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 66 GLN :FLIP amide:sc= 0.846 F(o=-0.14,f=1.8) USER MOD Set 1.2: A 68 SER OG : rot 131:sc= 0.977 USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 4 ASN : amide:sc= -0.0448 X(o=-0.045,f=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.0779 USER MOD Single : A 14 LYS NZ :NH3+ 153:sc= 1.29 (180deg=0.797) USER MOD Single : A 17 MET CE :methyl -152:sc= -0.295 (180deg=-1.6) USER MOD Single : A 18 LYS NZ :NH3+ -163:sc= 0.828 (180deg=0.264) USER MOD Single : A 21 ASN : amide:sc= -0.545 K(o=-0.55,f=-11!) USER MOD Single : A 22 HIS : no HD1:sc=-0.00562 X(o=-0.0056,f=-0.044) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot -125:sc= 2.18 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -4.14! C(o=-4.1!,f=-10!) USER MOD Single : A 40 HIS : no HD1:sc= -0.22 X(o=-0.22,f=-0.22) USER MOD Single : A 52 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 53 HIS : no HD1:sc= -0.305 K(o=-0.3,f=-2.7!) USER MOD Single : A 55 ASN : amide:sc= -0.0584 K(o=-0.058,f=-2.2!) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -4.222 -0.814 -18.384 1.00 10.33 N ATOM 2 CA SER A 1 -3.062 -0.214 -17.665 1.00 52.34 C ATOM 3 C SER A 1 -2.508 0.998 -18.417 1.00 63.35 C ATOM 4 O SER A 1 -2.394 0.982 -19.644 1.00 43.02 O ATOM 5 CB SER A 1 -1.948 -1.252 -17.468 1.00 33.11 C ATOM 6 OG SER A 1 -0.857 -0.704 -16.744 1.00 55.14 O ATOM 0 H1 SER A 1 -4.576 -1.633 -17.850 1.00 10.33 H new ATOM 0 H2 SER A 1 -4.979 -0.106 -18.473 1.00 10.33 H new ATOM 0 H3 SER A 1 -3.922 -1.122 -19.331 1.00 10.33 H new ATOM 0 HA SER A 1 -3.419 0.116 -16.690 1.00 52.34 H new ATOM 0 HB2 SER A 1 -2.343 -2.117 -16.935 1.00 33.11 H new ATOM 0 HB3 SER A 1 -1.602 -1.607 -18.439 1.00 33.11 H new ATOM 0 HG SER A 1 -0.163 -1.387 -16.632 1.00 55.14 H new ATOM 14 N ASP A 2 -2.165 2.053 -17.678 1.00 52.23 N ATOM 15 CA ASP A 2 -1.672 3.299 -18.276 1.00 22.12 C ATOM 16 C ASP A 2 -0.442 3.831 -17.523 1.00 62.10 C ATOM 17 O ASP A 2 -0.285 3.597 -16.323 1.00 43.12 O ATOM 18 CB ASP A 2 -2.790 4.354 -18.283 1.00 44.42 C ATOM 19 CG ASP A 2 -4.020 3.882 -19.042 1.00 34.41 C ATOM 20 OD1 ASP A 2 -4.095 4.110 -20.266 1.00 31.34 O ATOM 21 OD2 ASP A 2 -4.912 3.260 -18.419 1.00 53.51 O ATOM 0 H ASP A 2 -2.219 2.072 -16.660 1.00 52.23 H new ATOM 0 HA ASP A 2 -1.370 3.088 -19.302 1.00 22.12 H new ATOM 0 HB2 ASP A 2 -3.068 4.593 -17.257 1.00 44.42 H new ATOM 0 HB3 ASP A 2 -2.417 5.273 -18.735 1.00 44.42 H new ATOM 26 N VAL A 3 0.429 4.542 -18.237 1.00 41.13 N ATOM 27 CA VAL A 3 1.653 5.099 -17.651 1.00 41.31 C ATOM 28 C VAL A 3 1.408 6.497 -17.058 1.00 30.24 C ATOM 29 O VAL A 3 0.594 7.267 -17.570 1.00 2.22 O ATOM 30 CB VAL A 3 2.788 5.174 -18.707 1.00 62.32 C ATOM 31 CG1 VAL A 3 4.076 5.742 -18.107 1.00 71.50 C ATOM 32 CG2 VAL A 3 3.037 3.795 -19.317 1.00 11.02 C ATOM 0 H VAL A 3 0.311 4.748 -19.229 1.00 41.13 H new ATOM 0 HA VAL A 3 1.957 4.430 -16.846 1.00 41.31 H new ATOM 0 HB VAL A 3 2.467 5.854 -19.497 1.00 62.32 H new ATOM 0 HG11 VAL A 3 4.849 5.780 -18.875 1.00 71.50 H new ATOM 0 HG12 VAL A 3 3.889 6.747 -17.730 1.00 71.50 H new ATOM 0 HG13 VAL A 3 4.409 5.104 -17.289 1.00 71.50 H new ATOM 0 HG21 VAL A 3 3.835 3.863 -20.056 1.00 11.02 H new ATOM 0 HG22 VAL A 3 3.327 3.097 -18.532 1.00 11.02 H new ATOM 0 HG23 VAL A 3 2.126 3.440 -19.799 1.00 11.02 H new ATOM 42 N ASN A 4 2.119 6.820 -15.976 1.00 60.23 N ATOM 43 CA ASN A 4 1.960 8.115 -15.301 1.00 3.21 C ATOM 44 C ASN A 4 3.296 8.661 -14.771 1.00 32.03 C ATOM 45 O ASN A 4 4.146 7.906 -14.303 1.00 12.13 O ATOM 46 CB ASN A 4 0.967 7.980 -14.139 1.00 42.21 C ATOM 47 CG ASN A 4 1.432 6.985 -13.086 1.00 71.40 C ATOM 48 OD1 ASN A 4 1.123 5.800 -13.149 1.00 32.23 O ATOM 49 ND2 ASN A 4 2.189 7.455 -12.112 1.00 20.34 N ATOM 0 H ASN A 4 2.810 6.205 -15.547 1.00 60.23 H new ATOM 0 HA ASN A 4 1.581 8.821 -16.040 1.00 3.21 H new ATOM 0 HB2 ASN A 4 0.823 8.955 -13.674 1.00 42.21 H new ATOM 0 HB3 ASN A 4 -0.002 7.666 -14.528 1.00 42.21 H new ATOM 0 HD21 ASN A 4 2.533 6.827 -11.386 1.00 20.34 H new ATOM 0 HD22 ASN A 4 2.430 8.446 -12.086 1.00 20.34 H new ATOM 56 N GLU A 5 3.473 9.980 -14.848 1.00 64.11 N ATOM 57 CA GLU A 5 4.625 10.648 -14.224 1.00 64.24 C ATOM 58 C GLU A 5 4.257 11.106 -12.796 1.00 53.40 C ATOM 59 O GLU A 5 3.306 10.591 -12.197 1.00 55.00 O ATOM 60 CB GLU A 5 5.058 11.864 -15.059 1.00 21.11 C ATOM 61 CG GLU A 5 5.247 11.587 -16.546 1.00 64.33 C ATOM 62 CD GLU A 5 5.537 12.860 -17.329 1.00 14.03 C ATOM 63 OE1 GLU A 5 4.604 13.664 -17.532 1.00 21.43 O ATOM 64 OE2 GLU A 5 6.698 13.079 -17.723 1.00 53.32 O ATOM 0 H GLU A 5 2.836 10.610 -15.335 1.00 64.11 H new ATOM 0 HA GLU A 5 5.452 9.940 -14.176 1.00 64.24 H new ATOM 0 HB2 GLU A 5 4.312 12.650 -14.943 1.00 21.11 H new ATOM 0 HB3 GLU A 5 5.994 12.250 -14.654 1.00 21.11 H new ATOM 0 HG2 GLU A 5 6.067 10.882 -16.682 1.00 64.33 H new ATOM 0 HG3 GLU A 5 4.350 11.113 -16.944 1.00 64.33 H new ATOM 71 N CYS A 6 4.991 12.087 -12.259 1.00 32.32 N ATOM 72 CA CYS A 6 4.714 12.615 -10.909 1.00 4.42 C ATOM 73 C CYS A 6 3.450 13.496 -10.883 1.00 62.35 C ATOM 74 O CYS A 6 2.838 13.681 -9.832 1.00 42.22 O ATOM 75 CB CYS A 6 5.909 13.419 -10.373 1.00 4.45 C ATOM 76 SG CYS A 6 5.648 14.097 -8.697 1.00 23.53 S ATOM 0 H CYS A 6 5.778 12.532 -12.731 1.00 32.32 H new ATOM 0 HA CYS A 6 4.544 11.752 -10.266 1.00 4.42 H new ATOM 0 HB2 CYS A 6 6.791 12.778 -10.363 1.00 4.45 H new ATOM 0 HB3 CYS A 6 6.120 14.240 -11.058 1.00 4.45 H new ATOM 81 N LEU A 7 3.058 14.031 -12.044 1.00 74.33 N ATOM 82 CA LEU A 7 1.865 14.899 -12.142 1.00 65.41 C ATOM 83 C LEU A 7 0.552 14.106 -11.967 1.00 14.52 C ATOM 84 O LEU A 7 -0.537 14.682 -12.009 1.00 41.45 O ATOM 85 CB LEU A 7 1.829 15.637 -13.498 1.00 61.44 C ATOM 86 CG LEU A 7 1.235 14.845 -14.687 1.00 72.44 C ATOM 87 CD1 LEU A 7 1.112 15.728 -15.925 1.00 34.34 C ATOM 88 CD2 LEU A 7 2.068 13.607 -15.000 1.00 14.41 C ATOM 0 H LEU A 7 3.543 13.883 -12.929 1.00 74.33 H new ATOM 0 HA LEU A 7 1.943 15.623 -11.331 1.00 65.41 H new ATOM 0 HB2 LEU A 7 1.253 16.554 -13.375 1.00 61.44 H new ATOM 0 HB3 LEU A 7 2.846 15.932 -13.756 1.00 61.44 H new ATOM 0 HG LEU A 7 0.237 14.518 -14.395 1.00 72.44 H new ATOM 0 HD11 LEU A 7 0.692 15.147 -16.746 1.00 34.34 H new ATOM 0 HD12 LEU A 7 0.458 16.572 -15.706 1.00 34.34 H new ATOM 0 HD13 LEU A 7 2.098 16.096 -16.208 1.00 34.34 H new ATOM 0 HD21 LEU A 7 1.624 13.073 -15.840 1.00 14.41 H new ATOM 0 HD22 LEU A 7 3.084 13.907 -15.257 1.00 14.41 H new ATOM 0 HD23 LEU A 7 2.092 12.955 -14.127 1.00 14.41 H new ATOM 100 N THR A 8 0.667 12.790 -11.778 1.00 32.33 N ATOM 101 CA THR A 8 -0.503 11.897 -11.691 1.00 12.41 C ATOM 102 C THR A 8 -1.459 12.280 -10.547 1.00 41.50 C ATOM 103 O THR A 8 -1.190 13.197 -9.772 1.00 3.53 O ATOM 104 CB THR A 8 -0.068 10.420 -11.509 1.00 14.52 C ATOM 105 OG1 THR A 8 -1.211 9.549 -11.563 1.00 13.22 O ATOM 106 CG2 THR A 8 0.665 10.217 -10.187 1.00 4.24 C ATOM 0 H THR A 8 1.562 12.311 -11.681 1.00 32.33 H new ATOM 0 HA THR A 8 -1.036 12.013 -12.635 1.00 12.41 H new ATOM 0 HB THR A 8 0.613 10.175 -12.324 1.00 14.52 H new ATOM 0 HG1 THR A 8 -0.920 8.620 -11.448 1.00 13.22 H new ATOM 0 HG21 THR A 8 0.957 9.171 -10.090 1.00 4.24 H new ATOM 0 HG22 THR A 8 1.555 10.846 -10.164 1.00 4.24 H new ATOM 0 HG23 THR A 8 0.008 10.489 -9.361 1.00 4.24 H new ATOM 114 N ILE A 9 -2.566 11.552 -10.440 1.00 64.10 N ATOM 115 CA ILE A 9 -3.592 11.830 -9.431 1.00 32.12 C ATOM 116 C ILE A 9 -3.121 11.400 -8.028 1.00 63.24 C ATOM 117 O ILE A 9 -2.580 10.303 -7.861 1.00 3.03 O ATOM 118 CB ILE A 9 -4.918 11.095 -9.782 1.00 62.55 C ATOM 119 CG1 ILE A 9 -5.427 11.535 -11.170 1.00 0.30 C ATOM 120 CG2 ILE A 9 -5.987 11.336 -8.712 1.00 32.31 C ATOM 121 CD1 ILE A 9 -5.731 13.018 -11.272 1.00 40.54 C ATOM 0 H ILE A 9 -2.780 10.758 -11.043 1.00 64.10 H new ATOM 0 HA ILE A 9 -3.768 12.906 -9.427 1.00 32.12 H new ATOM 0 HB ILE A 9 -4.712 10.025 -9.810 1.00 62.55 H new ATOM 0 HG12 ILE A 9 -4.679 11.275 -11.919 1.00 0.30 H new ATOM 0 HG13 ILE A 9 -6.329 10.972 -11.411 1.00 0.30 H new ATOM 0 HG21 ILE A 9 -6.901 10.810 -8.986 1.00 32.31 H new ATOM 0 HG22 ILE A 9 -5.630 10.966 -7.751 1.00 32.31 H new ATOM 0 HG23 ILE A 9 -6.192 12.404 -8.637 1.00 32.31 H new ATOM 0 HD11 ILE A 9 -6.083 13.249 -12.277 1.00 40.54 H new ATOM 0 HD12 ILE A 9 -6.502 13.282 -10.548 1.00 40.54 H new ATOM 0 HD13 ILE A 9 -4.827 13.590 -11.064 1.00 40.54 H new ATOM 133 N PRO A 10 -3.309 12.262 -6.999 1.00 23.03 N ATOM 134 CA PRO A 10 -2.895 11.956 -5.614 1.00 73.41 C ATOM 135 C PRO A 10 -3.654 10.763 -4.997 1.00 13.41 C ATOM 136 O PRO A 10 -4.501 10.928 -4.116 1.00 72.54 O ATOM 137 CB PRO A 10 -3.195 13.260 -4.851 1.00 45.55 C ATOM 138 CG PRO A 10 -4.234 13.949 -5.671 1.00 30.24 C ATOM 139 CD PRO A 10 -3.919 13.604 -7.102 1.00 55.32 C ATOM 0 HA PRO A 10 -1.849 11.653 -5.569 1.00 73.41 H new ATOM 0 HB2 PRO A 10 -3.557 13.055 -3.844 1.00 45.55 H new ATOM 0 HB3 PRO A 10 -2.300 13.874 -4.749 1.00 45.55 H new ATOM 0 HG2 PRO A 10 -5.234 13.613 -5.398 1.00 30.24 H new ATOM 0 HG3 PRO A 10 -4.206 15.027 -5.513 1.00 30.24 H new ATOM 0 HD2 PRO A 10 -4.817 13.592 -7.720 1.00 55.32 H new ATOM 0 HD3 PRO A 10 -3.234 14.325 -7.549 1.00 55.32 H new ATOM 147 N GLU A 11 -3.338 9.558 -5.467 1.00 43.44 N ATOM 148 CA GLU A 11 -3.934 8.325 -4.933 1.00 72.32 C ATOM 149 C GLU A 11 -3.165 7.800 -3.716 1.00 35.12 C ATOM 150 O GLU A 11 -3.488 6.745 -3.184 1.00 52.42 O ATOM 151 CB GLU A 11 -3.961 7.231 -6.007 1.00 33.25 C ATOM 152 CG GLU A 11 -4.952 7.475 -7.135 1.00 43.23 C ATOM 153 CD GLU A 11 -4.948 6.352 -8.160 1.00 12.53 C ATOM 154 OE1 GLU A 11 -4.992 5.166 -7.754 1.00 21.11 O ATOM 155 OE2 GLU A 11 -4.912 6.645 -9.373 1.00 40.13 O ATOM 0 H GLU A 11 -2.669 9.404 -6.221 1.00 43.44 H new ATOM 0 HA GLU A 11 -4.950 8.573 -4.625 1.00 72.32 H new ATOM 0 HB2 GLU A 11 -2.962 7.134 -6.433 1.00 33.25 H new ATOM 0 HB3 GLU A 11 -4.199 6.279 -5.532 1.00 33.25 H new ATOM 0 HG2 GLU A 11 -5.954 7.580 -6.719 1.00 43.23 H new ATOM 0 HG3 GLU A 11 -4.712 8.416 -7.630 1.00 43.23 H new ATOM 162 N ALA A 12 -2.140 8.525 -3.292 1.00 75.15 N ATOM 163 CA ALA A 12 -1.326 8.107 -2.148 1.00 54.11 C ATOM 164 C ALA A 12 -1.433 9.100 -0.985 1.00 32.35 C ATOM 165 O ALA A 12 -1.672 10.292 -1.189 1.00 63.10 O ATOM 166 CB ALA A 12 0.125 7.942 -2.576 1.00 60.44 C ATOM 0 H ALA A 12 -1.849 9.405 -3.718 1.00 75.15 H new ATOM 0 HA ALA A 12 -1.707 7.149 -1.795 1.00 54.11 H new ATOM 0 HB1 ALA A 12 0.724 7.631 -1.720 1.00 60.44 H new ATOM 0 HB2 ALA A 12 0.190 7.186 -3.358 1.00 60.44 H new ATOM 0 HB3 ALA A 12 0.502 8.891 -2.957 1.00 60.44 H new ATOM 172 N CYS A 13 -1.215 8.606 0.228 1.00 61.54 N ATOM 173 CA CYS A 13 -1.346 9.427 1.439 1.00 71.43 C ATOM 174 C CYS A 13 0.025 9.932 1.912 1.00 50.35 C ATOM 175 O CYS A 13 0.995 9.181 1.937 1.00 14.44 O ATOM 176 CB CYS A 13 -2.009 8.607 2.557 1.00 31.44 C ATOM 177 SG CYS A 13 -3.770 8.214 2.266 1.00 32.42 S ATOM 0 H CYS A 13 -0.946 7.638 0.406 1.00 61.54 H new ATOM 0 HA CYS A 13 -1.968 10.290 1.201 1.00 71.43 H new ATOM 0 HB2 CYS A 13 -1.458 7.675 2.683 1.00 31.44 H new ATOM 0 HB3 CYS A 13 -1.923 9.157 3.494 1.00 31.44 H new ATOM 182 N LYS A 14 0.101 11.205 2.301 1.00 34.24 N ATOM 183 CA LYS A 14 1.371 11.799 2.741 1.00 53.15 C ATOM 184 C LYS A 14 1.740 11.328 4.157 1.00 2.34 C ATOM 185 O LYS A 14 0.902 11.337 5.065 1.00 12.35 O ATOM 186 CB LYS A 14 1.295 13.331 2.691 1.00 62.41 C ATOM 187 CG LYS A 14 2.597 14.025 3.091 1.00 24.20 C ATOM 188 CD LYS A 14 2.517 15.537 2.899 1.00 32.24 C ATOM 189 CE LYS A 14 3.798 16.237 3.346 1.00 33.33 C ATOM 190 NZ LYS A 14 3.737 17.703 3.115 1.00 32.45 N ATOM 0 H LYS A 14 -0.694 11.844 2.322 1.00 34.24 H new ATOM 0 HA LYS A 14 2.152 11.466 2.058 1.00 53.15 H new ATOM 0 HB2 LYS A 14 1.025 13.640 1.681 1.00 62.41 H new ATOM 0 HB3 LYS A 14 0.496 13.668 3.352 1.00 62.41 H new ATOM 0 HG2 LYS A 14 2.821 13.803 4.134 1.00 24.20 H new ATOM 0 HG3 LYS A 14 3.419 13.626 2.496 1.00 24.20 H new ATOM 0 HD2 LYS A 14 2.329 15.760 1.849 1.00 32.24 H new ATOM 0 HD3 LYS A 14 1.672 15.930 3.464 1.00 32.24 H new ATOM 0 HE2 LYS A 14 3.967 16.043 4.405 1.00 33.33 H new ATOM 0 HE3 LYS A 14 4.648 15.819 2.806 1.00 33.33 H new ATOM 0 HZ1 LYS A 14 4.354 18.188 3.797 1.00 32.45 H new ATOM 0 HZ2 LYS A 14 4.056 17.916 2.148 1.00 32.45 H new ATOM 0 HZ3 LYS A 14 2.759 18.033 3.238 1.00 32.45 H new ATOM 204 N GLY A 15 2.992 10.910 4.337 1.00 34.20 N ATOM 205 CA GLY A 15 3.415 10.349 5.614 1.00 54.53 C ATOM 206 C GLY A 15 2.907 8.926 5.820 1.00 13.43 C ATOM 207 O GLY A 15 3.085 8.340 6.891 1.00 62.03 O ATOM 0 H GLY A 15 3.721 10.949 3.624 1.00 34.20 H new ATOM 0 HA2 GLY A 15 4.504 10.355 5.668 1.00 54.53 H new ATOM 0 HA3 GLY A 15 3.053 10.982 6.424 1.00 54.53 H new ATOM 211 N GLU A 16 2.252 8.375 4.795 1.00 2.30 N ATOM 212 CA GLU A 16 1.672 7.028 4.860 1.00 4.25 C ATOM 213 C GLU A 16 1.895 6.251 3.551 1.00 50.12 C ATOM 214 O GLU A 16 2.185 6.834 2.513 1.00 64.20 O ATOM 215 CB GLU A 16 0.166 7.110 5.158 1.00 61.35 C ATOM 216 CG GLU A 16 -0.167 7.682 6.534 1.00 14.44 C ATOM 217 CD GLU A 16 -1.661 7.709 6.817 1.00 71.05 C ATOM 218 OE1 GLU A 16 -2.195 6.703 7.328 1.00 30.21 O ATOM 219 OE2 GLU A 16 -2.305 8.737 6.521 1.00 72.01 O ATOM 0 H GLU A 16 2.108 8.845 3.901 1.00 2.30 H new ATOM 0 HA GLU A 16 2.176 6.493 5.665 1.00 4.25 H new ATOM 0 HB2 GLU A 16 -0.311 7.725 4.395 1.00 61.35 H new ATOM 0 HB3 GLU A 16 -0.264 6.112 5.078 1.00 61.35 H new ATOM 0 HG2 GLU A 16 0.332 7.088 7.300 1.00 14.44 H new ATOM 0 HG3 GLU A 16 0.230 8.694 6.607 1.00 14.44 H new ATOM 226 N MET A 17 1.775 4.928 3.614 1.00 74.45 N ATOM 227 CA MET A 17 1.867 4.077 2.424 1.00 74.04 C ATOM 228 C MET A 17 0.473 3.719 1.885 1.00 24.04 C ATOM 229 O MET A 17 -0.481 3.566 2.649 1.00 21.13 O ATOM 230 CB MET A 17 2.644 2.797 2.748 1.00 24.43 C ATOM 231 CG MET A 17 4.126 3.032 3.017 1.00 53.33 C ATOM 232 SD MET A 17 5.051 1.496 3.204 1.00 65.24 S ATOM 233 CE MET A 17 4.150 0.720 4.544 1.00 43.51 C ATOM 0 H MET A 17 1.613 4.416 4.481 1.00 74.45 H new ATOM 0 HA MET A 17 2.397 4.636 1.653 1.00 74.04 H new ATOM 0 HB2 MET A 17 2.196 2.322 3.621 1.00 24.43 H new ATOM 0 HB3 MET A 17 2.541 2.099 1.917 1.00 24.43 H new ATOM 0 HG2 MET A 17 4.552 3.611 2.198 1.00 53.33 H new ATOM 0 HG3 MET A 17 4.237 3.630 3.921 1.00 53.33 H new ATOM 0 HE1 MET A 17 4.820 0.065 5.101 1.00 43.51 H new ATOM 0 HE2 MET A 17 3.756 1.488 5.210 1.00 43.51 H new ATOM 0 HE3 MET A 17 3.326 0.135 4.137 1.00 43.51 H new ATOM 243 N LYS A 18 0.373 3.578 0.568 1.00 52.43 N ATOM 244 CA LYS A 18 -0.896 3.265 -0.100 1.00 1.34 C ATOM 245 C LYS A 18 -1.090 1.743 -0.267 1.00 3.22 C ATOM 246 O LYS A 18 -0.317 1.077 -0.954 1.00 11.44 O ATOM 247 CB LYS A 18 -0.914 3.959 -1.469 1.00 10.41 C ATOM 248 CG LYS A 18 -2.131 3.636 -2.336 1.00 1.01 C ATOM 249 CD LYS A 18 -1.956 4.162 -3.761 1.00 20.24 C ATOM 250 CE LYS A 18 -3.152 3.835 -4.651 1.00 71.11 C ATOM 251 NZ LYS A 18 -2.870 4.117 -6.087 1.00 51.33 N ATOM 0 H LYS A 18 1.163 3.676 -0.069 1.00 52.43 H new ATOM 0 HA LYS A 18 -1.718 3.628 0.516 1.00 1.34 H new ATOM 0 HB2 LYS A 18 -0.871 5.037 -1.315 1.00 10.41 H new ATOM 0 HB3 LYS A 18 -0.013 3.679 -2.014 1.00 10.41 H new ATOM 0 HG2 LYS A 18 -2.286 2.557 -2.361 1.00 1.01 H new ATOM 0 HG3 LYS A 18 -3.024 4.076 -1.891 1.00 1.01 H new ATOM 0 HD2 LYS A 18 -1.812 5.242 -3.732 1.00 20.24 H new ATOM 0 HD3 LYS A 18 -1.054 3.732 -4.196 1.00 20.24 H new ATOM 0 HE2 LYS A 18 -3.416 2.784 -4.533 1.00 71.11 H new ATOM 0 HE3 LYS A 18 -4.014 4.419 -4.329 1.00 71.11 H new ATOM 0 HZ1 LYS A 18 -3.765 4.162 -6.614 1.00 51.33 H new ATOM 0 HZ2 LYS A 18 -2.372 5.026 -6.171 1.00 51.33 H new ATOM 0 HZ3 LYS A 18 -2.275 3.359 -6.479 1.00 51.33 H new ATOM 265 N CYS A 19 -2.126 1.201 0.372 1.00 51.41 N ATOM 266 CA CYS A 19 -2.445 -0.235 0.278 1.00 41.42 C ATOM 267 C CYS A 19 -3.691 -0.468 -0.591 1.00 62.42 C ATOM 268 O CYS A 19 -4.805 -0.135 -0.185 1.00 63.42 O ATOM 269 CB CYS A 19 -2.691 -0.819 1.675 1.00 61.31 C ATOM 270 SG CYS A 19 -1.352 -0.508 2.874 1.00 72.12 S ATOM 0 H CYS A 19 -2.765 1.732 0.964 1.00 51.41 H new ATOM 0 HA CYS A 19 -1.593 -0.734 -0.184 1.00 41.42 H new ATOM 0 HB2 CYS A 19 -3.618 -0.404 2.070 1.00 61.31 H new ATOM 0 HB3 CYS A 19 -2.837 -1.895 1.584 1.00 61.31 H new ATOM 275 N ILE A 20 -3.505 -1.035 -1.780 1.00 32.43 N ATOM 276 CA ILE A 20 -4.626 -1.313 -2.692 1.00 25.44 C ATOM 277 C ILE A 20 -4.564 -2.740 -3.246 1.00 25.03 C ATOM 278 O ILE A 20 -3.532 -3.398 -3.179 1.00 11.31 O ATOM 279 CB ILE A 20 -4.678 -0.323 -3.886 1.00 62.11 C ATOM 280 CG1 ILE A 20 -3.386 -0.406 -4.717 1.00 22.43 C ATOM 281 CG2 ILE A 20 -4.926 1.103 -3.399 1.00 10.03 C ATOM 282 CD1 ILE A 20 -3.429 0.405 -5.996 1.00 72.41 C ATOM 0 H ILE A 20 -2.592 -1.313 -2.140 1.00 32.43 H new ATOM 0 HA ILE A 20 -5.528 -1.190 -2.092 1.00 25.44 H new ATOM 0 HB ILE A 20 -5.512 -0.607 -4.529 1.00 62.11 H new ATOM 0 HG12 ILE A 20 -2.550 -0.062 -4.108 1.00 22.43 H new ATOM 0 HG13 ILE A 20 -3.191 -1.449 -4.966 1.00 22.43 H new ATOM 0 HG21 ILE A 20 -4.958 1.779 -4.254 1.00 10.03 H new ATOM 0 HG22 ILE A 20 -5.876 1.146 -2.866 1.00 10.03 H new ATOM 0 HG23 ILE A 20 -4.121 1.404 -2.729 1.00 10.03 H new ATOM 0 HD11 ILE A 20 -2.483 0.297 -6.527 1.00 72.41 H new ATOM 0 HD12 ILE A 20 -4.243 0.047 -6.627 1.00 72.41 H new ATOM 0 HD13 ILE A 20 -3.592 1.456 -5.755 1.00 72.41 H new ATOM 294 N ASN A 21 -5.684 -3.217 -3.771 1.00 54.54 N ATOM 295 CA ASN A 21 -5.730 -4.530 -4.424 1.00 71.52 C ATOM 296 C ASN A 21 -6.389 -4.446 -5.810 1.00 13.11 C ATOM 297 O ASN A 21 -7.004 -3.436 -6.158 1.00 43.44 O ATOM 298 CB ASN A 21 -6.473 -5.544 -3.547 1.00 55.25 C ATOM 299 CG ASN A 21 -7.865 -5.091 -3.138 1.00 52.52 C ATOM 300 OD1 ASN A 21 -8.509 -4.300 -3.818 1.00 50.34 O ATOM 301 ND2 ASN A 21 -8.352 -5.613 -2.032 1.00 61.23 N ATOM 0 H ASN A 21 -6.575 -2.720 -3.761 1.00 54.54 H new ATOM 0 HA ASN A 21 -4.702 -4.866 -4.559 1.00 71.52 H new ATOM 0 HB2 ASN A 21 -6.551 -6.489 -4.085 1.00 55.25 H new ATOM 0 HB3 ASN A 21 -5.884 -5.736 -2.650 1.00 55.25 H new ATOM 0 HD21 ASN A 21 -9.290 -5.362 -1.719 1.00 61.23 H new ATOM 0 HD22 ASN A 21 -7.791 -6.269 -1.488 1.00 61.23 H new ATOM 308 N HIS A 22 -6.271 -5.524 -6.589 1.00 60.54 N ATOM 309 CA HIS A 22 -6.885 -5.599 -7.924 1.00 53.33 C ATOM 310 C HIS A 22 -8.413 -5.420 -7.853 1.00 63.00 C ATOM 311 O HIS A 22 -9.052 -5.045 -8.837 1.00 44.23 O ATOM 312 CB HIS A 22 -6.539 -6.936 -8.602 1.00 44.34 C ATOM 313 CG HIS A 22 -5.073 -7.122 -8.862 1.00 42.01 C ATOM 314 ND1 HIS A 22 -4.217 -7.719 -7.964 1.00 74.14 N ATOM 315 CD2 HIS A 22 -4.311 -6.783 -9.933 1.00 4.12 C ATOM 316 CE1 HIS A 22 -2.998 -7.740 -8.464 1.00 71.31 C ATOM 317 NE2 HIS A 22 -3.025 -7.181 -9.656 1.00 24.02 N ATOM 0 H HIS A 22 -5.755 -6.362 -6.320 1.00 60.54 H new ATOM 0 HA HIS A 22 -6.478 -4.783 -8.520 1.00 53.33 H new ATOM 0 HB2 HIS A 22 -6.894 -7.753 -7.974 1.00 44.34 H new ATOM 0 HB3 HIS A 22 -7.077 -7.003 -9.547 1.00 44.34 H new ATOM 0 HD2 HIS A 22 -4.651 -6.293 -10.833 1.00 4.12 H new ATOM 0 HE1 HIS A 22 -2.124 -8.147 -7.978 1.00 71.31 H new ATOM 0 HE2 HIS A 22 -2.222 -7.063 -10.274 1.00 24.02 H new ATOM 326 N TYR A 23 -8.984 -5.690 -6.682 1.00 13.31 N ATOM 327 CA TYR A 23 -10.417 -5.493 -6.445 1.00 64.22 C ATOM 328 C TYR A 23 -10.793 -4.000 -6.484 1.00 21.44 C ATOM 329 O TYR A 23 -11.895 -3.638 -6.892 1.00 24.42 O ATOM 330 CB TYR A 23 -10.811 -6.114 -5.093 1.00 22.33 C ATOM 331 CG TYR A 23 -12.250 -5.866 -4.679 1.00 1.24 C ATOM 332 CD1 TYR A 23 -13.308 -6.373 -5.427 1.00 24.11 C ATOM 333 CD2 TYR A 23 -12.549 -5.137 -3.532 1.00 53.52 C ATOM 334 CE1 TYR A 23 -14.618 -6.156 -5.048 1.00 62.15 C ATOM 335 CE2 TYR A 23 -13.856 -4.916 -3.148 1.00 21.34 C ATOM 336 CZ TYR A 23 -14.884 -5.429 -3.906 1.00 23.53 C ATOM 337 OH TYR A 23 -16.187 -5.212 -3.521 1.00 12.11 O ATOM 0 H TYR A 23 -8.474 -6.049 -5.875 1.00 13.31 H new ATOM 0 HA TYR A 23 -10.968 -5.991 -7.243 1.00 64.22 H new ATOM 0 HB2 TYR A 23 -10.640 -7.190 -5.139 1.00 22.33 H new ATOM 0 HB3 TYR A 23 -10.151 -5.719 -4.321 1.00 22.33 H new ATOM 0 HD1 TYR A 23 -13.101 -6.946 -6.319 1.00 24.11 H new ATOM 0 HD2 TYR A 23 -11.745 -4.737 -2.932 1.00 53.52 H new ATOM 0 HE1 TYR A 23 -15.429 -6.553 -5.641 1.00 62.15 H new ATOM 0 HE2 TYR A 23 -14.071 -4.344 -2.258 1.00 21.34 H new ATOM 0 HH TYR A 23 -16.201 -4.684 -2.696 1.00 12.11 H new ATOM 347 N GLY A 24 -9.864 -3.139 -6.070 1.00 33.55 N ATOM 348 CA GLY A 24 -10.107 -1.697 -6.080 1.00 43.42 C ATOM 349 C GLY A 24 -10.123 -1.074 -4.687 1.00 70.30 C ATOM 350 O GLY A 24 -10.302 0.138 -4.549 1.00 1.11 O ATOM 0 H GLY A 24 -8.943 -3.412 -5.726 1.00 33.55 H new ATOM 0 HA2 GLY A 24 -9.337 -1.211 -6.678 1.00 43.42 H new ATOM 0 HA3 GLY A 24 -11.061 -1.501 -6.569 1.00 43.42 H new ATOM 354 N GLY A 25 -9.932 -1.895 -3.656 1.00 43.31 N ATOM 355 CA GLY A 25 -9.921 -1.396 -2.282 1.00 75.54 C ATOM 356 C GLY A 25 -8.727 -0.491 -1.986 1.00 2.32 C ATOM 357 O GLY A 25 -7.611 -0.765 -2.425 1.00 32.32 O ATOM 0 H GLY A 25 -9.784 -2.900 -3.744 1.00 43.31 H new ATOM 0 HA2 GLY A 25 -10.843 -0.846 -2.094 1.00 75.54 H new ATOM 0 HA3 GLY A 25 -9.909 -2.241 -1.594 1.00 75.54 H new ATOM 361 N TYR A 26 -8.962 0.583 -1.231 1.00 22.23 N ATOM 362 CA TYR A 26 -7.922 1.584 -0.939 1.00 54.10 C ATOM 363 C TYR A 26 -7.733 1.794 0.573 1.00 62.33 C ATOM 364 O TYR A 26 -8.692 2.048 1.302 1.00 72.22 O ATOM 365 CB TYR A 26 -8.289 2.912 -1.619 1.00 41.43 C ATOM 366 CG TYR A 26 -7.389 4.083 -1.258 1.00 42.21 C ATOM 367 CD1 TYR A 26 -6.127 4.212 -1.824 1.00 52.12 C ATOM 368 CD2 TYR A 26 -7.808 5.069 -0.365 1.00 61.11 C ATOM 369 CE1 TYR A 26 -5.309 5.278 -1.508 1.00 53.10 C ATOM 370 CE2 TYR A 26 -6.995 6.140 -0.049 1.00 71.51 C ATOM 371 CZ TYR A 26 -5.747 6.240 -0.625 1.00 13.43 C ATOM 372 OH TYR A 26 -4.934 7.309 -0.323 1.00 44.03 O ATOM 0 H TYR A 26 -9.867 0.787 -0.806 1.00 22.23 H new ATOM 0 HA TYR A 26 -6.975 1.214 -1.333 1.00 54.10 H new ATOM 0 HB2 TYR A 26 -8.262 2.771 -2.699 1.00 41.43 H new ATOM 0 HB3 TYR A 26 -9.316 3.167 -1.357 1.00 41.43 H new ATOM 0 HD1 TYR A 26 -5.780 3.466 -2.523 1.00 52.12 H new ATOM 0 HD2 TYR A 26 -8.786 4.994 0.088 1.00 61.11 H new ATOM 0 HE1 TYR A 26 -4.328 5.358 -1.952 1.00 53.10 H new ATOM 0 HE2 TYR A 26 -7.335 6.894 0.645 1.00 71.51 H new ATOM 0 HH TYR A 26 -4.816 7.366 0.648 1.00 44.03 H new ATOM 382 N LEU A 27 -6.487 1.689 1.031 1.00 24.00 N ATOM 383 CA LEU A 27 -6.138 1.919 2.442 1.00 12.22 C ATOM 384 C LEU A 27 -4.827 2.724 2.555 1.00 0.14 C ATOM 385 O LEU A 27 -4.032 2.758 1.618 1.00 3.22 O ATOM 386 CB LEU A 27 -5.985 0.574 3.180 1.00 63.13 C ATOM 387 CG LEU A 27 -7.256 -0.290 3.282 1.00 1.43 C ATOM 388 CD1 LEU A 27 -6.939 -1.638 3.927 1.00 30.01 C ATOM 389 CD2 LEU A 27 -8.344 0.439 4.072 1.00 33.53 C ATOM 0 H LEU A 27 -5.691 1.444 0.443 1.00 24.00 H new ATOM 0 HA LEU A 27 -6.943 2.492 2.902 1.00 12.22 H new ATOM 0 HB2 LEU A 27 -5.214 -0.008 2.676 1.00 63.13 H new ATOM 0 HB3 LEU A 27 -5.625 0.775 4.189 1.00 63.13 H new ATOM 0 HG LEU A 27 -7.628 -0.469 2.273 1.00 1.43 H new ATOM 0 HD11 LEU A 27 -7.849 -2.234 3.990 1.00 30.01 H new ATOM 0 HD12 LEU A 27 -6.201 -2.166 3.323 1.00 30.01 H new ATOM 0 HD13 LEU A 27 -6.540 -1.477 4.929 1.00 30.01 H new ATOM 0 HD21 LEU A 27 -9.233 -0.189 4.132 1.00 33.53 H new ATOM 0 HD22 LEU A 27 -7.982 0.653 5.078 1.00 33.53 H new ATOM 0 HD23 LEU A 27 -8.594 1.374 3.570 1.00 33.53 H new ATOM 401 N CYS A 28 -4.613 3.382 3.692 1.00 12.23 N ATOM 402 CA CYS A 28 -3.346 4.091 3.958 1.00 71.15 C ATOM 403 C CYS A 28 -2.799 3.734 5.347 1.00 3.15 C ATOM 404 O CYS A 28 -3.526 3.776 6.338 1.00 20.24 O ATOM 405 CB CYS A 28 -3.522 5.614 3.833 1.00 14.32 C ATOM 406 SG CYS A 28 -3.806 6.188 2.121 1.00 44.35 S ATOM 0 H CYS A 28 -5.295 3.444 4.448 1.00 12.23 H new ATOM 0 HA CYS A 28 -2.626 3.767 3.206 1.00 71.15 H new ATOM 0 HB2 CYS A 28 -4.362 5.925 4.454 1.00 14.32 H new ATOM 0 HB3 CYS A 28 -2.634 6.106 4.228 1.00 14.32 H new ATOM 411 N LEU A 29 -1.516 3.373 5.404 1.00 24.42 N ATOM 412 CA LEU A 29 -0.863 2.967 6.661 1.00 43.51 C ATOM 413 C LEU A 29 0.323 3.883 7.010 1.00 32.45 C ATOM 414 O LEU A 29 1.029 4.344 6.124 1.00 72.12 O ATOM 415 CB LEU A 29 -0.373 1.516 6.546 1.00 72.44 C ATOM 416 CG LEU A 29 -1.475 0.445 6.513 1.00 42.35 C ATOM 417 CD1 LEU A 29 -0.864 -0.946 6.416 1.00 32.02 C ATOM 418 CD2 LEU A 29 -2.379 0.552 7.741 1.00 61.12 C ATOM 0 H LEU A 29 -0.900 3.352 4.591 1.00 24.42 H new ATOM 0 HA LEU A 29 -1.600 3.051 7.460 1.00 43.51 H new ATOM 0 HB2 LEU A 29 0.226 1.424 5.640 1.00 72.44 H new ATOM 0 HB3 LEU A 29 0.288 1.306 7.387 1.00 72.44 H new ATOM 0 HG LEU A 29 -2.088 0.616 5.628 1.00 42.35 H new ATOM 0 HD11 LEU A 29 -1.659 -1.692 6.394 1.00 32.02 H new ATOM 0 HD12 LEU A 29 -0.271 -1.020 5.504 1.00 32.02 H new ATOM 0 HD13 LEU A 29 -0.224 -1.123 7.280 1.00 32.02 H new ATOM 0 HD21 LEU A 29 -3.150 -0.217 7.693 1.00 61.12 H new ATOM 0 HD22 LEU A 29 -1.784 0.414 8.644 1.00 61.12 H new ATOM 0 HD23 LEU A 29 -2.848 1.536 7.763 1.00 61.12 H new ATOM 430 N PRO A 30 0.570 4.143 8.311 1.00 41.40 N ATOM 431 CA PRO A 30 1.688 4.998 8.759 1.00 65.43 C ATOM 432 C PRO A 30 3.034 4.604 8.112 1.00 13.31 C ATOM 433 O PRO A 30 3.452 3.447 8.175 1.00 32.30 O ATOM 434 CB PRO A 30 1.723 4.783 10.289 1.00 52.32 C ATOM 435 CG PRO A 30 0.821 3.616 10.549 1.00 54.11 C ATOM 436 CD PRO A 30 -0.202 3.632 9.450 1.00 54.32 C ATOM 0 HA PRO A 30 1.541 6.039 8.472 1.00 65.43 H new ATOM 0 HB2 PRO A 30 2.737 4.580 10.634 1.00 52.32 H new ATOM 0 HB3 PRO A 30 1.378 5.671 10.818 1.00 52.32 H new ATOM 0 HG2 PRO A 30 1.382 2.681 10.547 1.00 54.11 H new ATOM 0 HG3 PRO A 30 0.346 3.700 11.526 1.00 54.11 H new ATOM 0 HD2 PRO A 30 -0.605 2.638 9.255 1.00 54.32 H new ATOM 0 HD3 PRO A 30 -1.047 4.277 9.691 1.00 54.32 H new ATOM 444 N ARG A 31 3.710 5.575 7.492 1.00 34.25 N ATOM 445 CA ARG A 31 4.963 5.307 6.767 1.00 2.24 C ATOM 446 C ARG A 31 6.163 5.152 7.725 1.00 70.43 C ATOM 447 O ARG A 31 7.294 4.923 7.286 1.00 1.41 O ATOM 448 CB ARG A 31 5.227 6.425 5.744 1.00 72.54 C ATOM 449 CG ARG A 31 6.380 6.138 4.787 1.00 62.32 C ATOM 450 CD ARG A 31 6.582 7.264 3.781 1.00 4.24 C ATOM 451 NE ARG A 31 7.769 7.040 2.959 1.00 34.31 N ATOM 452 CZ ARG A 31 8.145 7.805 1.972 1.00 10.22 C ATOM 453 NH1 ARG A 31 7.443 8.835 1.621 1.00 15.23 N ATOM 454 NH2 ARG A 31 9.240 7.535 1.343 1.00 50.11 N ATOM 0 H ARG A 31 3.415 6.551 7.475 1.00 34.25 H new ATOM 0 HA ARG A 31 4.848 4.359 6.241 1.00 2.24 H new ATOM 0 HB2 ARG A 31 4.320 6.592 5.163 1.00 72.54 H new ATOM 0 HB3 ARG A 31 5.437 7.351 6.280 1.00 72.54 H new ATOM 0 HG2 ARG A 31 7.297 5.993 5.358 1.00 62.32 H new ATOM 0 HG3 ARG A 31 6.186 5.207 4.255 1.00 62.32 H new ATOM 0 HD2 ARG A 31 5.704 7.343 3.140 1.00 4.24 H new ATOM 0 HD3 ARG A 31 6.677 8.213 4.309 1.00 4.24 H new ATOM 0 HE ARG A 31 8.345 6.226 3.173 1.00 34.31 H new ATOM 0 HH11 ARG A 31 6.581 9.059 2.119 1.00 15.23 H new ATOM 0 HH12 ARG A 31 7.752 9.423 0.847 1.00 15.23 H new ATOM 0 HH21 ARG A 31 9.802 6.730 1.620 1.00 50.11 H new ATOM 0 HH22 ARG A 31 9.543 8.127 0.570 1.00 50.11 H new ATOM 468 N SER A 32 5.907 5.262 9.030 1.00 31.41 N ATOM 469 CA SER A 32 6.946 5.053 10.055 1.00 31.22 C ATOM 470 C SER A 32 7.700 3.735 9.832 1.00 62.45 C ATOM 471 O SER A 32 8.893 3.631 10.132 1.00 62.30 O ATOM 472 CB SER A 32 6.325 5.053 11.458 1.00 63.24 C ATOM 473 OG SER A 32 5.319 4.056 11.584 1.00 73.30 O ATOM 0 H SER A 32 4.989 5.495 9.408 1.00 31.41 H new ATOM 0 HA SER A 32 7.656 5.876 9.970 1.00 31.22 H new ATOM 0 HB2 SER A 32 7.104 4.881 12.201 1.00 63.24 H new ATOM 0 HB3 SER A 32 5.895 6.033 11.667 1.00 63.24 H new ATOM 0 HG SER A 32 4.945 4.081 12.489 1.00 73.30 H new ATOM 479 N ALA A 33 6.996 2.728 9.322 1.00 10.51 N ATOM 480 CA ALA A 33 7.626 1.467 8.925 1.00 2.22 C ATOM 481 C ALA A 33 7.369 1.163 7.440 1.00 74.21 C ATOM 482 O ALA A 33 6.245 0.837 7.045 1.00 74.02 O ATOM 483 CB ALA A 33 7.105 0.325 9.796 1.00 32.33 C ATOM 0 H ALA A 33 5.987 2.759 9.173 1.00 10.51 H new ATOM 0 HA ALA A 33 8.702 1.563 9.068 1.00 2.22 H new ATOM 0 HB1 ALA A 33 7.579 -0.609 9.493 1.00 32.33 H new ATOM 0 HB2 ALA A 33 7.339 0.529 10.841 1.00 32.33 H new ATOM 0 HB3 ALA A 33 6.025 0.239 9.676 1.00 32.33 H new ATOM 489 N ALA A 34 8.418 1.265 6.630 1.00 52.00 N ATOM 490 CA ALA A 34 8.343 0.953 5.199 1.00 64.11 C ATOM 491 C ALA A 34 9.474 0.001 4.785 1.00 61.14 C ATOM 492 O ALA A 34 10.630 0.222 5.141 1.00 64.05 O ATOM 493 CB ALA A 34 8.390 2.233 4.372 1.00 24.31 C ATOM 0 H ALA A 34 9.342 1.565 6.941 1.00 52.00 H new ATOM 0 HA ALA A 34 7.394 0.452 5.009 1.00 64.11 H new ATOM 0 HB1 ALA A 34 8.333 1.984 3.312 1.00 24.31 H new ATOM 0 HB2 ALA A 34 7.548 2.871 4.640 1.00 24.31 H new ATOM 0 HB3 ALA A 34 9.323 2.761 4.571 1.00 24.31 H new ATOM 499 N VAL A 35 9.124 -1.057 4.041 1.00 63.43 N ATOM 500 CA VAL A 35 10.089 -2.058 3.526 1.00 50.34 C ATOM 501 C VAL A 35 11.159 -2.482 4.560 1.00 2.02 C ATOM 502 O VAL A 35 12.242 -2.942 4.197 1.00 43.13 O ATOM 503 CB VAL A 35 10.784 -1.583 2.215 1.00 31.12 C ATOM 504 CG1 VAL A 35 9.744 -1.229 1.153 1.00 33.51 C ATOM 505 CG2 VAL A 35 11.731 -0.404 2.457 1.00 53.14 C ATOM 0 H VAL A 35 8.159 -1.250 3.774 1.00 63.43 H new ATOM 0 HA VAL A 35 9.483 -2.937 3.309 1.00 50.34 H new ATOM 0 HB VAL A 35 11.390 -2.413 1.852 1.00 31.12 H new ATOM 0 HG11 VAL A 35 10.249 -0.900 0.245 1.00 33.51 H new ATOM 0 HG12 VAL A 35 9.136 -2.106 0.932 1.00 33.51 H new ATOM 0 HG13 VAL A 35 9.104 -0.428 1.523 1.00 33.51 H new ATOM 0 HG21 VAL A 35 12.192 -0.108 1.515 1.00 53.14 H new ATOM 0 HG22 VAL A 35 11.169 0.436 2.866 1.00 53.14 H new ATOM 0 HG23 VAL A 35 12.507 -0.700 3.163 1.00 53.14 H new ATOM 515 N ILE A 36 10.834 -2.370 5.845 1.00 13.34 N ATOM 516 CA ILE A 36 11.778 -2.718 6.916 1.00 21.14 C ATOM 517 C ILE A 36 11.604 -4.167 7.407 1.00 11.14 C ATOM 518 O ILE A 36 12.293 -4.607 8.333 1.00 3.24 O ATOM 519 CB ILE A 36 11.671 -1.724 8.112 1.00 61.42 C ATOM 520 CG1 ILE A 36 10.202 -1.404 8.469 1.00 34.22 C ATOM 521 CG2 ILE A 36 12.426 -0.434 7.796 1.00 24.41 C ATOM 522 CD1 ILE A 36 9.413 -2.564 9.042 1.00 53.23 C ATOM 0 H ILE A 36 9.926 -2.042 6.175 1.00 13.34 H new ATOM 0 HA ILE A 36 12.775 -2.637 6.484 1.00 21.14 H new ATOM 0 HB ILE A 36 12.123 -2.207 8.978 1.00 61.42 H new ATOM 0 HG12 ILE A 36 10.189 -0.585 9.188 1.00 34.22 H new ATOM 0 HG13 ILE A 36 9.695 -1.048 7.572 1.00 34.22 H new ATOM 0 HG21 ILE A 36 12.343 0.252 8.639 1.00 24.41 H new ATOM 0 HG22 ILE A 36 13.476 -0.662 7.615 1.00 24.41 H new ATOM 0 HG23 ILE A 36 11.997 0.030 6.908 1.00 24.41 H new ATOM 0 HD11 ILE A 36 8.395 -2.240 9.260 1.00 53.23 H new ATOM 0 HD12 ILE A 36 9.387 -3.379 8.319 1.00 53.23 H new ATOM 0 HD13 ILE A 36 9.888 -2.909 9.960 1.00 53.23 H new ATOM 534 N ASN A 37 10.692 -4.910 6.781 1.00 1.33 N ATOM 535 CA ASN A 37 10.445 -6.306 7.154 1.00 63.53 C ATOM 536 C ASN A 37 10.087 -7.179 5.941 1.00 53.40 C ATOM 537 O ASN A 37 9.261 -6.807 5.110 1.00 71.54 O ATOM 538 CB ASN A 37 9.336 -6.389 8.219 1.00 21.23 C ATOM 539 CG ASN A 37 8.047 -5.693 7.805 1.00 42.22 C ATOM 540 OD1 ASN A 37 8.062 -4.711 7.074 1.00 63.12 O ATOM 541 ND2 ASN A 37 6.922 -6.187 8.288 1.00 72.04 N ATOM 0 H ASN A 37 10.112 -4.571 6.014 1.00 1.33 H new ATOM 0 HA ASN A 37 11.373 -6.697 7.571 1.00 63.53 H new ATOM 0 HB2 ASN A 37 9.123 -7.437 8.430 1.00 21.23 H new ATOM 0 HB3 ASN A 37 9.699 -5.945 9.146 1.00 21.23 H new ATOM 0 HD21 ASN A 37 6.031 -5.749 8.055 1.00 72.04 H new ATOM 0 HD22 ASN A 37 6.944 -7.007 8.895 1.00 72.04 H new ATOM 548 N ASP A 38 10.731 -8.340 5.851 1.00 62.14 N ATOM 549 CA ASP A 38 10.416 -9.345 4.833 1.00 64.12 C ATOM 550 C ASP A 38 9.768 -10.574 5.494 1.00 22.44 C ATOM 551 O ASP A 38 10.396 -11.266 6.301 1.00 11.13 O ATOM 552 CB ASP A 38 11.690 -9.737 4.073 1.00 53.54 C ATOM 553 CG ASP A 38 11.458 -10.857 3.070 1.00 72.11 C ATOM 554 OD1 ASP A 38 10.739 -10.635 2.074 1.00 2.03 O ATOM 555 OD2 ASP A 38 12.001 -11.965 3.273 1.00 63.23 O ATOM 0 H ASP A 38 11.486 -8.613 6.480 1.00 62.14 H new ATOM 0 HA ASP A 38 9.707 -8.927 4.118 1.00 64.12 H new ATOM 0 HB2 ASP A 38 12.079 -8.863 3.551 1.00 53.54 H new ATOM 0 HB3 ASP A 38 12.453 -10.048 4.787 1.00 53.54 H new ATOM 560 N LEU A 39 8.506 -10.837 5.160 1.00 45.05 N ATOM 561 CA LEU A 39 7.732 -11.899 5.820 1.00 74.41 C ATOM 562 C LEU A 39 7.686 -13.191 4.989 1.00 60.20 C ATOM 563 O LEU A 39 8.095 -13.215 3.829 1.00 33.42 O ATOM 564 CB LEU A 39 6.295 -11.424 6.106 1.00 73.44 C ATOM 565 CG LEU A 39 6.147 -10.314 7.167 1.00 52.23 C ATOM 566 CD1 LEU A 39 6.792 -10.726 8.491 1.00 74.44 C ATOM 567 CD2 LEU A 39 6.729 -8.994 6.669 1.00 4.30 C ATOM 0 H LEU A 39 7.993 -10.332 4.437 1.00 45.05 H new ATOM 0 HA LEU A 39 8.241 -12.121 6.758 1.00 74.41 H new ATOM 0 HB2 LEU A 39 5.859 -11.067 5.173 1.00 73.44 H new ATOM 0 HB3 LEU A 39 5.706 -12.284 6.424 1.00 73.44 H new ATOM 0 HG LEU A 39 5.081 -10.167 7.343 1.00 52.23 H new ATOM 0 HD11 LEU A 39 6.672 -9.924 9.219 1.00 74.44 H new ATOM 0 HD12 LEU A 39 6.311 -11.630 8.864 1.00 74.44 H new ATOM 0 HD13 LEU A 39 7.853 -10.918 8.334 1.00 74.44 H new ATOM 0 HD21 LEU A 39 6.610 -8.231 7.438 1.00 4.30 H new ATOM 0 HD22 LEU A 39 7.788 -9.124 6.447 1.00 4.30 H new ATOM 0 HD23 LEU A 39 6.205 -8.683 5.765 1.00 4.30 H new ATOM 579 N HIS A 40 7.204 -14.272 5.615 1.00 2.30 N ATOM 580 CA HIS A 40 6.981 -15.562 4.936 1.00 20.25 C ATOM 581 C HIS A 40 8.293 -16.257 4.496 1.00 42.53 C ATOM 582 O HIS A 40 8.267 -17.397 4.027 1.00 0.31 O ATOM 583 CB HIS A 40 6.036 -15.369 3.735 1.00 2.22 C ATOM 584 CG HIS A 40 5.695 -16.637 3.014 1.00 71.31 C ATOM 585 ND1 HIS A 40 6.085 -16.895 1.719 1.00 71.33 N ATOM 586 CD2 HIS A 40 4.995 -17.726 3.413 1.00 1.53 C ATOM 587 CE1 HIS A 40 5.643 -18.078 1.353 1.00 15.42 C ATOM 588 NE2 HIS A 40 4.979 -18.603 2.362 1.00 44.30 N ATOM 0 H HIS A 40 6.957 -14.281 6.605 1.00 2.30 H new ATOM 0 HA HIS A 40 6.517 -16.227 5.664 1.00 20.25 H new ATOM 0 HB2 HIS A 40 5.114 -14.903 4.083 1.00 2.22 H new ATOM 0 HB3 HIS A 40 6.498 -14.676 3.031 1.00 2.22 H new ATOM 0 HD2 HIS A 40 4.536 -17.874 4.379 1.00 1.53 H new ATOM 0 HE1 HIS A 40 5.798 -18.540 0.389 1.00 15.42 H new ATOM 0 HE2 HIS A 40 4.526 -19.517 2.361 1.00 44.30 H new ATOM 597 N GLY A 41 9.433 -15.586 4.652 1.00 41.33 N ATOM 598 CA GLY A 41 10.711 -16.190 4.287 1.00 11.44 C ATOM 599 C GLY A 41 11.204 -17.200 5.320 1.00 61.15 C ATOM 600 O GLY A 41 12.225 -16.987 5.978 1.00 13.14 O ATOM 0 H GLY A 41 9.498 -14.638 5.023 1.00 41.33 H new ATOM 0 HA2 GLY A 41 10.611 -16.685 3.321 1.00 11.44 H new ATOM 0 HA3 GLY A 41 11.458 -15.405 4.168 1.00 11.44 H new ATOM 604 N GLU A 42 10.477 -18.306 5.458 1.00 72.20 N ATOM 605 CA GLU A 42 10.785 -19.324 6.468 1.00 63.11 C ATOM 606 C GLU A 42 10.957 -20.714 5.837 1.00 43.14 C ATOM 607 O GLU A 42 9.979 -21.358 5.448 1.00 70.32 O ATOM 608 CB GLU A 42 9.666 -19.357 7.517 1.00 23.43 C ATOM 609 CG GLU A 42 9.824 -20.449 8.571 1.00 45.43 C ATOM 610 CD GLU A 42 8.702 -20.432 9.596 1.00 51.31 C ATOM 611 OE1 GLU A 42 7.637 -21.037 9.340 1.00 34.41 O ATOM 612 OE2 GLU A 42 8.871 -19.793 10.655 1.00 64.42 O ATOM 0 H GLU A 42 9.665 -18.524 4.881 1.00 72.20 H new ATOM 0 HA GLU A 42 11.730 -19.059 6.943 1.00 63.11 H new ATOM 0 HB2 GLU A 42 9.624 -18.389 8.017 1.00 23.43 H new ATOM 0 HB3 GLU A 42 8.712 -19.495 7.009 1.00 23.43 H new ATOM 0 HG2 GLU A 42 9.850 -21.422 8.081 1.00 45.43 H new ATOM 0 HG3 GLU A 42 10.779 -20.323 9.080 1.00 45.43 H new ATOM 619 N GLY A 43 12.204 -21.167 5.731 1.00 64.04 N ATOM 620 CA GLY A 43 12.487 -22.485 5.172 1.00 5.04 C ATOM 621 C GLY A 43 12.536 -22.489 3.643 1.00 75.51 C ATOM 622 O GLY A 43 13.334 -21.765 3.049 1.00 52.24 O ATOM 0 H GLY A 43 13.030 -20.644 6.023 1.00 64.04 H new ATOM 0 HA2 GLY A 43 13.441 -22.841 5.561 1.00 5.04 H new ATOM 0 HA3 GLY A 43 11.724 -23.187 5.507 1.00 5.04 H new ATOM 626 N PRO A 44 11.698 -23.305 2.973 1.00 31.40 N ATOM 627 CA PRO A 44 11.669 -23.388 1.499 1.00 32.24 C ATOM 628 C PRO A 44 10.965 -22.183 0.832 1.00 54.11 C ATOM 629 O PRO A 44 9.751 -22.011 0.965 1.00 63.44 O ATOM 630 CB PRO A 44 10.889 -24.685 1.251 1.00 4.23 C ATOM 631 CG PRO A 44 9.977 -24.805 2.426 1.00 24.52 C ATOM 632 CD PRO A 44 10.721 -24.219 3.598 1.00 25.54 C ATOM 0 HA PRO A 44 12.671 -23.377 1.069 1.00 32.24 H new ATOM 0 HB2 PRO A 44 10.329 -24.638 0.317 1.00 4.23 H new ATOM 0 HB3 PRO A 44 11.558 -25.543 1.179 1.00 4.23 H new ATOM 0 HG2 PRO A 44 9.044 -24.270 2.251 1.00 24.52 H new ATOM 0 HG3 PRO A 44 9.717 -25.847 2.612 1.00 24.52 H new ATOM 0 HD2 PRO A 44 10.050 -23.687 4.272 1.00 25.54 H new ATOM 0 HD3 PRO A 44 11.216 -24.993 4.185 1.00 25.54 H new ATOM 640 N PRO A 45 11.720 -21.322 0.116 1.00 24.43 N ATOM 641 CA PRO A 45 11.159 -20.170 -0.599 1.00 32.22 C ATOM 642 C PRO A 45 10.810 -20.486 -2.071 1.00 64.34 C ATOM 643 O PRO A 45 11.319 -21.451 -2.645 1.00 55.14 O ATOM 644 CB PRO A 45 12.314 -19.169 -0.515 1.00 40.02 C ATOM 645 CG PRO A 45 13.546 -20.016 -0.615 1.00 54.45 C ATOM 646 CD PRO A 45 13.190 -21.377 -0.042 1.00 32.40 C ATOM 0 HA PRO A 45 10.217 -19.823 -0.175 1.00 32.22 H new ATOM 0 HB2 PRO A 45 12.267 -18.439 -1.323 1.00 40.02 H new ATOM 0 HB3 PRO A 45 12.290 -18.611 0.421 1.00 40.02 H new ATOM 0 HG2 PRO A 45 13.870 -20.106 -1.652 1.00 54.45 H new ATOM 0 HG3 PRO A 45 14.370 -19.567 -0.061 1.00 54.45 H new ATOM 0 HD2 PRO A 45 13.490 -22.183 -0.711 1.00 32.40 H new ATOM 0 HD3 PRO A 45 13.688 -21.552 0.912 1.00 32.40 H new ATOM 654 N PRO A 46 9.933 -19.682 -2.706 1.00 15.13 N ATOM 655 CA PRO A 46 9.595 -19.858 -4.131 1.00 50.31 C ATOM 656 C PRO A 46 10.796 -19.589 -5.061 1.00 1.45 C ATOM 657 O PRO A 46 11.621 -18.713 -4.785 1.00 31.22 O ATOM 658 CB PRO A 46 8.476 -18.826 -4.363 1.00 73.25 C ATOM 659 CG PRO A 46 8.674 -17.804 -3.294 1.00 14.44 C ATOM 660 CD PRO A 46 9.193 -18.558 -2.100 1.00 10.44 C ATOM 0 HA PRO A 46 9.297 -20.882 -4.357 1.00 50.31 H new ATOM 0 HB2 PRO A 46 8.548 -18.380 -5.355 1.00 73.25 H new ATOM 0 HB3 PRO A 46 7.491 -19.287 -4.292 1.00 73.25 H new ATOM 0 HG2 PRO A 46 9.382 -17.038 -3.611 1.00 14.44 H new ATOM 0 HG3 PRO A 46 7.738 -17.296 -3.060 1.00 14.44 H new ATOM 0 HD2 PRO A 46 9.841 -17.936 -1.482 1.00 10.44 H new ATOM 0 HD3 PRO A 46 8.382 -18.908 -1.461 1.00 10.44 H new ATOM 668 N PRO A 47 10.914 -20.338 -6.179 1.00 21.24 N ATOM 669 CA PRO A 47 12.025 -20.166 -7.137 1.00 40.44 C ATOM 670 C PRO A 47 12.048 -18.770 -7.787 1.00 14.02 C ATOM 671 O PRO A 47 13.101 -18.284 -8.213 1.00 55.10 O ATOM 672 CB PRO A 47 11.762 -21.255 -8.192 1.00 34.21 C ATOM 673 CG PRO A 47 10.315 -21.591 -8.051 1.00 61.12 C ATOM 674 CD PRO A 47 9.995 -21.419 -6.591 1.00 12.22 C ATOM 0 HA PRO A 47 12.995 -20.254 -6.647 1.00 40.44 H new ATOM 0 HB2 PRO A 47 11.987 -20.894 -9.196 1.00 34.21 H new ATOM 0 HB3 PRO A 47 12.389 -22.130 -8.020 1.00 34.21 H new ATOM 0 HG2 PRO A 47 9.699 -20.935 -8.666 1.00 61.12 H new ATOM 0 HG3 PRO A 47 10.117 -22.612 -8.377 1.00 61.12 H new ATOM 0 HD2 PRO A 47 8.952 -21.144 -6.435 1.00 12.22 H new ATOM 0 HD3 PRO A 47 10.171 -22.336 -6.028 1.00 12.22 H new ATOM 682 N VAL A 48 10.883 -18.132 -7.863 1.00 72.15 N ATOM 683 CA VAL A 48 10.756 -16.800 -8.459 1.00 71.20 C ATOM 684 C VAL A 48 10.286 -15.767 -7.419 1.00 0.14 C ATOM 685 O VAL A 48 9.121 -15.774 -7.018 1.00 60.40 O ATOM 686 CB VAL A 48 9.757 -16.811 -9.647 1.00 71.12 C ATOM 687 CG1 VAL A 48 9.690 -15.438 -10.315 1.00 30.13 C ATOM 688 CG2 VAL A 48 10.127 -17.895 -10.662 1.00 1.45 C ATOM 0 H VAL A 48 10.005 -18.518 -7.517 1.00 72.15 H new ATOM 0 HA VAL A 48 11.744 -16.519 -8.823 1.00 71.20 H new ATOM 0 HB VAL A 48 8.767 -17.043 -9.253 1.00 71.12 H new ATOM 0 HG11 VAL A 48 8.984 -15.471 -11.144 1.00 30.13 H new ATOM 0 HG12 VAL A 48 9.362 -14.695 -9.588 1.00 30.13 H new ATOM 0 HG13 VAL A 48 10.677 -15.167 -10.690 1.00 30.13 H new ATOM 0 HG21 VAL A 48 9.412 -17.882 -11.485 1.00 1.45 H new ATOM 0 HG22 VAL A 48 11.128 -17.705 -11.048 1.00 1.45 H new ATOM 0 HG23 VAL A 48 10.104 -18.871 -10.177 1.00 1.45 H new ATOM 698 N PRO A 49 11.188 -14.883 -6.944 1.00 62.42 N ATOM 699 CA PRO A 49 10.825 -13.784 -6.036 1.00 20.24 C ATOM 700 C PRO A 49 10.136 -12.622 -6.783 1.00 12.52 C ATOM 701 O PRO A 49 10.797 -11.858 -7.488 1.00 44.20 O ATOM 702 CB PRO A 49 12.181 -13.324 -5.451 1.00 11.21 C ATOM 703 CG PRO A 49 13.202 -14.299 -5.962 1.00 31.31 C ATOM 704 CD PRO A 49 12.630 -14.886 -7.224 1.00 14.22 C ATOM 0 HA PRO A 49 10.113 -14.103 -5.275 1.00 20.24 H new ATOM 0 HB2 PRO A 49 12.418 -12.308 -5.767 1.00 11.21 H new ATOM 0 HB3 PRO A 49 12.155 -13.321 -4.361 1.00 11.21 H new ATOM 0 HG2 PRO A 49 14.151 -13.800 -6.160 1.00 31.31 H new ATOM 0 HG3 PRO A 49 13.399 -15.078 -5.225 1.00 31.31 H new ATOM 0 HD2 PRO A 49 12.876 -14.285 -8.100 1.00 14.22 H new ATOM 0 HD3 PRO A 49 13.006 -15.892 -7.412 1.00 14.22 H new ATOM 712 N PRO A 50 8.802 -12.466 -6.635 1.00 74.22 N ATOM 713 CA PRO A 50 8.030 -11.469 -7.407 1.00 41.13 C ATOM 714 C PRO A 50 8.456 -10.017 -7.124 1.00 60.32 C ATOM 715 O PRO A 50 8.739 -9.251 -8.049 1.00 24.34 O ATOM 716 CB PRO A 50 6.577 -11.718 -6.954 1.00 63.11 C ATOM 717 CG PRO A 50 6.692 -12.406 -5.634 1.00 73.35 C ATOM 718 CD PRO A 50 7.945 -13.237 -5.711 1.00 1.12 C ATOM 0 HA PRO A 50 8.184 -11.584 -8.480 1.00 41.13 H new ATOM 0 HB2 PRO A 50 6.027 -10.782 -6.864 1.00 63.11 H new ATOM 0 HB3 PRO A 50 6.040 -12.335 -7.674 1.00 63.11 H new ATOM 0 HG2 PRO A 50 6.752 -11.683 -4.820 1.00 73.35 H new ATOM 0 HG3 PRO A 50 5.820 -13.031 -5.442 1.00 73.35 H new ATOM 0 HD2 PRO A 50 8.411 -13.355 -4.733 1.00 1.12 H new ATOM 0 HD3 PRO A 50 7.742 -14.238 -6.090 1.00 1.12 H new ATOM 726 N ALA A 51 8.512 -9.655 -5.842 1.00 3.23 N ATOM 727 CA ALA A 51 8.902 -8.302 -5.413 1.00 1.34 C ATOM 728 C ALA A 51 8.917 -8.204 -3.882 1.00 43.21 C ATOM 729 O ALA A 51 7.875 -8.331 -3.238 1.00 53.01 O ATOM 730 CB ALA A 51 7.953 -7.253 -5.993 1.00 25.32 C ATOM 0 H ALA A 51 8.290 -10.285 -5.071 1.00 3.23 H new ATOM 0 HA ALA A 51 9.907 -8.108 -5.788 1.00 1.34 H new ATOM 0 HB1 ALA A 51 8.261 -6.261 -5.662 1.00 25.32 H new ATOM 0 HB2 ALA A 51 7.983 -7.298 -7.082 1.00 25.32 H new ATOM 0 HB3 ALA A 51 6.938 -7.451 -5.649 1.00 25.32 H new ATOM 736 N GLN A 52 10.092 -7.974 -3.299 1.00 74.21 N ATOM 737 CA GLN A 52 10.227 -7.939 -1.837 1.00 62.05 C ATOM 738 C GLN A 52 9.539 -6.705 -1.220 1.00 31.24 C ATOM 739 O GLN A 52 10.163 -5.672 -0.973 1.00 21.55 O ATOM 740 CB GLN A 52 11.709 -8.007 -1.423 1.00 15.34 C ATOM 741 CG GLN A 52 11.933 -7.994 0.090 1.00 64.04 C ATOM 742 CD GLN A 52 13.344 -8.412 0.481 1.00 25.12 C ATOM 743 OE1 GLN A 52 14.259 -7.594 0.556 1.00 12.22 O ATOM 744 NE2 GLN A 52 13.525 -9.690 0.757 1.00 21.10 N ATOM 0 H GLN A 52 10.960 -7.810 -3.808 1.00 74.21 H new ATOM 0 HA GLN A 52 9.718 -8.819 -1.445 1.00 62.05 H new ATOM 0 HB2 GLN A 52 12.150 -8.913 -1.838 1.00 15.34 H new ATOM 0 HB3 GLN A 52 12.238 -7.163 -1.866 1.00 15.34 H new ATOM 0 HG2 GLN A 52 11.736 -6.993 0.473 1.00 64.04 H new ATOM 0 HG3 GLN A 52 11.216 -8.664 0.565 1.00 64.04 H new ATOM 0 HE21 GLN A 52 12.745 -10.343 0.685 1.00 21.10 H new ATOM 0 HE22 GLN A 52 14.445 -10.025 1.042 1.00 21.10 H new ATOM 753 N HIS A 53 8.230 -6.824 -1.016 1.00 54.40 N ATOM 754 CA HIS A 53 7.443 -5.821 -0.287 1.00 30.42 C ATOM 755 C HIS A 53 7.047 -6.367 1.100 1.00 62.02 C ATOM 756 O HIS A 53 6.818 -7.567 1.257 1.00 72.51 O ATOM 757 CB HIS A 53 6.186 -5.431 -1.087 1.00 1.34 C ATOM 758 CG HIS A 53 6.435 -4.445 -2.198 1.00 54.32 C ATOM 759 ND1 HIS A 53 7.121 -4.755 -3.352 1.00 23.33 N ATOM 760 CD2 HIS A 53 6.062 -3.146 -2.329 1.00 53.40 C ATOM 761 CE1 HIS A 53 7.156 -3.699 -4.142 1.00 30.03 C ATOM 762 NE2 HIS A 53 6.522 -2.712 -3.547 1.00 65.33 N ATOM 0 H HIS A 53 7.681 -7.616 -1.349 1.00 54.40 H new ATOM 0 HA HIS A 53 8.055 -4.929 -0.154 1.00 30.42 H new ATOM 0 HB2 HIS A 53 5.746 -6.334 -1.511 1.00 1.34 H new ATOM 0 HB3 HIS A 53 5.451 -5.009 -0.402 1.00 1.34 H new ATOM 0 HD2 HIS A 53 5.507 -2.563 -1.609 1.00 53.40 H new ATOM 0 HE1 HIS A 53 7.626 -3.653 -5.113 1.00 30.03 H new ATOM 0 HE2 HIS A 53 6.393 -1.775 -3.929 1.00 65.33 H new ATOM 771 N PRO A 54 6.963 -5.496 2.126 1.00 44.21 N ATOM 772 CA PRO A 54 6.665 -5.930 3.506 1.00 33.20 C ATOM 773 C PRO A 54 5.217 -6.413 3.705 1.00 72.53 C ATOM 774 O PRO A 54 4.951 -7.265 4.554 1.00 11.01 O ATOM 775 CB PRO A 54 6.931 -4.666 4.332 1.00 15.11 C ATOM 776 CG PRO A 54 6.704 -3.537 3.385 1.00 4.21 C ATOM 777 CD PRO A 54 7.158 -4.033 2.037 1.00 41.42 C ATOM 0 HA PRO A 54 7.270 -6.791 3.791 1.00 33.20 H new ATOM 0 HB2 PRO A 54 6.260 -4.605 5.189 1.00 15.11 H new ATOM 0 HB3 PRO A 54 7.948 -4.656 4.723 1.00 15.11 H new ATOM 0 HG2 PRO A 54 5.652 -3.251 3.362 1.00 4.21 H new ATOM 0 HG3 PRO A 54 7.268 -2.654 3.687 1.00 4.21 H new ATOM 0 HD2 PRO A 54 6.569 -3.598 1.230 1.00 41.42 H new ATOM 0 HD3 PRO A 54 8.200 -3.778 1.845 1.00 41.42 H new ATOM 785 N ASN A 55 4.290 -5.856 2.923 1.00 40.41 N ATOM 786 CA ASN A 55 2.854 -6.164 3.046 1.00 23.14 C ATOM 787 C ASN A 55 2.337 -6.023 4.494 1.00 2.12 C ATOM 788 O ASN A 55 1.870 -6.991 5.099 1.00 24.44 O ATOM 789 CB ASN A 55 2.541 -7.562 2.496 1.00 4.34 C ATOM 790 CG ASN A 55 2.687 -7.630 0.987 1.00 4.22 C ATOM 791 OD1 ASN A 55 3.511 -6.944 0.394 1.00 63.20 O ATOM 792 ND2 ASN A 55 1.871 -8.445 0.349 1.00 15.13 N ATOM 0 H ASN A 55 4.506 -5.182 2.189 1.00 40.41 H new ATOM 0 HA ASN A 55 2.326 -5.424 2.445 1.00 23.14 H new ATOM 0 HB2 ASN A 55 3.209 -8.290 2.957 1.00 4.34 H new ATOM 0 HB3 ASN A 55 1.525 -7.841 2.774 1.00 4.34 H new ATOM 0 HD21 ASN A 55 1.915 -8.518 -0.667 1.00 15.13 H new ATOM 0 HD22 ASN A 55 1.196 -9.003 0.872 1.00 15.13 H new ATOM 799 N PRO A 56 2.422 -4.805 5.075 1.00 45.04 N ATOM 800 CA PRO A 56 1.878 -4.521 6.413 1.00 3.22 C ATOM 801 C PRO A 56 0.345 -4.442 6.401 1.00 54.34 C ATOM 802 O PRO A 56 -0.310 -4.482 7.445 1.00 33.35 O ATOM 803 CB PRO A 56 2.501 -3.166 6.773 1.00 74.34 C ATOM 804 CG PRO A 56 2.751 -2.503 5.461 1.00 23.15 C ATOM 805 CD PRO A 56 3.051 -3.608 4.475 1.00 34.24 C ATOM 0 HA PRO A 56 2.114 -5.304 7.133 1.00 3.22 H new ATOM 0 HB2 PRO A 56 1.829 -2.574 7.394 1.00 74.34 H new ATOM 0 HB3 PRO A 56 3.426 -3.293 7.335 1.00 74.34 H new ATOM 0 HG2 PRO A 56 1.882 -1.926 5.145 1.00 23.15 H new ATOM 0 HG3 PRO A 56 3.587 -1.807 5.531 1.00 23.15 H new ATOM 0 HD2 PRO A 56 2.635 -3.389 3.492 1.00 34.24 H new ATOM 0 HD3 PRO A 56 4.124 -3.745 4.344 1.00 34.24 H new ATOM 813 N CYS A 57 -0.214 -4.327 5.198 1.00 42.23 N ATOM 814 CA CYS A 57 -1.652 -4.124 5.008 1.00 41.12 C ATOM 815 C CYS A 57 -2.394 -5.470 5.004 1.00 52.00 C ATOM 816 O CYS A 57 -1.865 -6.466 4.506 1.00 41.54 O ATOM 817 CB CYS A 57 -1.891 -3.402 3.671 1.00 24.10 C ATOM 818 SG CYS A 57 -0.503 -2.330 3.154 1.00 53.54 S ATOM 0 H CYS A 57 0.315 -4.372 4.327 1.00 42.23 H new ATOM 0 HA CYS A 57 -2.033 -3.520 5.831 1.00 41.12 H new ATOM 0 HB2 CYS A 57 -2.073 -4.145 2.895 1.00 24.10 H new ATOM 0 HB3 CYS A 57 -2.794 -2.798 3.751 1.00 24.10 H new ATOM 823 N PRO A 58 -3.629 -5.506 5.556 1.00 70.43 N ATOM 824 CA PRO A 58 -4.425 -6.745 5.686 1.00 11.45 C ATOM 825 C PRO A 58 -4.361 -7.667 4.451 1.00 32.33 C ATOM 826 O PRO A 58 -4.424 -7.198 3.308 1.00 42.10 O ATOM 827 CB PRO A 58 -5.844 -6.208 5.886 1.00 52.40 C ATOM 828 CG PRO A 58 -5.649 -4.921 6.616 1.00 0.44 C ATOM 829 CD PRO A 58 -4.355 -4.336 6.099 1.00 71.02 C ATOM 0 HA PRO A 58 -4.055 -7.376 6.494 1.00 11.45 H new ATOM 0 HB2 PRO A 58 -6.349 -6.053 4.933 1.00 52.40 H new ATOM 0 HB3 PRO A 58 -6.456 -6.903 6.461 1.00 52.40 H new ATOM 0 HG2 PRO A 58 -6.482 -4.242 6.437 1.00 0.44 H new ATOM 0 HG3 PRO A 58 -5.599 -5.087 7.692 1.00 0.44 H new ATOM 0 HD2 PRO A 58 -4.535 -3.585 5.330 1.00 71.02 H new ATOM 0 HD3 PRO A 58 -3.791 -3.849 6.894 1.00 71.02 H new ATOM 837 N PRO A 59 -4.218 -8.996 4.666 1.00 2.11 N ATOM 838 CA PRO A 59 -4.173 -9.982 3.569 1.00 20.04 C ATOM 839 C PRO A 59 -5.295 -9.771 2.541 1.00 63.41 C ATOM 840 O PRO A 59 -6.471 -9.661 2.898 1.00 54.02 O ATOM 841 CB PRO A 59 -4.344 -11.317 4.300 1.00 73.34 C ATOM 842 CG PRO A 59 -3.746 -11.074 5.645 1.00 24.40 C ATOM 843 CD PRO A 59 -4.079 -9.643 5.988 1.00 22.50 C ATOM 0 HA PRO A 59 -3.254 -9.912 2.988 1.00 20.04 H new ATOM 0 HB2 PRO A 59 -5.394 -11.598 4.376 1.00 73.34 H new ATOM 0 HB3 PRO A 59 -3.834 -12.126 3.777 1.00 73.34 H new ATOM 0 HG2 PRO A 59 -4.157 -11.760 6.386 1.00 24.40 H new ATOM 0 HG3 PRO A 59 -2.668 -11.232 5.628 1.00 24.40 H new ATOM 0 HD2 PRO A 59 -4.999 -9.573 6.568 1.00 22.50 H new ATOM 0 HD3 PRO A 59 -3.292 -9.179 6.582 1.00 22.50 H new ATOM 851 N GLY A 60 -4.926 -9.719 1.265 1.00 4.13 N ATOM 852 CA GLY A 60 -5.876 -9.368 0.217 1.00 2.42 C ATOM 853 C GLY A 60 -5.586 -7.998 -0.387 1.00 61.35 C ATOM 854 O GLY A 60 -6.133 -7.644 -1.431 1.00 72.43 O ATOM 0 H GLY A 60 -3.981 -9.914 0.934 1.00 4.13 H new ATOM 0 HA2 GLY A 60 -5.844 -10.124 -0.568 1.00 2.42 H new ATOM 0 HA3 GLY A 60 -6.886 -9.376 0.627 1.00 2.42 H new ATOM 858 N TYR A 61 -4.740 -7.219 0.290 1.00 54.02 N ATOM 859 CA TYR A 61 -4.264 -5.925 -0.221 1.00 32.02 C ATOM 860 C TYR A 61 -2.742 -5.955 -0.434 1.00 12.03 C ATOM 861 O TYR A 61 -2.021 -6.652 0.284 1.00 20.54 O ATOM 862 CB TYR A 61 -4.620 -4.793 0.758 1.00 62.01 C ATOM 863 CG TYR A 61 -6.110 -4.583 0.956 1.00 52.42 C ATOM 864 CD1 TYR A 61 -6.812 -5.284 1.933 1.00 2.44 C ATOM 865 CD2 TYR A 61 -6.812 -3.677 0.169 1.00 70.53 C ATOM 866 CE1 TYR A 61 -8.170 -5.089 2.117 1.00 22.45 C ATOM 867 CE2 TYR A 61 -8.168 -3.475 0.349 1.00 22.23 C ATOM 868 CZ TYR A 61 -8.842 -4.183 1.323 1.00 35.42 C ATOM 869 OH TYR A 61 -10.192 -3.982 1.507 1.00 4.20 O ATOM 0 H TYR A 61 -4.364 -7.464 1.206 1.00 54.02 H new ATOM 0 HA TYR A 61 -4.756 -5.740 -1.176 1.00 32.02 H new ATOM 0 HB2 TYR A 61 -4.164 -5.008 1.724 1.00 62.01 H new ATOM 0 HB3 TYR A 61 -4.179 -3.864 0.397 1.00 62.01 H new ATOM 0 HD1 TYR A 61 -6.288 -5.992 2.558 1.00 2.44 H new ATOM 0 HD2 TYR A 61 -6.289 -3.122 -0.596 1.00 70.53 H new ATOM 0 HE1 TYR A 61 -8.700 -5.643 2.878 1.00 22.45 H new ATOM 0 HE2 TYR A 61 -8.697 -2.766 -0.270 1.00 22.23 H new ATOM 0 HH TYR A 61 -10.513 -3.312 0.868 1.00 4.20 H new ATOM 879 N GLU A 62 -2.254 -5.198 -1.414 1.00 13.21 N ATOM 880 CA GLU A 62 -0.815 -5.135 -1.705 1.00 20.33 C ATOM 881 C GLU A 62 -0.302 -3.679 -1.698 1.00 23.32 C ATOM 882 O GLU A 62 -1.037 -2.746 -2.031 1.00 63.52 O ATOM 883 CB GLU A 62 -0.526 -5.820 -3.054 1.00 61.41 C ATOM 884 CG GLU A 62 -1.255 -5.199 -4.242 1.00 34.35 C ATOM 885 CD GLU A 62 -1.158 -6.046 -5.503 1.00 1.01 C ATOM 886 OE1 GLU A 62 -1.976 -6.982 -5.657 1.00 75.30 O ATOM 887 OE2 GLU A 62 -0.268 -5.793 -6.341 1.00 31.34 O ATOM 0 H GLU A 62 -2.831 -4.618 -2.023 1.00 13.21 H new ATOM 0 HA GLU A 62 -0.279 -5.667 -0.919 1.00 20.33 H new ATOM 0 HB2 GLU A 62 0.547 -5.786 -3.243 1.00 61.41 H new ATOM 0 HB3 GLU A 62 -0.804 -6.871 -2.981 1.00 61.41 H new ATOM 0 HG2 GLU A 62 -2.305 -5.058 -3.985 1.00 34.35 H new ATOM 0 HG3 GLU A 62 -0.840 -4.211 -4.441 1.00 34.35 H new ATOM 894 N PRO A 63 0.966 -3.457 -1.287 1.00 53.53 N ATOM 895 CA PRO A 63 1.555 -2.110 -1.216 1.00 73.23 C ATOM 896 C PRO A 63 1.816 -1.491 -2.599 1.00 52.21 C ATOM 897 O PRO A 63 2.601 -2.016 -3.393 1.00 45.23 O ATOM 898 CB PRO A 63 2.885 -2.326 -0.458 1.00 31.51 C ATOM 899 CG PRO A 63 2.807 -3.715 0.093 1.00 41.02 C ATOM 900 CD PRO A 63 1.921 -4.482 -0.850 1.00 15.43 C ATOM 0 HA PRO A 63 0.879 -1.410 -0.725 1.00 73.23 H new ATOM 0 HB2 PRO A 63 3.740 -2.215 -1.125 1.00 31.51 H new ATOM 0 HB3 PRO A 63 3.006 -1.593 0.340 1.00 31.51 H new ATOM 0 HG2 PRO A 63 3.797 -4.167 0.154 1.00 41.02 H new ATOM 0 HG3 PRO A 63 2.395 -3.713 1.102 1.00 41.02 H new ATOM 0 HD2 PRO A 63 2.482 -4.898 -1.687 1.00 15.43 H new ATOM 0 HD3 PRO A 63 1.424 -5.315 -0.354 1.00 15.43 H new ATOM 908 N ASP A 64 1.155 -0.372 -2.871 1.00 32.51 N ATOM 909 CA ASP A 64 1.329 0.357 -4.126 1.00 53.24 C ATOM 910 C ASP A 64 2.374 1.468 -3.949 1.00 23.40 C ATOM 911 O ASP A 64 2.256 2.305 -3.050 1.00 13.30 O ATOM 912 CB ASP A 64 -0.021 0.937 -4.569 1.00 13.55 C ATOM 913 CG ASP A 64 0.020 1.552 -5.958 1.00 30.11 C ATOM 914 OD1 ASP A 64 0.338 0.827 -6.925 1.00 54.32 O ATOM 915 OD2 ASP A 64 -0.299 2.751 -6.099 1.00 71.24 O ATOM 0 H ASP A 64 0.485 0.056 -2.232 1.00 32.51 H new ATOM 0 HA ASP A 64 1.688 -0.323 -4.899 1.00 53.24 H new ATOM 0 HB2 ASP A 64 -0.772 0.148 -4.550 1.00 13.55 H new ATOM 0 HB3 ASP A 64 -0.337 1.695 -3.852 1.00 13.55 H new ATOM 920 N ASP A 65 3.400 1.468 -4.795 1.00 24.21 N ATOM 921 CA ASP A 65 4.497 2.427 -4.669 1.00 15.52 C ATOM 922 C ASP A 65 4.142 3.772 -5.313 1.00 63.44 C ATOM 923 O ASP A 65 3.753 3.836 -6.484 1.00 45.45 O ATOM 924 CB ASP A 65 5.780 1.863 -5.292 1.00 42.31 C ATOM 925 CG ASP A 65 6.224 0.565 -4.636 1.00 21.24 C ATOM 926 OD1 ASP A 65 6.565 0.584 -3.435 1.00 21.21 O ATOM 927 OD2 ASP A 65 6.253 -0.476 -5.321 1.00 10.12 O ATOM 0 H ASP A 65 3.496 0.817 -5.574 1.00 24.21 H new ATOM 0 HA ASP A 65 4.666 2.597 -3.606 1.00 15.52 H new ATOM 0 HB2 ASP A 65 5.618 1.692 -6.356 1.00 42.31 H new ATOM 0 HB3 ASP A 65 6.577 2.601 -5.205 1.00 42.31 H new ATOM 932 N GLN A 66 4.275 4.840 -4.533 1.00 30.30 N ATOM 933 CA GLN A 66 3.989 6.198 -5.003 1.00 41.34 C ATOM 934 C GLN A 66 5.254 6.893 -5.529 1.00 51.34 C ATOM 935 O GLN A 66 6.326 6.811 -4.923 1.00 12.44 O ATOM 936 CB GLN A 66 3.382 7.036 -3.867 1.00 33.53 C ATOM 937 CG GLN A 66 4.260 7.120 -2.619 1.00 62.45 C ATOM 938 CD GLN A 66 3.690 8.029 -1.536 1.00 51.11 C ATOM 939 OE1 GLN A 66 3.010 9.089 -1.931 1.00 15.31 O flip ATOM 940 NE2 GLN A 66 3.884 7.794 -0.351 1.00 11.15 N flip ATOM 0 H GLN A 66 4.582 4.793 -3.562 1.00 30.30 H new ATOM 0 HA GLN A 66 3.276 6.117 -5.823 1.00 41.34 H new ATOM 0 HB2 GLN A 66 3.193 8.045 -4.234 1.00 33.53 H new ATOM 0 HB3 GLN A 66 2.417 6.611 -3.592 1.00 33.53 H new ATOM 0 HG2 GLN A 66 4.393 6.119 -2.209 1.00 62.45 H new ATOM 0 HG3 GLN A 66 5.248 7.482 -2.903 1.00 62.45 H new ATOM 0 HE21 GLN A 66 4.413 6.967 -0.075 1.00 11.15 H new ATOM 0 HE22 GLN A 66 3.516 8.425 0.361 1.00 11.15 H new ATOM 949 N ASP A 67 5.124 7.586 -6.654 1.00 52.44 N ATOM 950 CA ASP A 67 6.229 8.371 -7.214 1.00 4.23 C ATOM 951 C ASP A 67 6.033 9.872 -6.938 1.00 30.42 C ATOM 952 O ASP A 67 6.420 10.729 -7.738 1.00 4.11 O ATOM 953 CB ASP A 67 6.354 8.098 -8.716 1.00 22.21 C ATOM 954 CG ASP A 67 6.737 6.654 -8.993 1.00 45.10 C ATOM 955 OD1 ASP A 67 7.945 6.329 -8.904 1.00 63.32 O ATOM 956 OD2 ASP A 67 5.839 5.835 -9.280 1.00 62.02 O ATOM 0 H ASP A 67 4.264 7.623 -7.201 1.00 52.44 H new ATOM 0 HA ASP A 67 7.156 8.067 -6.728 1.00 4.23 H new ATOM 0 HB2 ASP A 67 5.408 8.325 -9.207 1.00 22.21 H new ATOM 0 HB3 ASP A 67 7.103 8.763 -9.146 1.00 22.21 H new ATOM 961 N SER A 68 5.446 10.178 -5.780 1.00 72.43 N ATOM 962 CA SER A 68 5.213 11.565 -5.361 1.00 62.21 C ATOM 963 C SER A 68 6.536 12.327 -5.209 1.00 53.43 C ATOM 964 O SER A 68 7.207 12.230 -4.182 1.00 10.45 O ATOM 965 CB SER A 68 4.438 11.605 -4.034 1.00 43.31 C ATOM 966 OG SER A 68 3.223 10.869 -4.121 1.00 5.41 O ATOM 0 H SER A 68 5.121 9.481 -5.110 1.00 72.43 H new ATOM 0 HA SER A 68 4.620 12.049 -6.137 1.00 62.21 H new ATOM 0 HB2 SER A 68 5.057 11.195 -3.236 1.00 43.31 H new ATOM 0 HB3 SER A 68 4.220 12.640 -3.769 1.00 43.31 H new ATOM 0 HG SER A 68 3.150 10.266 -3.352 1.00 5.41 H new ATOM 972 N CYS A 69 6.916 13.065 -6.249 1.00 35.12 N ATOM 973 CA CYS A 69 8.166 13.840 -6.247 1.00 41.45 C ATOM 974 C CYS A 69 8.085 15.044 -5.299 1.00 20.34 C ATOM 975 O CYS A 69 9.087 15.447 -4.706 1.00 65.52 O ATOM 976 CB CYS A 69 8.500 14.323 -7.664 1.00 25.32 C ATOM 977 SG CYS A 69 7.209 15.368 -8.423 1.00 74.52 S ATOM 0 H CYS A 69 6.377 13.146 -7.111 1.00 35.12 H new ATOM 0 HA CYS A 69 8.957 13.179 -5.892 1.00 41.45 H new ATOM 0 HB2 CYS A 69 9.434 14.884 -7.634 1.00 25.32 H new ATOM 0 HB3 CYS A 69 8.670 13.455 -8.301 1.00 25.32 H new ATOM 982 N VAL A 70 6.891 15.616 -5.170 1.00 32.34 N ATOM 983 CA VAL A 70 6.667 16.755 -4.270 1.00 61.53 C ATOM 984 C VAL A 70 6.425 16.301 -2.819 1.00 2.43 C ATOM 985 O VAL A 70 5.934 15.195 -2.573 1.00 32.21 O ATOM 986 CB VAL A 70 5.465 17.612 -4.741 1.00 23.10 C ATOM 987 CG1 VAL A 70 5.740 18.215 -6.116 1.00 2.23 C ATOM 988 CG2 VAL A 70 4.173 16.790 -4.753 1.00 4.40 C ATOM 0 H VAL A 70 6.059 15.312 -5.676 1.00 32.34 H new ATOM 0 HA VAL A 70 7.575 17.357 -4.300 1.00 61.53 H new ATOM 0 HB VAL A 70 5.333 18.428 -4.031 1.00 23.10 H new ATOM 0 HG11 VAL A 70 4.884 18.813 -6.429 1.00 2.23 H new ATOM 0 HG12 VAL A 70 6.626 18.848 -6.065 1.00 2.23 H new ATOM 0 HG13 VAL A 70 5.907 17.415 -6.837 1.00 2.23 H new ATOM 0 HG21 VAL A 70 3.346 17.417 -5.087 1.00 4.40 H new ATOM 0 HG22 VAL A 70 4.286 15.945 -5.432 1.00 4.40 H new ATOM 0 HG23 VAL A 70 3.966 16.423 -3.748 1.00 4.40 H new ATOM 998 N ASP A 71 6.771 17.164 -1.865 1.00 22.24 N ATOM 999 CA ASP A 71 6.588 16.862 -0.437 1.00 33.45 C ATOM 1000 C ASP A 71 5.938 18.050 0.308 1.00 51.43 C ATOM 1001 O ASP A 71 4.734 17.971 0.635 1.00 38.47 O ATOM 1002 CB ASP A 71 7.943 16.506 0.199 1.00 55.25 C ATOM 1003 CG ASP A 71 7.806 16.014 1.636 1.00 74.13 C ATOM 1004 OD1 ASP A 71 7.537 14.811 1.827 1.00 42.54 O ATOM 1005 OD2 ASP A 71 7.969 16.823 2.578 1.00 13.01 O ATOM 1006 OXT ASP A 71 6.643 19.057 0.561 1.00 38.47 O ATOM 0 H ASP A 71 7.180 18.080 -2.050 1.00 22.24 H new ATOM 0 HA ASP A 71 5.916 16.008 -0.350 1.00 33.45 H new ATOM 0 HB2 ASP A 71 8.430 15.736 -0.400 1.00 55.25 H new ATOM 0 HB3 ASP A 71 8.591 17.382 0.179 1.00 55.25 H new TER 1011 ASP A 71