42 C ATOM 367 CD1 TYR A 26 -5.710 4.456 -1.314 1.00 13.15 C ATOM 368 CD2 TYR A 26 -7.237 5.231 0.351 1.00 10.42 C ATOM 369 CE1 TYR A 26 -4.785 5.394 -0.900 1.00 72.41 C ATOM 370 CE2 TYR A 26 -6.316 6.169 0.765 1.00 44.40 C ATOM 371 CZ TYR A 26 -5.094 6.248 0.138 1.00 31.15 C ATOM 372 OH TYR A 26 -4.181 7.188 0.549 1.00 52.11 O ATOM 0 H TYR A 26 -9.820 1.378 -0.333 1.00 2.40 H new ATOM 0 HA TYR A 26 -6.917 1.445 -0.939 1.00 12.42 H new ATOM 0 HB2 TYR A 26 -7.924 3.234 -2.231 1.00 64.53 H new ATOM 0 HB3 TYR A 26 -8.972 3.694 -0.904 1.00 64.53 H new ATOM 0 HD1 TYR A 26 -5.467 3.792 -2.131 1.00 13.15 H new ATOM 0 HD2 TYR A 26 -8.196 5.175 0.844 1.00 10.42 H new ATOM 0 HE1 TYR A 26 -3.823 5.459 -1.387 1.00 72.41 H new ATOM 0 HE2 TYR A 26 -6.553 6.839 1.578 1.00 44.40 H new ATOM 0 HH TYR A 26 -3.952 7.033 1.489 1.00 52.11 H new ATOM 382 N LEU A 27 -6.382 1.669 1.456 1.00 62.40 N ATOM 383 CA LEU A 27 -6.002 1.772 2.878 1.00 74.43 C ATOM 384 C LEU A 27 -4.546 2.248 3.023 1.00 31.41 C ATOM 385 O LEU A 27 -3.673 1.805 2.282 1.00 43.55 O ATOM 386 CB LEU A 27 -6.152 0.412 3.581 1.00 62.25 C ATOM 387 CG LEU A 27 -7.580 -0.150 3.680 1.00 25.21 C ATOM 388 CD1 LEU A 27 -7.560 -1.540 4.313 1.00 13.34 C ATOM 389 CD2 LEU A 27 -8.479 0.794 4.479 1.00 23.50 C ATOM 0 H LEU A 27 -5.645 1.297 0.858 1.00 62.40 H new ATOM 0 HA LEU A 27 -6.668 2.499 3.343 1.00 74.43 H new ATOM 0 HB2 LEU A 27 -5.534 -0.315 3.055 1.00 62.25 H new ATOM 0 HB3 LEU A 27 -5.749 0.502 4.590 1.00 62.25 H new ATOM 0 HG LEU A 27 -7.988 -0.234 2.673 1.00 25.21 H new ATOM 0 HD11 LEU A 27 -8.578 -1.925 4.377 1.00 13.34 H new ATOM 0 HD12 LEU A 27 -6.956 -2.210 3.701 1.00 13.34 H new ATOM 0 HD13 LEU A 27 -7.132 -1.478 5.314 1.00 13.34 H new ATOM 0 HD21 LEU A 27 -9.484 0.377 4.537 1.00 23.50 H new ATOM 0 HD22 LEU A 27 -8.078 0.914 5.485 1.00 23.50 H new ATOM 0 HD23 LEU A 27 -8.517 1.765 3.985 1.00 23.50 H new ATOM 401 N CYS A 28 -4.285 3.145 3.976 1.00 52.22 N ATOM 402 CA CYS A 28 -2.906 3.587 4.258 1.00 3.13 C ATOM 403 C CYS A 28 -2.355 2.933 5.532 1.00 73.42 C ATOM 404 O CYS A 28 -3.048 2.834 6.547 1.00 63.14 O ATOM 405 CB CYS A 28 -2.814 5.117 4.374 1.00 22.12 C ATOM 406 SG CYS A 28 -2.888 5.989 2.771 1.00 12.15 S ATOM 0 H CYS A 28 -4.997 3.579 4.563 1.00 52.22 H new ATOM 0 HA CYS A 28 -2.296 3.268 3.413 1.00 3.13 H new ATOM 0 HB2 CYS A 28 -3.627 5.473 5.007 1.00 22.12 H new ATOM 0 HB3 CYS A 28 -1.882 5.378 4.875 1.00 22.12 H new ATOM 411 N LEU A 29 -1.105 2.477 5.469 1.00 23.15 N ATOM 412 CA LEU A 29 -0.451 1.823 6.612 1.00 20.31 C ATOM 413 C LEU A 29 0.708 2.678 7.154 1.00 50.34 C ATOM 414 O LEU A 29 1.337 3.436 6.410 1.00 10.01 O ATOM 415 CB LEU A 29 0.070 0.431 6.209 1.00 3.00 C ATOM 416 CG LEU A 29 -1.005 -0.583 5.783 1.00 64.22 C ATOM 417 CD1 LEU A 29 -0.380 -1.944 5.498 1.00 14.41 C ATOM 418 CD2 LEU A 29 -2.092 -0.706 6.846 1.00 65.30 C ATOM 0 H LEU A 29 -0.519 2.547 4.637 1.00 23.15 H new ATOM 0 HA LEU A 29 -1.194 1.712 7.401 1.00 20.31 H new ATOM 0 HB2 LEU A 29 0.777 0.551 5.388 1.00 3.00 H new ATOM 0 HB3 LEU A 29 0.625 0.013 7.049 1.00 3.00 H new ATOM 0 HG LEU A 29 -1.467 -0.217 4.866 1.00 64.22 H new ATOM 0 HD11 LEU A 29 -1.158 -2.646 5.198 1.00 14.41 H new ATOM 0 HD12 LEU A 29 0.351 -1.848 4.695 1.00 14.41 H new ATOM 0 HD13 LEU A 29 0.115 -2.313 6.397 1.00 14.41 H new ATOM 0 HD21 LEU A 29 -2.840 -1.429 6.520 1.00 65.30 H new ATOM 0 HD22 LEU A 29 -1.648 -1.041 7.783 1.00 65.30 H new ATOM 0 HD23 LEU A 29 -2.566 0.264 6.995 1.00 65.30 H new ATOM 430 N PRO A 30 1.007 2.564 8.466 1.00 62.52 N ATOM 431 CA PRO A 30 2.091 3.331 9.108 1.00 32.41 C ATOM 432 C PRO A 30 3.478 3.041 8.502 1.00 61.42 C ATOM 433 O PRO A 30 3.772 1.913 8.099 1.00 53.03 O ATOM 434 CB PRO A 30 2.041 2.872 10.578 1.00 53.54 C ATOM 435 CG PRO A 30 1.307 1.574 10.555 1.00 44.22 C ATOM 436 CD PRO A 30 0.314 1.687 9.430 1.00 1.12 C ATOM 0 HA PRO A 30 1.950 4.403 8.974 1.00 32.41 H new ATOM 0 HB2 PRO A 30 3.044 2.751 10.987 1.00 53.54 H new ATOM 0 HB3 PRO A 30 1.528 3.604 11.202 1.00 53.54 H new ATOM 0 HG2 PRO A 30 1.990 0.741 10.392 1.00 44.22 H new ATOM 0 HG3 PRO A 30 0.804 1.392 11.505 1.00 44.22 H new ATOM 0 HD2 PRO A 30 0.082 0.714 8.997 1.00 1.12 H new ATOM 0 HD3 PRO A 30 -0.629 2.120 9.765 1.00 1.12 H new ATOM 444 N ARG A 31 4.340 4.060 8.477 1.00 74.11 N ATOM 445 CA ARG A 31 5.690 3.933 7.900 1.00 13.53 C ATOM 446 C ARG A 31 6.626 3.101 8.808 1.00 21.13 C ATOM 447 O ARG A 31 7.829 2.984 8.556 1.00 21.54 O ATOM 448 CB ARG A 31 6.277 5.331 7.645 1.00 13.42 C ATOM 449 CG ARG A 31 7.611 5.322 6.904 1.00 51.21 C ATOM 450 CD ARG A 31 8.112 6.731 6.612 1.00 14.44 C ATOM 451 NE ARG A 31 9.478 6.730 6.098 1.00 52.43 N ATOM 452 CZ ARG A 31 9.790 6.727 4.834 1.00 61.21 C ATOM 453 NH1 ARG A 31 8.869 6.702 3.921 1.00 2.14 N ATOM 454 NH2 ARG A 31 11.033 6.741 4.482 1.00 62.31 N ATOM 0 H ARG A 31 4.131 4.986 8.849 1.00 74.11 H new ATOM 0 HA ARG A 31 5.608 3.400 6.953 1.00 13.53 H new ATOM 0 HB2 ARG A 31 5.559 5.915 7.070 1.00 13.42 H new ATOM 0 HB3 ARG A 31 6.408 5.838 8.601 1.00 13.42 H new ATOM 0 HG2 ARG A 31 8.353 4.790 7.500 1.00 51.21 H new ATOM 0 HG3 ARG A 31 7.502 4.775 5.968 1.00 51.21 H new ATOM 0 HD2 ARG A 31 7.452 7.207 5.887 1.00 14.44 H new ATOM 0 HD3 ARG A 31 8.068 7.328 7.523 1.00 14.44 H new ATOM 0 HE ARG A 31 10.240 6.732 6.776 1.00 52.43 H new ATOM 0 HH11 ARG A 31 7.885 6.684 4.189 1.00 2.14 H new ATOM 0 HH12 ARG A 31 9.129 6.700 2.935 1.00 2.14 H new ATOM 0 HH21 ARG A 31 11.764 6.754 5.193 1.00 62.31 H new ATOM 0 HH22 ARG A 31 11.283 6.739 3.493 1.00 62.31 H new ATOM 468 N SER A 32 6.065 2.526 9.870 1.00 45.34 N ATOM 469 CA SER A 32 6.807 1.609 10.742 1.00 41.43 C ATOM 470 C SER A 32 7.277 0.371 9.964 1.00 10.40 C ATOM 471 O SER A 32 8.280 -0.260 10.315 1.00 23.30 O ATOM 472 CB SER A 32 5.937 1.185 11.934 1.00 44.30 C ATOM 473 OG SER A 32 5.480 2.317 12.665 1.00 40.30 O ATOM 0 H SER A 32 5.096 2.678 10.150 1.00 45.34 H new ATOM 0 HA SER A 32 7.687 2.134 11.115 1.00 41.43 H new ATOM 0 HB2 SER A 32 5.083 0.610 11.578 1.00 44.30 H new ATOM 0 HB3 SER A 32 6.510 0.531 12.592 1.00 44.30 H new ATOM 0 HG SER A 32 4.927 2.019 13.417 1.00 40.30 H new ATOM 479 N ALA A 33 6.553 0.041 8.897 1.00 21.22 N ATOM 480 CA ALA A 33 6.949 -1.038 7.986 1.00 10.42 C ATOM 481 C ALA A 33 7.864 -0.503 6.871 1.00 15.11 C ATOM 482 O ALA A 33 7.665 0.604 6.368 1.00 41.24 O ATOM 483 CB ALA A 33 5.717 -1.707 7.391 1.00 52.23 C ATOM 0 H ALA A 33 5.683 0.507 8.638 1.00 21.22 H new ATOM 0 HA ALA A 33 7.507 -1.781 8.556 1.00 10.42 H new ATOM 0 HB1 ALA A 33 6.026 -2.506 6.717 1.00 52.23 H new ATOM 0 HB2 ALA A 33 5.107 -2.124 8.192 1.00 52.23 H new ATOM 0 HB3 ALA A 33 5.135 -0.970 6.837 1.00 52.23 H new ATOM 489 N ALA A 34 8.869 -1.290 6.496 1.00 22.12 N ATOM 490 CA ALA A 34 9.848 -0.872 5.481 1.00 3.14 C ATOM 491 C ALA A 34 9.381 -1.199 4.051 1.00 53.21 C ATOM 492 O ALA A 34 8.735 -2.220 3.813 1.00 62.01 O ATOM 493 CB ALA A 34 11.201 -1.523 5.757 1.00 73.11 C ATOM 0 H ALA A 34 9.032 -2.222 6.877 1.00 22.12 H new ATOM 0 HA ALA A 34 9.945 0.212 5.549 1.00 3.14 H new ATOM 0 HB1 ALA A 34 11.918 -1.207 5.000 1.00 73.11 H new ATOM 0 HB2 ALA A 34 11.556 -1.220 6.742 1.00 73.11 H new ATOM 0 HB3 ALA A 34 11.096 -2.607 5.727 1.00 73.11 H new ATOM 499 N VAL A 35 9.721 -0.327 3.097 1.00 55.31 N ATOM 500 CA VAL A 35 9.341 -0.525 1.687 1.00 1.20 C ATOM 501 C VAL A 35 10.510 -1.065 0.837 1.00 73.20 C ATOM 502 O VAL A 35 10.387 -1.215 -0.382 1.00 34.21 O ATOM 503 CB VAL A 35 8.810 0.790 1.054 1.00 13.40 C ATOM 504 CG1 VAL A 35 7.585 1.300 1.813 1.00 32.40 C ATOM 505 CG2 VAL A 35 9.904 1.856 1.007 1.00 1.42 C ATOM 0 H VAL A 35 10.258 0.523 3.271 1.00 55.31 H new ATOM 0 HA VAL A 35 8.546 -1.270 1.689 1.00 1.20 H new ATOM 0 HB VAL A 35 8.509 0.574 0.029 1.00 13.40 H new ATOM 0 HG11 VAL A 35 7.230 2.222 1.353 1.00 32.40 H new ATOM 0 HG12 VAL A 35 6.796 0.549 1.777 1.00 32.40 H new ATOM 0 HG13 VAL A 35 7.855 1.493 2.851 1.00 32.40 H new ATOM 0 HG21 VAL A 35 9.506 2.767 0.559 1.00 1.42 H new ATOM 0 HG22 VAL A 35 10.248 2.070 2.019 1.00 1.42 H new ATOM 0 HG23 VAL A 35 10.740 1.493 0.409 1.00 1.42 H new ATOM 515 N ILE A 36 11.638 -1.363 1.487 1.00 30.43 N ATOM 516 CA ILE A 36 12.817 -1.920 0.798 1.00 23.24 C ATOM 517 C ILE A 36 12.581 -3.367 0.318 1.00 41.40 C ATOM 518 O ILE A 36 11.624 -4.020 0.736 1.00 71.52 O ATOM 519 CB ILE A 36 14.094 -1.848 1.697 1.00 63.55 C ATOM 520 CG1 ILE A 36 13.817 -2.302 3.149 1.00 34.03 C ATOM 521 CG2 ILE A 36 14.665 -0.432 1.691 1.00 45.34 C ATOM 522 CD1 ILE A 36 13.549 -3.783 3.319 1.00 32.22 C ATOM 0 H ILE A 36 11.765 -1.230 2.490 1.00 30.43 H new ATOM 0 HA ILE A 36 12.980 -1.300 -0.083 1.00 23.24 H new ATOM 0 HB ILE A 36 14.824 -2.538 1.274 1.00 63.55 H new ATOM 0 HG12 ILE A 36 14.672 -2.030 3.768 1.00 34.03 H new ATOM 0 HG13 ILE A 36 12.959 -1.747 3.529 1.00 34.03 H new ATOM 0 HG21 ILE A 36 15.554 -0.395 2.321 1.00 45.34 H new ATOM 0 HG22 ILE A 36 14.931 -0.151 0.672 1.00 45.34 H new ATOM 0 HG23 ILE A 36 13.919 0.263 2.076 1.00 45.34 H new ATOM 0 HD11 ILE A 36 13.367 -4.001 4.371 1.00 32.22 H new ATOM 0 HD12 ILE A 36 12.674 -4.064 2.733 1.00 32.22 H new ATOM 0 HD13 ILE A 36 14.413 -4.351 2.975 1.00 32.22 H new ATOM 534 N ASN A 37 13.451 -3.857 -0.570 1.00 42.41 N ATOM 535 CA ASN A 37 13.319 -5.220 -1.114 1.00 64.42 C ATOM 536 C ASN A 37 13.491 -6.288 -0.019 1.00 2.54 C ATOM 537 O ASN A 37 14.601 -6.761 0.240 1.00 13.33 O ATOM 538 CB ASN A 37 14.342 -5.460 -2.232 1.00 35.22 C ATOM 539 CG ASN A 37 14.142 -6.790 -2.948 1.00 31.33 C ATOM 540 OD1 ASN A 37 13.467 -6.868 -3.968 1.00 33.22 O ATOM 541 ND2 ASN A 37 14.719 -7.849 -2.414 1.00 42.13 N ATOM 0 H ASN A 37 14.252 -3.337 -0.929 1.00 42.41 H new ATOM 0 HA ASN A 37 12.312 -5.307 -1.522 1.00 64.42 H new ATOM 0 HB2 ASN A 37 14.275 -4.650 -2.958 1.00 35.22 H new ATOM 0 HB3 ASN A 37 15.347 -5.428 -1.810 1.00 35.22 H new ATOM 0 HD21 ASN A 37 14.609 -8.764 -2.851 1.00 42.13 H new ATOM 0 HD22 ASN A 37 15.275 -7.753 -1.564 1.00 42.13 H new ATOM 548 N ASP A 38 12.391 -6.651 0.626 1.00 11.53 N ATOM 549 CA ASP A 38 12.395 -7.698 1.645 1.00 72.53 C ATOM 550 C ASP A 38 11.297 -8.729 1.351 1.00 63.43 C ATOM 551 O ASP A 38 10.342 -8.444 0.632 1.00 33.33 O ATOM 552 CB ASP A 38 12.209 -7.081 3.038 1.00 15.44 C ATOM 553 CG ASP A 38 12.346 -8.104 4.149 1.00 4.21 C ATOM 554 OD1 ASP A 38 13.386 -8.788 4.203 1.00 22.15 O ATOM 555 OD2 ASP A 38 11.415 -8.238 4.965 1.00 23.42 O ATOM 0 H ASP A 38 11.475 -6.233 0.461 1.00 11.53 H new ATOM 0 HA ASP A 38 13.357 -8.210 1.624 1.00 72.53 H new ATOM 0 HB2 ASP A 38 12.946 -6.291 3.183 1.00 15.44 H new ATOM 0 HB3 ASP A 38 11.226 -6.615 3.097 1.00 15.44 H new ATOM 560 N LEU A 39 11.442 -9.928 1.898 1.00 60.31 N ATOM 561 CA LEU A 39 10.488 -11.009 1.645 1.00 62.33 C ATOM 562 C LEU A 39 9.335 -10.984 2.661 1.00 41.22 C ATOM 563 O LEU A 39 9.551 -10.800 3.860 1.00 72.20 O ATOM 564 CB LEU A 39 11.204 -12.368 1.674 1.00 24.51 C ATOM 565 CG LEU A 39 12.307 -12.566 0.609 1.00 11.31 C ATOM 566 CD1 LEU A 39 11.795 -12.183 -0.780 1.00 43.52 C ATOM 567 CD2 LEU A 39 13.569 -11.776 0.960 1.00 1.21 C ATOM 0 H LEU A 39 12.210 -10.181 2.520 1.00 60.31 H new ATOM 0 HA LEU A 39 10.061 -10.858 0.654 1.00 62.33 H new ATOM 0 HB2 LEU A 39 11.648 -12.503 2.660 1.00 24.51 H new ATOM 0 HB3 LEU A 39 10.459 -13.154 1.549 1.00 24.51 H new ATOM 0 HG LEU A 39 12.571 -13.624 0.597 1.00 11.31 H new ATOM 0 HD11 LEU A 39 12.588 -12.330 -1.513 1.00 43.52 H new ATOM 0 HD12 LEU A 39 10.941 -12.809 -1.038 1.00 43.52 H new ATOM 0 HD13 LEU A 39 11.491 -11.136 -0.780 1.00 43.52 H new ATOM 0 HD21 LEU A 39 14.325 -11.937 0.191 1.00 1.21 H new ATOM 0 HD22 LEU A 39 13.330 -10.714 1.017 1.00 1.21 H new ATOM 0 HD23 LEU A 39 13.953 -12.113 1.923 1.00 1.21 H new ATOM 579 N HIS A 40 8.110 -11.176 2.179 1.00 2.03 N ATOM 580 CA HIS A 40 6.923 -11.091 3.035 1.00 43.34 C ATOM 581 C HIS A 40 6.891 -12.215 4.086 1.00 13.12 C ATOM 582 O HIS A 40 6.651 -11.962 5.268 1.00 34.24 O ATOM 583 CB HIS A 40 5.656 -11.129 2.180 1.00 23.35 C ATOM 584 CG HIS A 40 4.403 -10.974 2.981 1.00 4.30 C ATOM 585 ND1 HIS A 40 3.521 -12.004 3.207 1.00 43.15 N ATOM 586 CD2 HIS A 40 3.886 -9.896 3.612 1.00 30.44 C ATOM 587 CE1 HIS A 40 2.515 -11.569 3.937 1.00 33.02 C ATOM 588 NE2 HIS A 40 2.712 -10.294 4.197 1.00 20.14 N ATOM 0 H HIS A 40 7.910 -11.391 1.202 1.00 2.03 H new ATOM 0 HA HIS A 40 6.969 -10.143 3.571 1.00 43.34 H new ATOM 0 HB2 HIS A 40 5.704 -10.335 1.434 1.00 23.35 H new ATOM 0 HB3 HIS A 40 5.619 -12.074 1.638 1.00 23.35 H new ATOM 0 HD1 HIS A 40 3.629 -12.958 2.862 1.00 43.15 H new ATOM 0 HD2 HIS A 40 4.317 -8.906 3.648 1.00 30.44 H new ATOM 0 HE1 HIS A 40 1.672 -12.158 4.266 1.00 33.02 H new ATOM 597 N GLY A 41 7.131 -13.448 3.652 1.00 31.45 N ATOM 598 CA GLY A 41 7.125 -14.580 4.574 1.00 52.13 C ATOM 599 C GLY A 41 5.741 -15.205 4.738 1.00 53.12 C ATOM 600 O GLY A 41 4.927 -14.745 5.540 1.00 20.53 O ATOM 0 H GLY A 41 7.330 -13.688 2.681 1.00 31.45 H new ATOM 0 HA2 GLY A 41 7.820 -15.339 4.215 1.00 52.13 H new ATOM 0 HA3 GLY A 41 7.487 -14.251 5.548 1.00 52.13 H new ATOM 604 N GLU A 42 5.477 -16.260 3.975 1.00 74.13 N ATOM 605 CA GLU A 42 4.174 -16.941 4.006 1.00 33.15 C ATOM 606 C GLU A 42 4.145 -18.089 5.036 1.00 62.31 C ATOM 607 O GLU A 42 3.155 -18.819 5.137 1.00 73.11 O ATOM 608 CB GLU A 42 3.822 -17.480 2.607 1.00 25.12 C ATOM 609 CG GLU A 42 3.466 -16.401 1.582 1.00 24.21 C ATOM 610 CD GLU A 42 4.582 -15.392 1.344 1.00 20.34 C ATOM 611 OE1 GLU A 42 5.642 -15.787 0.813 1.00 42.12 O ATOM 612 OE2 GLU A 42 4.401 -14.202 1.682 1.00 2.44 O ATOM 0 H GLU A 42 6.146 -16.669 3.323 1.00 74.13 H new ATOM 0 HA GLU A 42 3.430 -16.206 4.311 1.00 33.15 H new ATOM 0 HB2 GLU A 42 4.667 -18.056 2.230 1.00 25.12 H new ATOM 0 HB3 GLU A 42 2.982 -18.168 2.698 1.00 25.12 H new ATOM 0 HG2 GLU A 42 3.213 -16.880 0.636 1.00 24.21 H new ATOM 0 HG3 GLU A 42 2.575 -15.871 1.919 1.00 24.21 H new ATOM 619 N GLY A 43 5.226 -18.234 5.806 1.00 63.51 N ATOM 620 CA GLY A 43 5.322 -19.305 6.801 1.00 44.45 C ATOM 621 C GLY A 43 6.702 -19.960 6.825 1.00 31.35 C ATOM 622 O GLY A 43 7.447 -19.805 7.794 1.00 33.54 O ATOM 0 H GLY A 43 6.044 -17.626 5.760 1.00 63.51 H new ATOM 0 HA2 GLY A 43 5.098 -18.900 7.788 1.00 44.45 H new ATOM 0 HA3 GLY A 43 4.568 -20.063 6.589 1.00 44.45 H new ATOM 626 N PRO A 44 7.065 -20.717 5.772 1.00 40.21 N ATOM 627 CA PRO A 44 8.409 -21.320 5.641 1.00 41.32 C ATOM 628 C PRO A 44 9.529 -20.263 5.549 1.00 54.40 C ATOM 629 O PRO A 44 9.253 -19.061 5.459 1.00 52.13 O ATOM 630 CB PRO A 44 8.312 -22.124 4.326 1.00 3.30 C ATOM 631 CG PRO A 44 6.852 -22.301 4.083 1.00 34.13 C ATOM 632 CD PRO A 44 6.197 -21.066 4.631 1.00 41.45 C ATOM 0 HA PRO A 44 8.669 -21.925 6.510 1.00 41.32 H new ATOM 0 HB2 PRO A 44 8.786 -21.590 3.502 1.00 3.30 H new ATOM 0 HB3 PRO A 44 8.816 -23.086 4.415 1.00 3.30 H new ATOM 0 HG2 PRO A 44 6.643 -22.416 3.019 1.00 34.13 H new ATOM 0 HG3 PRO A 44 6.478 -23.196 4.580 1.00 34.13 H new ATOM 0 HD2 PRO A 44 6.159 -20.266 3.892 1.00 41.45 H new ATOM 0 HD3 PRO A 44 5.171 -21.258 4.946 1.00 41.45 H new ATOM 640 N PRO A 45 10.816 -20.683 5.590 1.00 24.21 N ATOM 641 CA PRO A 45 11.951 -19.763 5.385 1.00 20.51 C ATOM 642 C PRO A 45 11.879 -19.048 4.016 1.00 64.22 C ATOM 643 O PRO A 45 11.976 -19.690 2.966 1.00 1.51 O ATOM 644 CB PRO A 45 13.186 -20.680 5.465 1.00 25.22 C ATOM 645 CG PRO A 45 12.662 -22.068 5.286 1.00 1.11 C ATOM 646 CD PRO A 45 11.273 -22.060 5.860 1.00 64.03 C ATOM 0 HA PRO A 45 11.966 -18.960 6.122 1.00 20.51 H new ATOM 0 HB2 PRO A 45 13.911 -20.431 4.690 1.00 25.22 H new ATOM 0 HB3 PRO A 45 13.694 -20.572 6.423 1.00 25.22 H new ATOM 0 HG2 PRO A 45 12.648 -22.348 4.233 1.00 1.11 H new ATOM 0 HG3 PRO A 45 13.293 -22.793 5.800 1.00 1.11 H new ATOM 0 HD2 PRO A 45 10.633 -22.800 5.380 1.00 64.03 H new ATOM 0 HD3 PRO A 45 11.275 -22.284 6.927 1.00 64.03 H new ATOM 654 N PRO A 46 11.708 -17.706 4.023 1.00 42.43 N ATOM 655 CA PRO A 46 11.468 -16.900 2.802 1.00 43.33 C ATOM 656 C PRO A 46 12.416 -17.203 1.616 1.00 44.31 C ATOM 657 O PRO A 46 13.639 -17.078 1.733 1.00 52.51 O ATOM 658 CB PRO A 46 11.684 -15.466 3.301 1.00 44.51 C ATOM 659 CG PRO A 46 11.288 -15.509 4.737 1.00 50.11 C ATOM 660 CD PRO A 46 11.730 -16.861 5.236 1.00 54.44 C ATOM 0 HA PRO A 46 10.482 -17.111 2.389 1.00 43.33 H new ATOM 0 HB2 PRO A 46 12.723 -15.157 3.184 1.00 44.51 H new ATOM 0 HB3 PRO A 46 11.075 -14.755 2.742 1.00 44.51 H new ATOM 0 HG2 PRO A 46 11.766 -14.707 5.300 1.00 50.11 H new ATOM 0 HG3 PRO A 46 10.212 -15.381 4.851 1.00 50.11 H new ATOM 0 HD2 PRO A 46 12.726 -16.819 5.677 1.00 54.44 H new ATOM 0 HD3 PRO A 46 11.057 -17.244 6.003 1.00 54.44 H new ATOM 668 N PRO A 47 11.858 -17.608 0.453 1.00 14.23 N ATOM 669 CA PRO A 47 12.640 -17.807 -0.782 1.00 23.34 C ATOM 670 C PRO A 47 13.093 -16.479 -1.414 1.00 72.44 C ATOM 671 O PRO A 47 12.508 -15.424 -1.157 1.00 63.34 O ATOM 672 CB PRO A 47 11.663 -18.548 -1.703 1.00 42.34 C ATOM 673 CG PRO A 47 10.310 -18.123 -1.236 1.00 32.31 C ATOM 674 CD PRO A 47 10.430 -17.930 0.257 1.00 50.33 C ATOM 0 HA PRO A 47 13.565 -18.353 -0.597 1.00 23.34 H new ATOM 0 HB2 PRO A 47 11.824 -18.282 -2.748 1.00 42.34 H new ATOM 0 HB3 PRO A 47 11.788 -19.628 -1.626 1.00 42.34 H new ATOM 0 HG2 PRO A 47 10.000 -17.200 -1.726 1.00 32.31 H new ATOM 0 HG3 PRO A 47 9.560 -18.877 -1.473 1.00 32.31 H new ATOM 0 HD2 PRO A 47 9.786 -17.125 0.610 1.00 50.33 H new ATOM 0 HD3 PRO A 47 10.144 -18.830 0.802 1.00 50.33 H new ATOM 682 N VAL A 48 14.133 -16.532 -2.245 1.00 32.22 N ATOM 683 CA VAL A 48 14.721 -15.319 -2.828 1.00 44.43 C ATOM 684 C VAL A 48 14.461 -15.204 -4.346 1.00 23.05 C ATOM 685 O VAL A 48 15.021 -15.962 -5.143 1.00 34.24 O ATOM 686 CB VAL A 48 16.250 -15.272 -2.575 1.00 24.44 C ATOM 687 CG1 VAL A 48 16.863 -13.992 -3.138 1.00 22.54 C ATOM 688 CG2 VAL A 48 16.558 -15.405 -1.086 1.00 62.21 C ATOM 0 H VAL A 48 14.588 -17.399 -2.532 1.00 32.22 H new ATOM 0 HA VAL A 48 14.234 -14.478 -2.335 1.00 44.43 H new ATOM 0 HB VAL A 48 16.699 -16.118 -3.096 1.00 24.44 H new ATOM 0 HG11 VAL A 48 17.936 -13.987 -2.946 1.00 22.54 H new ATOM 0 HG12 VAL A 48 16.687 -13.946 -4.213 1.00 22.54 H new ATOM 0 HG13 VAL A 48 16.404 -13.127 -2.658 1.00 22.54 H new ATOM 0 HG21 VAL A 48 17.637 -15.369 -0.933 1.00 62.21 H new ATOM 0 HG22 VAL A 48 16.087 -14.586 -0.542 1.00 62.21 H new ATOM 0 HG23 VAL A 48 16.171 -16.355 -0.718 1.00 62.21 H new ATOM 698 N PRO A 49 13.593 -14.262 -4.765 1.00 32.32 N ATOM 699 CA PRO A 49 13.388 -13.933 -6.182 1.00 42.05 C ATOM 700 C PRO A 49 14.334 -12.811 -6.677 1.00 35.03 C ATOM 701 O PRO A 49 14.979 -12.137 -5.872 1.00 2.42 O ATOM 702 CB PRO A 49 11.932 -13.463 -6.181 1.00 75.32 C ATOM 703 CG PRO A 49 11.761 -12.782 -4.860 1.00 64.41 C ATOM 704 CD PRO A 49 12.711 -13.460 -3.895 1.00 72.02 C ATOM 0 HA PRO A 49 13.596 -14.769 -6.850 1.00 42.05 H new ATOM 0 HB2 PRO A 49 11.734 -12.781 -7.008 1.00 75.32 H new ATOM 0 HB3 PRO A 49 11.244 -14.302 -6.288 1.00 75.32 H new ATOM 0 HG2 PRO A 49 11.985 -11.718 -4.941 1.00 64.41 H new ATOM 0 HG3 PRO A 49 10.731 -12.865 -4.512 1.00 64.41 H new ATOM 0 HD2 PRO A 49 13.278 -12.732 -3.315 1.00 72.02 H new ATOM 0 HD3 PRO A 49 12.176 -14.088 -3.183 1.00 72.02 H new ATOM 712 N PRO A 50 14.434 -12.593 -8.012 1.00 24.33 N ATOM 713 CA PRO A 50 15.309 -11.542 -8.583 1.00 1.45 C ATOM 714 C PRO A 50 14.860 -10.112 -8.214 1.00 50.53 C ATOM 715 O PRO A 50 15.635 -9.158 -8.325 1.00 22.12 O ATOM 716 CB PRO A 50 15.199 -11.772 -10.100 1.00 74.33 C ATOM 717 CG PRO A 50 13.888 -12.464 -10.280 1.00 55.15 C ATOM 718 CD PRO A 50 13.719 -13.340 -9.068 1.00 11.14 C ATOM 0 HA PRO A 50 16.326 -11.614 -8.197 1.00 1.45 H new ATOM 0 HB2 PRO A 50 15.229 -10.830 -10.647 1.00 74.33 H new ATOM 0 HB3 PRO A 50 16.023 -12.382 -10.470 1.00 74.33 H new ATOM 0 HG2 PRO A 50 13.073 -11.744 -10.359 1.00 55.15 H new ATOM 0 HG3 PRO A 50 13.880 -13.056 -11.195 1.00 55.15 H new ATOM 0 HD2 PRO A 50 12.668 -13.484 -8.818 1.00 11.14 H new ATOM 0 HD3 PRO A 50 14.149 -14.330 -9.223 1.00 11.14 H new ATOM 726 N ALA A 51 13.603 -9.977 -7.789 1.00 72.13 N ATOM 727 CA ALA A 51 13.043 -8.696 -7.338 1.00 52.31 C ATOM 728 C ALA A 51 11.729 -8.932 -6.581 1.00 50.42 C ATOM 729 O ALA A 51 10.982 -9.859 -6.909 1.00 33.31 O ATOM 730 CB ALA A 51 12.819 -7.758 -8.524 1.00 42.44 C ATOM 0 H ALA A 51 12.941 -10.752 -7.747 1.00 72.13 H new ATOM 0 HA ALA A 51 13.756 -8.223 -6.662 1.00 52.31 H new ATOM 0 HB1 ALA A 51 12.404 -6.815 -8.169 1.00 42.44 H new ATOM 0 HB2 ALA A 51 13.769 -7.571 -9.024 1.00 42.44 H new ATOM 0 HB3 ALA A 51 12.124 -8.219 -9.226 1.00 42.44 H new ATOM 736 N GLN A 52 11.446 -8.118 -5.562 1.00 41.51 N ATOM 737 CA GLN A 52 10.222 -8.297 -4.771 1.00 23.13 C ATOM 738 C GLN A 52 9.919 -7.088 -3.867 1.00 13.53 C ATOM 739 O GLN A 52 10.808 -6.321 -3.495 1.00 51.12 O ATOM 740 CB GLN A 52 10.342 -9.568 -3.911 1.00 5.40 C ATOM 741 CG GLN A 52 9.043 -9.985 -3.227 1.00 31.04 C ATOM 742 CD GLN A 52 7.927 -10.318 -4.210 1.00 12.40 C ATOM 743 OE1 GLN A 52 6.752 -10.130 -3.923 1.00 72.31 O ATOM 744 NE2 GLN A 52 8.282 -10.812 -5.382 1.00 53.22 N ATOM 0 H GLN A 52 12.036 -7.340 -5.267 1.00 41.51 H new ATOM 0 HA GLN A 52 9.394 -8.391 -5.474 1.00 23.13 H new ATOM 0 HB2 GLN A 52 10.688 -10.388 -4.541 1.00 5.40 H new ATOM 0 HB3 GLN A 52 11.105 -9.407 -3.150 1.00 5.40 H new ATOM 0 HG2 GLN A 52 9.234 -10.853 -2.597 1.00 31.04 H new ATOM 0 HG3 GLN A 52 8.712 -9.181 -2.570 1.00 31.04 H new ATOM 0 HE21 GLN A 52 9.268 -10.959 -5.596 1.00 53.22 H new ATOM 0 HE22 GLN A 52 7.570 -11.047 -6.073 1.00 53.22 H new ATOM 753 N HIS A 53 8.641 -6.915 -3.542 1.00 41.30 N ATOM 754 CA HIS A 53 8.210 -5.944 -2.531 1.00 11.23 C ATOM 755 C HIS A 53 7.850 -6.664 -1.218 1.00 43.31 C ATOM 756 O HIS A 53 7.331 -7.779 -1.240 1.00 21.11 O ATOM 757 CB HIS A 53 7.003 -5.140 -3.038 1.00 71.10 C ATOM 758 CG HIS A 53 7.333 -4.142 -4.111 1.00 50.34 C ATOM 759 ND1 HIS A 53 7.692 -4.498 -5.390 1.00 31.15 N ATOM 760 CD2 HIS A 53 7.346 -2.786 -4.087 1.00 72.43 C ATOM 761 CE1 HIS A 53 7.913 -3.412 -6.103 1.00 13.50 C ATOM 762 NE2 HIS A 53 7.709 -2.359 -5.340 1.00 41.14 N ATOM 0 H HIS A 53 7.876 -7.439 -3.967 1.00 41.30 H new ATOM 0 HA HIS A 53 9.034 -5.256 -2.342 1.00 11.23 H new ATOM 0 HB2 HIS A 53 6.254 -5.833 -3.421 1.00 71.10 H new ATOM 0 HB3 HIS A 53 6.551 -4.615 -2.196 1.00 71.10 H new ATOM 0 HD2 HIS A 53 7.114 -2.159 -3.239 1.00 72.43 H new ATOM 0 HE1 HIS A 53 8.212 -3.390 -7.141 1.00 13.50 H new ATOM 0 HE2 HIS A 53 7.805 -1.386 -5.632 1.00 41.14 H new ATOM 771 N PRO A 54 8.107 -6.027 -0.056 1.00 2.31 N ATOM 772 CA PRO A 54 7.829 -6.632 1.264 1.00 70.24 C ATOM 773 C PRO A 54 6.339 -6.968 1.467 1.00 12.04 C ATOM 774 O PRO A 54 5.995 -7.883 2.217 1.00 74.11 O ATOM 775 CB PRO A 54 8.291 -5.552 2.261 1.00 62.10 C ATOM 776 CG PRO A 54 8.305 -4.284 1.474 1.00 12.14 C ATOM 777 CD PRO A 54 8.682 -4.676 0.073 1.00 63.45 C ATOM 0 HA PRO A 54 8.341 -7.586 1.386 1.00 70.24 H new ATOM 0 HB2 PRO A 54 7.612 -5.482 3.111 1.00 62.10 H new ATOM 0 HB3 PRO A 54 9.279 -5.780 2.661 1.00 62.10 H new ATOM 0 HG2 PRO A 54 7.329 -3.800 1.495 1.00 12.14 H new ATOM 0 HG3 PRO A 54 9.022 -3.575 1.888 1.00 12.14 H new ATOM 0 HD2 PRO A 54 8.268 -3.988 -0.664 1.00 63.45 H new ATOM 0 HD3 PRO A 54 9.763 -4.682 -0.068 1.00 63.45 H new ATOM 785 N ASN A 55 5.468 -6.213 0.792 1.00 43.20 N ATOM 786 CA ASN A 55 4.011 -6.368 0.928 1.00 65.34 C ATOM 787 C ASN A 55 3.544 -6.326 2.399 1.00 53.20 C ATOM 788 O ASN A 55 2.956 -7.285 2.901 1.00 22.43 O ATOM 789 CB ASN A 55 3.540 -7.667 0.252 1.00 31.51 C ATOM 790 CG ASN A 55 3.671 -7.613 -1.259 1.00 61.42 C ATOM 791 OD1 ASN A 55 4.523 -6.915 -1.800 1.00 0.14 O ATOM 792 ND2 ASN A 55 2.832 -8.351 -1.952 1.00 54.02 N ATOM 0 H ASN A 55 5.747 -5.481 0.139 1.00 43.20 H new ATOM 0 HA ASN A 55 3.554 -5.516 0.424 1.00 65.34 H new ATOM 0 HB2 ASN A 55 4.123 -8.505 0.635 1.00 31.51 H new ATOM 0 HB3 ASN A 55 2.500 -7.855 0.517 1.00 31.51 H new ATOM 0 HD21 ASN A 55 2.878 -8.355 -2.971 1.00 54.02 H new ATOM 0 HD22 ASN A 55 2.136 -8.920 -1.471 1.00 54.02 H new ATOM 799 N PRO A 56 3.786 -5.203 3.105 1.00 23.32 N ATOM 800 CA PRO A 56 3.308 -5.013 4.489 1.00 33.14 C ATOM 801 C PRO A 56 1.778 -5.106 4.593 1.00 12.20 C ATOM 802 O PRO A 56 1.222 -5.275 5.679 1.00 52.32 O ATOM 803 CB PRO A 56 3.796 -3.602 4.850 1.00 62.34 C ATOM 804 CG PRO A 56 4.921 -3.337 3.905 1.00 52.31 C ATOM 805 CD PRO A 56 4.542 -4.030 2.627 1.00 20.21 C ATOM 0 HA PRO A 56 3.683 -5.785 5.161 1.00 33.14 H new ATOM 0 HB2 PRO A 56 3.000 -2.866 4.735 1.00 62.34 H new ATOM 0 HB3 PRO A 56 4.129 -3.551 5.887 1.00 62.34 H new ATOM 0 HG2 PRO A 56 5.057 -2.267 3.746 1.00 52.31 H new ATOM 0 HG3 PRO A 56 5.862 -3.723 4.297 1.00 52.31 H new ATOM 0 HD2 PRO A 56 3.935 -3.392 1.985 1.00 20.21 H new ATOM 0 HD3 PRO A 56 5.419 -4.322 2.049 1.00 20.21 H new ATOM 813 N CYS A 57 1.111 -4.985 3.448 1.00 45.21 N ATOM 814 CA CYS A 57 -0.352 -5.038 3.377 1.00 71.43 C ATOM 815 C CYS A 57 -0.829 -6.494 3.233 1.00 54.31 C ATOM 816 O CYS A 57 -0.249 -7.267 2.470 1.00 73.54 O ATOM 817 CB CYS A 57 -0.836 -4.218 2.172 1.00 21.11 C ATOM 818 SG CYS A 57 0.159 -2.722 1.835 1.00 2.11 S ATOM 0 H CYS A 57 1.565 -4.848 2.545 1.00 45.21 H new ATOM 0 HA CYS A 57 -0.765 -4.622 4.296 1.00 71.43 H new ATOM 0 HB2 CYS A 57 -0.827 -4.854 1.287 1.00 21.11 H new ATOM 0 HB3 CYS A 57 -1.871 -3.922 2.341 1.00 21.11 H new ATOM 823 N PRO A 58 -1.891 -6.890 3.965 1.00 65.03 N ATOM 824 CA PRO A 58 -2.394 -8.279 3.944 1.00 73.04 C ATOM 825 C PRO A 58 -3.104 -8.649 2.625 1.00 11.41 C ATOM 826 O PRO A 58 -3.731 -7.795 1.992 1.00 24.04 O ATOM 827 CB PRO A 58 -3.382 -8.304 5.119 1.00 20.44 C ATOM 828 CG PRO A 58 -3.864 -6.898 5.232 1.00 73.35 C ATOM 829 CD PRO A 58 -2.688 -6.028 4.868 1.00 10.14 C ATOM 0 HA PRO A 58 -1.585 -9.005 4.024 1.00 73.04 H new ATOM 0 HB2 PRO A 58 -4.206 -8.992 4.930 1.00 20.44 H new ATOM 0 HB3 PRO A 58 -2.897 -8.632 6.038 1.00 20.44 H new ATOM 0 HG2 PRO A 58 -4.705 -6.718 4.562 1.00 73.35 H new ATOM 0 HG3 PRO A 58 -4.210 -6.684 6.243 1.00 73.35 H new ATOM 0 HD2 PRO A 58 -3.005 -5.111 4.372 1.00 10.14 H new ATOM 0 HD3 PRO A 58 -2.118 -5.733 5.749 1.00 10.14 H new ATOM 837 N PRO A 59 -3.019 -9.938 2.197 1.00 52.31 N ATOM 838 CA PRO A 59 -3.667 -10.415 0.960 1.00 11.15 C ATOM 839 C PRO A 59 -5.101 -9.881 0.792 1.00 64.13 C ATOM 840 O PRO A 59 -5.938 -9.999 1.694 1.00 45.42 O ATOM 841 CB PRO A 59 -3.662 -11.936 1.137 1.00 13.54 C ATOM 842 CG PRO A 59 -2.438 -12.205 1.945 1.00 20.43 C ATOM 843 CD PRO A 59 -2.285 -11.026 2.880 1.00 62.00 C ATOM 0 HA PRO A 59 -3.148 -10.072 0.065 1.00 11.15 H new ATOM 0 HB2 PRO A 59 -4.561 -12.281 1.648 1.00 13.54 H new ATOM 0 HB3 PRO A 59 -3.626 -12.449 0.176 1.00 13.54 H new ATOM 0 HG2 PRO A 59 -2.537 -13.135 2.504 1.00 20.43 H new ATOM 0 HG3 PRO A 59 -1.563 -12.310 1.304 1.00 20.43 H new ATOM 0 HD2 PRO A 59 -2.706 -11.237 3.863 1.00 62.00 H new ATOM 0 HD3 PRO A 59 -1.237 -10.768 3.031 1.00 62.00 H new ATOM 851 N GLY A 60 -5.383 -9.318 -0.379 1.00 14.23 N ATOM 852 CA GLY A 60 -6.612 -8.556 -0.581 1.00 71.24 C ATOM 853 C GLY A 60 -6.320 -7.068 -0.734 1.00 52.10 C ATOM 854 O GLY A 60 -7.103 -6.321 -1.313 1.00 62.53 O ATOM 0 H GLY A 60 -4.780 -9.374 -1.200 1.00 14.23 H new ATOM 0 HA2 GLY A 60 -7.127 -8.921 -1.469 1.00 71.24 H new ATOM 0 HA3 GLY A 60 -7.283 -8.713 0.264 1.00 71.24 H new ATOM 858 N TYR A 61 -5.186 -6.648 -0.174 1.00 73.33 N ATOM 859 CA TYR A 61 -4.642 -5.298 -0.358 1.00 30.03 C ATOM 860 C TYR A 61 -3.126 -5.377 -0.591 1.00 50.34 C ATOM 861 O TYR A 61 -2.394 -5.941 0.221 1.00 71.33 O ATOM 862 CB TYR A 61 -4.934 -4.408 0.865 1.00 34.50 C ATOM 863 CG TYR A 61 -6.393 -4.015 1.018 1.00 2.14 C ATOM 864 CD1 TYR A 61 -7.293 -4.823 1.709 1.00 74.32 C ATOM 865 CD2 TYR A 61 -6.868 -2.830 0.467 1.00 43.43 C ATOM 866 CE1 TYR A 61 -8.619 -4.457 1.848 1.00 62.02 C ATOM 867 CE2 TYR A 61 -8.189 -2.458 0.604 1.00 51.34 C ATOM 868 CZ TYR A 61 -9.061 -3.274 1.292 1.00 10.44 C ATOM 869 OH TYR A 61 -10.379 -2.903 1.432 1.00 23.25 O ATOM 0 H TYR A 61 -4.612 -7.239 0.427 1.00 73.33 H new ATOM 0 HA TYR A 61 -5.125 -4.852 -1.227 1.00 30.03 H new ATOM 0 HB2 TYR A 61 -4.615 -4.932 1.766 1.00 34.50 H new ATOM 0 HB3 TYR A 61 -4.332 -3.502 0.793 1.00 34.50 H new ATOM 0 HD1 TYR A 61 -6.949 -5.750 2.143 1.00 74.32 H new ATOM 0 HD2 TYR A 61 -6.190 -2.189 -0.078 1.00 43.43 H new ATOM 0 HE1 TYR A 61 -9.305 -5.093 2.388 1.00 62.02 H new ATOM 0 HE2 TYR A 61 -8.539 -1.531 0.174 1.00 51.34 H new ATOM 0 HH TYR A 61 -10.527 -2.044 0.984 1.00 23.25 H new ATOM 879 N GLU A 62 -2.662 -4.823 -1.702 1.00 3.05 N ATOM 880 CA GLU A 62 -1.240 -4.882 -2.066 1.00 23.41 C ATOM 881 C GLU A 62 -0.626 -3.476 -2.166 1.00 21.41 C ATOM 882 O GLU A 62 -1.328 -2.498 -2.434 1.00 54.22 O ATOM 883 CB GLU A 62 -1.093 -5.646 -3.392 1.00 61.45 C ATOM 884 CG GLU A 62 -1.813 -4.997 -4.570 1.00 72.40 C ATOM 885 CD GLU A 62 -1.885 -5.912 -5.781 1.00 5.43 C ATOM 886 OE1 GLU A 62 -0.923 -5.934 -6.578 1.00 14.50 O ATOM 887 OE2 GLU A 62 -2.903 -6.625 -5.930 1.00 13.34 O ATOM 0 H GLU A 62 -3.246 -4.324 -2.374 1.00 3.05 H new ATOM 0 HA GLU A 62 -0.695 -5.409 -1.283 1.00 23.41 H new ATOM 0 HB2 GLU A 62 -0.033 -5.734 -3.632 1.00 61.45 H new ATOM 0 HB3 GLU A 62 -1.475 -6.658 -3.260 1.00 61.45 H new ATOM 0 HG2 GLU A 62 -2.823 -4.720 -4.267 1.00 72.40 H new ATOM 0 HG3 GLU A 62 -1.298 -4.076 -4.844 1.00 72.40 H new ATOM 894 N PRO A 63 0.698 -3.347 -1.931 1.00 73.54 N ATOM 895 CA PRO A 63 1.381 -2.043 -1.966 1.00 55.32 C ATOM 896 C PRO A 63 1.398 -1.406 -3.368 1.00 4.31 C ATOM 897 O PRO A 63 1.589 -2.093 -4.374 1.00 45.21 O ATOM 898 CB PRO A 63 2.809 -2.375 -1.501 1.00 32.51 C ATOM 899 CG PRO A 63 2.983 -3.821 -1.819 1.00 64.32 C ATOM 900 CD PRO A 63 1.630 -4.449 -1.613 1.00 14.33 C ATOM 0 HA PRO A 63 0.873 -1.308 -1.342 1.00 55.32 H new ATOM 0 HB2 PRO A 63 3.547 -1.764 -2.020 1.00 32.51 H new ATOM 0 HB3 PRO A 63 2.932 -2.186 -0.435 1.00 32.51 H new ATOM 0 HG2 PRO A 63 3.326 -3.958 -2.844 1.00 64.32 H new ATOM 0 HG3 PRO A 63 3.730 -4.278 -1.169 1.00 64.32 H new ATOM 0 HD2 PRO A 63 1.479 -5.306 -2.269 1.00 14.33 H new ATOM 0 HD3 PRO A 63 1.501 -4.803 -0.590 1.00 14.33 H new ATOM 908 N ASP A 64 1.194 -0.091 -3.418 1.00 14.03 N ATOM 909 CA ASP A 64 1.207 0.656 -4.685 1.00 72.15 C ATOM 910 C ASP A 64 2.388 1.635 -4.735 1.00 70.32 C ATOM 911 O ASP A 64 2.618 2.396 -3.789 1.00 55.34 O ATOM 912 CB ASP A 64 -0.112 1.423 -4.861 1.00 25.13 C ATOM 913 CG ASP A 64 -0.129 2.306 -6.107 1.00 15.41 C ATOM 914 OD1 ASP A 64 -0.131 1.767 -7.234 1.00 65.50 O ATOM 915 OD2 ASP A 64 -0.161 3.546 -5.969 1.00 13.41 O ATOM 0 H ASP A 64 1.017 0.485 -2.595 1.00 14.03 H new ATOM 0 HA ASP A 64 1.319 -0.061 -5.498 1.00 72.15 H new ATOM 0 HB2 ASP A 64 -0.935 0.711 -4.916 1.00 25.13 H new ATOM 0 HB3 ASP A 64 -0.285 2.043 -3.981 1.00 25.13 H new ATOM 920 N ASP A 65 3.136 1.617 -5.838 1.00 14.32 N ATOM 921 CA ASP A 65 4.248 2.553 -6.017 1.00 73.22 C ATOM 922 C ASP A 65 3.888 3.682 -6.998 1.00 73.51 C ATOM 923 O ASP A 65 3.775 3.466 -8.211 1.00 74.44 O ATOM 924 CB ASP A 65 5.493 1.814 -6.530 1.00 12.54 C ATOM 925 CG ASP A 65 5.953 0.705 -5.598 1.00 42.23 C ATOM 926 OD1 ASP A 65 6.455 1.019 -4.496 1.00 20.34 O ATOM 927 OD2 ASP A 65 5.838 -0.483 -5.972 1.00 24.12 O ATOM 0 H ASP A 65 2.995 0.971 -6.615 1.00 14.32 H new ATOM 0 HA ASP A 65 4.458 2.996 -5.043 1.00 73.22 H new ATOM 0 HB2 ASP A 65 5.278 1.390 -7.511 1.00 12.54 H new ATOM 0 HB3 ASP A 65 6.304 2.530 -6.662 1.00 12.54 H new ATOM 932 N GLN A 66 3.685 4.886 -6.466 1.00 0.43 N ATOM 933 CA GLN A 66 3.634 6.105 -7.280 1.00 10.12 C ATOM 934 C GLN A 66 4.756 7.074 -6.860 1.00 33.23 C ATOM 935 O GLN A 66 4.702 7.685 -5.792 1.00 13.14 O ATOM 936 CB GLN A 66 2.239 6.761 -7.230 1.00 61.45 C ATOM 937 CG GLN A 66 1.654 6.968 -5.835 1.00 74.34 C ATOM 938 CD GLN A 66 0.240 7.547 -5.880 1.00 40.25 C ATOM 939 OE1 GLN A 66 -0.595 7.265 -5.026 1.00 53.34 O ATOM 940 NE2 GLN A 66 -0.041 8.371 -6.875 1.00 30.33 N ATOM 0 H GLN A 66 3.552 5.047 -5.468 1.00 0.43 H new ATOM 0 HA GLN A 66 3.805 5.835 -8.322 1.00 10.12 H new ATOM 0 HB2 GLN A 66 2.295 7.729 -7.728 1.00 61.45 H new ATOM 0 HB3 GLN A 66 1.548 6.146 -7.806 1.00 61.45 H new ATOM 0 HG2 GLN A 66 1.638 6.016 -5.305 1.00 74.34 H new ATOM 0 HG3 GLN A 66 2.301 7.637 -5.268 1.00 74.34 H new ATOM 0 HE21 GLN A 66 0.670 8.590 -7.572 1.00 30.33 H new ATOM 0 HE22 GLN A 66 -0.969 8.788 -6.945 1.00 30.33 H new ATOM 949 N ASP A 67 5.783 7.184 -7.701 1.00 63.25 N ATOM 950 CA ASP A 67 6.976 7.972 -7.378 1.00 12.24 C ATOM 951 C ASP A 67 6.655 9.473 -7.273 1.00 73.33 C ATOM 952 O ASP A 67 6.772 10.072 -6.198 1.00 72.30 O ATOM 953 CB ASP A 67 8.056 7.719 -8.432 1.00 55.00 C ATOM 954 CG ASP A 67 8.258 6.235 -8.685 1.00 62.01 C ATOM 955 OD1 ASP A 67 9.055 5.600 -7.962 1.00 2.13 O ATOM 956 OD2 ASP A 67 7.596 5.692 -9.596 1.00 21.52 O ATOM 0 H ASP A 67 5.815 6.735 -8.617 1.00 63.25 H new ATOM 0 HA ASP A 67 7.344 7.656 -6.402 1.00 12.24 H new ATOM 0 HB2 ASP A 67 7.778 8.212 -9.363 1.00 55.00 H new ATOM 0 HB3 ASP A 67 8.996 8.163 -8.104 1.00 55.00 H new ATOM 961 N SER A 68 6.247 10.079 -8.386 1.00 20.52 N ATOM 962 CA SER A 68 5.860 11.495 -8.394 1.00 40.55 C ATOM 963 C SER A 68 4.979 11.824 -9.607 1.00 73.00 C ATOM 964 O SER A 68 4.564 10.932 -10.351 1.00 62.25 O ATOM 965 CB SER A 68 7.099 12.404 -8.404 1.00 30.23 C ATOM 966 OG SER A 68 7.724 12.417 -9.677 1.00 23.24 O ATOM 0 H SER A 68 6.175 9.617 -9.292 1.00 20.52 H new ATOM 0 HA SER A 68 5.289 11.678 -7.483 1.00 40.55 H new ATOM 0 HB2 SER A 68 6.810 13.418 -8.129 1.00 30.23 H new ATOM 0 HB3 SER A 68 7.810 12.061 -7.652 1.00 30.23 H new ATOM 0 HG SER A 68 8.507 13.005 -9.651 1.00 23.24 H new ATOM 972 N CYS A 69 4.692 13.112 -9.790 1.00 23.13 N ATOM 973 CA CYS A 69 3.886 13.593 -10.922 1.00 63.32 C ATOM 974 C CYS A 69 4.530 13.299 -12.288 1.00 71.14 C ATOM 975 O CYS A 69 3.825 13.129 -13.283 1.00 3.43 O ATOM 976 CB CYS A 69 3.644 15.105 -10.800 1.00 42.44 C ATOM 977 SG CYS A 69 2.183 15.565 -9.810 1.00 72.45 S ATOM 0 H CYS A 69 5.008 13.852 -9.163 1.00 23.13 H new ATOM 0 HA CYS A 69 2.942 13.049 -10.877 1.00 63.32 H new ATOM 0 HB2 CYS A 69 4.527 15.566 -10.356 1.00 42.44 H new ATOM 0 HB3 CYS A 69 3.535 15.524 -11.800 1.00 42.44 H new ATOM 982 N VAL A 70 5.861 13.256 -12.342 1.00 74.50 N ATOM 983 CA VAL A 70 6.574 13.115 -13.620 1.00 13.32 C ATOM 984 C VAL A 70 7.708 12.078 -13.557 1.00 2.45 C ATOM 985 O VAL A 70 8.239 11.772 -12.488 1.00 15.13 O ATOM 986 CB VAL A 70 7.162 14.474 -14.091 1.00 53.52 C ATOM 987 CG1 VAL A 70 6.054 15.505 -14.304 1.00 4.11 C ATOM 988 CG2 VAL A 70 8.197 14.997 -13.094 1.00 23.03 C ATOM 0 H VAL A 70 6.468 13.316 -11.524 1.00 74.50 H new ATOM 0 HA VAL A 70 5.830 12.766 -14.336 1.00 13.32 H new ATOM 0 HB VAL A 70 7.661 14.308 -15.046 1.00 53.52 H new ATOM 0 HG11 VAL A 70 6.492 16.447 -14.633 1.00 4.11 H new ATOM 0 HG12 VAL A 70 5.361 15.142 -15.063 1.00 4.11 H new ATOM 0 HG13 VAL A 70 5.518 15.662 -13.368 1.00 4.11 H new ATOM 0 HG21 VAL A 70 8.593 15.949 -13.447 1.00 23.03 H new ATOM 0 HG22 VAL A 70 7.726 15.138 -12.121 1.00 23.03 H new ATOM 0 HG23 VAL A 70 9.010 14.277 -13.002 1.00 23.03 H new ATOM 998 N ASP A 71 8.067 11.547 -14.722 1.00 62.24 N ATOM 999 CA ASP A 71 9.190 10.610 -14.854 1.00 22.03 C ATOM 1000 C ASP A 71 10.548 11.346 -14.831 1.00 52.23 C ATOM 1001 O ASP A 71 10.869 12.050 -15.821 1.00 37.95 O ATOM 1002 CB ASP A 71 9.042 9.814 -16.157 1.00 62.03 C ATOM 1003 CG ASP A 71 7.774 8.978 -16.190 1.00 51.10 C ATOM 1004 OD1 ASP A 71 6.688 9.540 -16.437 1.00 21.23 O ATOM 1005 OD2 ASP A 71 7.863 7.748 -15.966 1.00 4.53 O ATOM 1006 OXT ASP A 71 11.291 11.214 -13.828 1.00 37.95 O ATOM 0 H ASP A 71 7.592 11.750 -15.602 1.00 62.24 H new ATOM 0 HA ASP A 71 9.170 9.929 -14.003 1.00 22.03 H new ATOM 0 HB2 ASP A 71 9.040 10.503 -17.001 1.00 62.03 H new ATOM 0 HB3 ASP A 71 9.906 9.161 -16.280 1.00 62.03 H new TER 1011 ASP A 71