USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 352 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 19 ASN : amide:sc= 0.501 K(o=1.7,f=-0.9!) USER MOD Set 1.2: A 23 SER OG : rot -72:sc= 1.23 USER MOD Single : A 1 GLU N :NH3+ -168:sc=-0.00117 (180deg=-0.152) USER MOD Single : A 5 TYR OH : rot -122:sc= 0.657 USER MOD Single : A 7 GLN : amide:sc= 0.186 K(o=0.19,f=-1.5) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -77:sc= 1.18 USER MOD Single : A 24 LYS NZ :NH3+ -169:sc=-0.00847 (180deg=-0.163) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=-0.0078) USER MOD Single : A 31 LYS NZ :NH3+ -170:sc=-0.00248 (180deg=-0.105) USER MOD Single : A 37 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=0.31) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0.02 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -19.810 -9.910 2.756 1.00 0.00 N ATOM 2 CA GLU A 1 -19.086 -9.519 3.979 1.00 0.00 C ATOM 3 C GLU A 1 -17.626 -9.245 3.621 1.00 0.00 C ATOM 4 O GLU A 1 -16.913 -10.125 3.137 1.00 0.00 O ATOM 5 CB GLU A 1 -19.179 -10.633 5.029 1.00 0.00 C ATOM 6 CG GLU A 1 -20.611 -10.845 5.533 1.00 0.00 C ATOM 7 CD GLU A 1 -20.667 -11.948 6.580 1.00 0.00 C ATOM 8 OE1 GLU A 1 -20.856 -13.132 6.305 1.00 0.00 O ATOM 9 OE2 GLU A 1 -20.481 -11.464 7.847 1.00 0.00 O ATOM 0 H1 GLU A 1 -20.833 -9.902 2.941 1.00 0.00 H new ATOM 0 H2 GLU A 1 -19.590 -9.238 1.993 1.00 0.00 H new ATOM 0 H3 GLU A 1 -19.518 -10.866 2.470 1.00 0.00 H new ATOM 0 HA GLU A 1 -19.534 -8.618 4.400 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -18.806 -11.564 4.601 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -18.533 -10.388 5.872 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -20.991 -9.916 5.958 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -21.260 -11.101 4.696 1.00 0.00 H new ATOM 19 N ASP A 2 -17.179 -8.014 3.847 1.00 0.00 N ATOM 20 CA ASP A 2 -15.802 -7.648 3.487 1.00 0.00 C ATOM 21 C ASP A 2 -15.149 -6.923 4.671 1.00 0.00 C ATOM 22 O ASP A 2 -15.286 -5.705 4.797 1.00 0.00 O ATOM 23 CB ASP A 2 -15.815 -6.736 2.251 1.00 0.00 C ATOM 24 CG ASP A 2 -16.284 -7.456 0.993 1.00 0.00 C ATOM 25 OD1 ASP A 2 -17.467 -7.683 0.741 1.00 0.00 O ATOM 26 OD2 ASP A 2 -15.237 -7.805 0.183 1.00 0.00 O ATOM 0 H ASP A 2 -17.729 -7.265 4.267 1.00 0.00 H new ATOM 0 HA ASP A 2 -15.231 -8.546 3.254 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -16.467 -5.883 2.441 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -14.813 -6.341 2.086 1.00 0.00 H new ATOM 32 N PRO A 3 -14.428 -7.620 5.556 1.00 0.00 N ATOM 33 CA PRO A 3 -13.815 -6.978 6.724 1.00 0.00 C ATOM 34 C PRO A 3 -12.515 -6.267 6.310 1.00 0.00 C ATOM 35 O PRO A 3 -12.588 -5.231 5.651 1.00 0.00 O ATOM 36 CB PRO A 3 -13.659 -8.176 7.670 1.00 0.00 C ATOM 37 CG PRO A 3 -13.460 -9.379 6.747 1.00 0.00 C ATOM 38 CD PRO A 3 -14.354 -9.083 5.543 1.00 0.00 C ATOM 0 HA PRO A 3 -14.377 -6.175 7.201 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -12.808 -8.045 8.338 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -14.541 -8.301 8.299 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -12.416 -9.485 6.451 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -13.748 -10.309 7.238 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -13.923 -9.459 4.615 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -15.338 -9.540 5.646 1.00 0.00 H new ATOM 46 N LEU A 4 -11.356 -6.843 6.651 1.00 0.00 N ATOM 47 CA LEU A 4 -10.045 -6.165 6.510 1.00 0.00 C ATOM 48 C LEU A 4 -10.029 -4.933 5.596 1.00 0.00 C ATOM 49 O LEU A 4 -10.127 -5.031 4.371 1.00 0.00 O ATOM 50 CB LEU A 4 -9.074 -7.239 5.992 1.00 0.00 C ATOM 51 CG LEU A 4 -7.582 -6.875 6.090 1.00 0.00 C ATOM 52 CD1 LEU A 4 -6.760 -8.152 5.916 1.00 0.00 C ATOM 53 CD2 LEU A 4 -7.138 -5.871 5.024 1.00 0.00 C ATOM 0 H LEU A 4 -11.291 -7.787 7.031 1.00 0.00 H new ATOM 0 HA LEU A 4 -9.764 -5.756 7.481 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -9.244 -8.160 6.550 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -9.313 -7.449 4.949 1.00 0.00 H new ATOM 0 HG LEU A 4 -7.424 -6.412 7.064 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -5.699 -7.913 5.983 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -7.022 -8.863 6.700 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -6.973 -8.592 4.941 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -6.077 -5.655 5.147 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -7.311 -6.292 4.033 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -7.710 -4.949 5.131 1.00 0.00 H new ATOM 65 N TYR A 5 -9.942 -3.761 6.209 1.00 0.00 N ATOM 66 CA TYR A 5 -10.128 -2.518 5.451 1.00 0.00 C ATOM 67 C TYR A 5 -8.798 -2.008 4.892 1.00 0.00 C ATOM 68 O TYR A 5 -7.749 -2.074 5.535 1.00 0.00 O ATOM 69 CB TYR A 5 -10.759 -1.458 6.362 1.00 0.00 C ATOM 70 CG TYR A 5 -12.168 -1.827 6.798 1.00 0.00 C ATOM 71 CD1 TYR A 5 -13.214 -1.631 5.956 1.00 0.00 C ATOM 72 CD2 TYR A 5 -12.387 -2.353 8.030 1.00 0.00 C ATOM 73 CE1 TYR A 5 -14.470 -1.962 6.342 1.00 0.00 C ATOM 74 CE2 TYR A 5 -13.643 -2.684 8.415 1.00 0.00 C ATOM 75 CZ TYR A 5 -14.684 -2.489 7.571 1.00 0.00 C ATOM 76 OH TYR A 5 -15.954 -2.827 7.959 1.00 0.00 O ATOM 0 H TYR A 5 -9.749 -3.638 7.203 1.00 0.00 H new ATOM 0 HA TYR A 5 -10.789 -2.719 4.608 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -10.133 -1.323 7.244 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -10.783 -0.502 5.839 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -13.045 -1.210 4.976 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -11.558 -2.508 8.705 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -15.300 -1.806 5.669 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -13.814 -3.104 9.395 1.00 0.00 H new ATOM 0 HH TYR A 5 -16.186 -2.342 8.779 1.00 0.00 H new ATOM 86 N CYS A 6 -8.862 -1.467 3.681 1.00 0.00 N ATOM 87 CA CYS A 6 -7.673 -0.880 3.051 1.00 0.00 C ATOM 88 C CYS A 6 -7.215 0.381 3.788 1.00 0.00 C ATOM 89 O CYS A 6 -7.846 1.436 3.719 1.00 0.00 O ATOM 90 CB CYS A 6 -8.043 -0.547 1.602 1.00 0.00 C ATOM 91 SG CYS A 6 -6.846 0.586 0.875 1.00 0.00 S ATOM 0 H CYS A 6 -9.711 -1.420 3.117 1.00 0.00 H new ATOM 0 HA CYS A 6 -6.844 -1.587 3.090 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -8.085 -1.464 1.014 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -9.037 -0.101 1.570 1.00 0.00 H new ATOM 96 N GLN A 7 -6.086 0.271 4.477 1.00 0.00 N ATOM 97 CA GLN A 7 -5.500 1.445 5.133 1.00 0.00 C ATOM 98 C GLN A 7 -3.999 1.456 4.829 1.00 0.00 C ATOM 99 O GLN A 7 -3.169 1.064 5.651 1.00 0.00 O ATOM 100 CB GLN A 7 -5.801 1.373 6.637 1.00 0.00 C ATOM 101 CG GLN A 7 -5.312 2.603 7.413 1.00 0.00 C ATOM 102 CD GLN A 7 -6.021 3.882 6.982 1.00 0.00 C ATOM 103 OE1 GLN A 7 -7.196 4.098 7.271 1.00 0.00 O ATOM 104 NE2 GLN A 7 -5.315 4.750 6.283 1.00 0.00 N ATOM 0 H GLN A 7 -5.563 -0.597 4.598 1.00 0.00 H new ATOM 0 HA GLN A 7 -5.927 2.377 4.763 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -6.876 1.265 6.781 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -5.333 0.480 7.052 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -5.472 2.444 8.479 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -4.238 2.719 7.266 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -4.341 4.549 6.055 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -5.743 5.622 5.971 1.00 0.00 H new ATOM 113 N ALA A 8 -3.649 1.897 3.626 1.00 0.00 N ATOM 114 CA ALA A 8 -2.238 1.873 3.217 1.00 0.00 C ATOM 115 C ALA A 8 -1.483 3.086 3.782 1.00 0.00 C ATOM 116 O ALA A 8 -1.073 3.076 4.943 1.00 0.00 O ATOM 117 CB ALA A 8 -2.177 1.775 1.690 1.00 0.00 C ATOM 0 H ALA A 8 -4.297 2.267 2.930 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.733 1.000 3.630 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.136 1.756 1.368 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -2.674 0.862 1.364 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.677 2.638 1.250 1.00 0.00 H new ATOM 123 N ILE A 9 -1.225 4.098 2.958 1.00 0.00 N ATOM 124 CA ILE A 9 -0.712 5.366 3.500 1.00 0.00 C ATOM 125 C ILE A 9 -1.716 6.481 3.185 1.00 0.00 C ATOM 126 O ILE A 9 -1.862 6.918 2.044 1.00 0.00 O ATOM 127 CB ILE A 9 0.732 5.691 3.057 1.00 0.00 C ATOM 128 CG1 ILE A 9 0.921 5.988 1.557 1.00 0.00 C ATOM 129 CG2 ILE A 9 1.693 4.586 3.508 1.00 0.00 C ATOM 130 CD1 ILE A 9 0.582 4.833 0.610 1.00 0.00 C ATOM 0 H ILE A 9 -1.355 4.076 1.947 1.00 0.00 H new ATOM 0 HA ILE A 9 -0.625 5.271 4.582 1.00 0.00 H new ATOM 0 HB ILE A 9 0.967 6.631 3.556 1.00 0.00 H new ATOM 0 HG12 ILE A 9 0.302 6.845 1.293 1.00 0.00 H new ATOM 0 HG13 ILE A 9 1.958 6.280 1.390 1.00 0.00 H new ATOM 0 HG21 ILE A 9 2.706 4.831 3.188 1.00 0.00 H new ATOM 0 HG22 ILE A 9 1.667 4.502 4.594 1.00 0.00 H new ATOM 0 HG23 ILE A 9 1.391 3.638 3.063 1.00 0.00 H new ATOM 0 HD11 ILE A 9 0.749 5.146 -0.421 1.00 0.00 H new ATOM 0 HD12 ILE A 9 1.218 3.978 0.837 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -0.463 4.552 0.739 1.00 0.00 H new ATOM 142 N GLY A 10 -2.418 6.946 4.211 1.00 0.00 N ATOM 143 CA GLY A 10 -3.353 8.064 4.019 1.00 0.00 C ATOM 144 C GLY A 10 -4.809 7.614 3.891 1.00 0.00 C ATOM 145 O GLY A 10 -5.677 8.148 4.578 1.00 0.00 O ATOM 0 H GLY A 10 -2.366 6.583 5.163 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.264 8.752 4.860 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -3.070 8.617 3.123 1.00 0.00 H new ATOM 149 N CYS A 11 -5.040 6.631 3.019 1.00 0.00 N ATOM 150 CA CYS A 11 -6.398 6.219 2.605 1.00 0.00 C ATOM 151 C CYS A 11 -7.542 6.461 3.618 1.00 0.00 C ATOM 152 O CYS A 11 -7.330 6.336 4.824 1.00 0.00 O ATOM 153 CB CYS A 11 -6.321 4.722 2.279 1.00 0.00 C ATOM 154 SG CYS A 11 -4.758 4.347 1.452 1.00 0.00 S ATOM 0 H CYS A 11 -4.296 6.093 2.575 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.667 6.852 1.759 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -6.406 4.137 3.195 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -7.157 4.437 1.640 1.00 0.00 H new ATOM 159 N PRO A 12 -8.763 6.791 3.178 1.00 0.00 N ATOM 160 CA PRO A 12 -9.856 7.178 4.084 1.00 0.00 C ATOM 161 C PRO A 12 -10.113 6.266 5.290 1.00 0.00 C ATOM 162 O PRO A 12 -9.663 5.122 5.360 1.00 0.00 O ATOM 163 CB PRO A 12 -11.053 7.188 3.129 1.00 0.00 C ATOM 164 CG PRO A 12 -10.459 7.593 1.782 1.00 0.00 C ATOM 165 CD PRO A 12 -9.089 6.918 1.756 1.00 0.00 C ATOM 0 HA PRO A 12 -9.628 8.119 4.585 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -11.527 6.208 3.076 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.816 7.894 3.456 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -11.084 7.257 0.954 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.371 8.676 1.696 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.126 5.947 1.261 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.352 7.519 1.224 1.00 0.00 H new ATOM 173 N THR A 13 -10.860 6.803 6.250 1.00 0.00 N ATOM 174 CA THR A 13 -11.130 6.082 7.505 1.00 0.00 C ATOM 175 C THR A 13 -11.789 4.720 7.251 1.00 0.00 C ATOM 176 O THR A 13 -12.582 4.552 6.326 1.00 0.00 O ATOM 177 CB THR A 13 -12.035 6.977 8.369 1.00 0.00 C ATOM 178 OG1 THR A 13 -11.380 8.216 8.606 1.00 0.00 O ATOM 179 CG2 THR A 13 -12.367 6.350 9.724 1.00 0.00 C ATOM 0 H THR A 13 -11.289 7.726 6.191 1.00 0.00 H new ATOM 0 HA THR A 13 -10.191 5.875 8.018 1.00 0.00 H new ATOM 0 HB THR A 13 -12.967 7.111 7.819 1.00 0.00 H new ATOM 0 HG1 THR A 13 -11.954 8.790 9.155 1.00 0.00 H new ATOM 0 HG21 THR A 13 -13.008 7.026 10.290 1.00 0.00 H new ATOM 0 HG22 THR A 13 -12.884 5.403 9.570 1.00 0.00 H new ATOM 0 HG23 THR A 13 -11.446 6.174 10.279 1.00 0.00 H new ATOM 187 N LEU A 14 -11.454 3.743 8.089 1.00 0.00 N ATOM 188 CA LEU A 14 -11.952 2.371 7.893 1.00 0.00 C ATOM 189 C LEU A 14 -13.480 2.305 7.757 1.00 0.00 C ATOM 190 O LEU A 14 -13.999 1.716 6.808 1.00 0.00 O ATOM 191 CB LEU A 14 -11.498 1.476 9.058 1.00 0.00 C ATOM 192 CG LEU A 14 -9.999 1.135 9.056 1.00 0.00 C ATOM 193 CD1 LEU A 14 -9.115 2.325 9.438 1.00 0.00 C ATOM 194 CD2 LEU A 14 -9.743 0.004 10.052 1.00 0.00 C ATOM 0 H LEU A 14 -10.849 3.865 8.901 1.00 0.00 H new ATOM 0 HA LEU A 14 -11.529 2.012 6.955 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -11.743 1.972 9.997 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -12.069 0.548 9.030 1.00 0.00 H new ATOM 0 HG LEU A 14 -9.739 0.843 8.039 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -8.068 2.022 9.419 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -9.271 3.137 8.728 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -9.376 2.665 10.440 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -8.682 -0.244 10.056 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -10.045 0.322 11.050 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -10.319 -0.874 9.761 1.00 0.00 H new ATOM 206 N TYR A 15 -14.207 2.905 8.694 1.00 0.00 N ATOM 207 CA TYR A 15 -15.675 2.873 8.621 1.00 0.00 C ATOM 208 C TYR A 15 -16.203 4.174 8.002 1.00 0.00 C ATOM 209 O TYR A 15 -16.755 5.040 8.682 1.00 0.00 O ATOM 210 CB TYR A 15 -16.254 2.644 10.025 1.00 0.00 C ATOM 211 CG TYR A 15 -15.917 1.263 10.564 1.00 0.00 C ATOM 212 CD1 TYR A 15 -16.681 0.196 10.220 1.00 0.00 C ATOM 213 CD2 TYR A 15 -14.850 1.091 11.385 1.00 0.00 C ATOM 214 CE1 TYR A 15 -16.377 -1.037 10.691 1.00 0.00 C ATOM 215 CE2 TYR A 15 -14.545 -0.144 11.853 1.00 0.00 C ATOM 216 CZ TYR A 15 -15.309 -1.208 11.506 1.00 0.00 C ATOM 217 OH TYR A 15 -15.000 -2.457 11.975 1.00 0.00 O ATOM 0 H TYR A 15 -13.824 3.408 9.494 1.00 0.00 H new ATOM 0 HA TYR A 15 -15.992 2.050 7.981 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -15.866 3.403 10.705 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -17.337 2.767 9.995 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -17.533 0.330 9.570 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -14.243 1.939 11.666 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -16.987 -1.885 10.416 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -13.693 -0.280 12.503 1.00 0.00 H new ATOM 0 HH TYR A 15 -14.205 -2.405 12.545 1.00 0.00 H new ATOM 227 N SER A 16 -16.053 4.295 6.688 1.00 0.00 N ATOM 228 CA SER A 16 -16.619 5.449 5.974 1.00 0.00 C ATOM 229 C SER A 16 -17.023 5.029 4.555 1.00 0.00 C ATOM 230 O SER A 16 -16.642 3.966 4.064 1.00 0.00 O ATOM 231 CB SER A 16 -15.606 6.600 5.946 1.00 0.00 C ATOM 232 OG SER A 16 -14.449 6.234 5.206 1.00 0.00 O ATOM 0 H SER A 16 -15.556 3.627 6.099 1.00 0.00 H new ATOM 0 HA SER A 16 -17.510 5.800 6.495 1.00 0.00 H new ATOM 0 HB2 SER A 16 -16.064 7.483 5.501 1.00 0.00 H new ATOM 0 HB3 SER A 16 -15.323 6.867 6.964 1.00 0.00 H new ATOM 0 HG SER A 16 -13.883 5.649 5.752 1.00 0.00 H new ATOM 238 N GLU A 17 -17.805 5.867 3.883 1.00 0.00 N ATOM 239 CA GLU A 17 -18.319 5.498 2.552 1.00 0.00 C ATOM 240 C GLU A 17 -17.230 5.347 1.475 1.00 0.00 C ATOM 241 O GLU A 17 -17.337 4.482 0.606 1.00 0.00 O ATOM 242 CB GLU A 17 -19.405 6.497 2.123 1.00 0.00 C ATOM 243 CG GLU A 17 -18.895 7.933 1.953 1.00 0.00 C ATOM 244 CD GLU A 17 -20.025 8.875 1.564 1.00 0.00 C ATOM 245 OE1 GLU A 17 -20.318 9.140 0.400 1.00 0.00 O ATOM 246 OE2 GLU A 17 -20.668 9.384 2.661 1.00 0.00 O ATOM 0 H GLU A 17 -18.096 6.785 4.219 1.00 0.00 H new ATOM 0 HA GLU A 17 -18.753 4.502 2.646 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -19.841 6.163 1.182 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -20.204 6.491 2.864 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -18.439 8.272 2.883 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -18.118 7.958 1.189 1.00 0.00 H new ATOM 254 N ALA A 18 -16.177 6.159 1.519 1.00 0.00 N ATOM 255 CA ALA A 18 -15.090 6.011 0.539 1.00 0.00 C ATOM 256 C ALA A 18 -14.287 4.721 0.762 1.00 0.00 C ATOM 257 O ALA A 18 -14.018 3.974 -0.180 1.00 0.00 O ATOM 258 CB ALA A 18 -14.181 7.239 0.627 1.00 0.00 C ATOM 0 H ALA A 18 -16.048 6.908 2.200 1.00 0.00 H new ATOM 0 HA ALA A 18 -15.524 5.939 -0.458 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -13.370 7.143 -0.094 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -14.759 8.136 0.406 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -13.766 7.313 1.632 1.00 0.00 H new ATOM 264 N ASN A 19 -13.922 4.442 2.011 1.00 0.00 N ATOM 265 CA ASN A 19 -13.214 3.192 2.322 1.00 0.00 C ATOM 266 C ASN A 19 -14.072 1.937 2.071 1.00 0.00 C ATOM 267 O ASN A 19 -13.546 0.871 1.750 1.00 0.00 O ATOM 268 CB ASN A 19 -12.744 3.253 3.777 1.00 0.00 C ATOM 269 CG ASN A 19 -11.764 2.134 4.118 1.00 0.00 C ATOM 270 OD1 ASN A 19 -12.123 0.963 4.220 1.00 0.00 O ATOM 271 ND2 ASN A 19 -10.506 2.483 4.302 1.00 0.00 N ATOM 0 H ASN A 19 -14.098 5.047 2.813 1.00 0.00 H new ATOM 0 HA ASN A 19 -12.361 3.104 1.650 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -12.270 4.217 3.963 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -13.608 3.190 4.438 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -9.809 1.775 4.534 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -10.230 3.461 4.212 1.00 0.00 H new ATOM 278 N LEU A 20 -15.391 2.051 2.214 1.00 0.00 N ATOM 279 CA LEU A 20 -16.281 0.904 1.984 1.00 0.00 C ATOM 280 C LEU A 20 -16.130 0.324 0.570 1.00 0.00 C ATOM 281 O LEU A 20 -15.991 -0.889 0.415 1.00 0.00 O ATOM 282 CB LEU A 20 -17.709 1.383 2.298 1.00 0.00 C ATOM 283 CG LEU A 20 -18.812 0.313 2.317 1.00 0.00 C ATOM 284 CD1 LEU A 20 -19.248 -0.099 0.910 1.00 0.00 C ATOM 285 CD2 LEU A 20 -18.412 -0.917 3.136 1.00 0.00 C ATOM 0 H LEU A 20 -15.867 2.912 2.484 1.00 0.00 H new ATOM 0 HA LEU A 20 -16.019 0.071 2.637 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -17.696 1.874 3.271 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -17.983 2.140 1.563 1.00 0.00 H new ATOM 0 HG LEU A 20 -19.668 0.777 2.807 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -20.029 -0.857 0.978 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -19.633 0.772 0.379 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -18.394 -0.506 0.369 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -19.223 -1.645 3.120 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -17.515 -1.364 2.707 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -18.212 -0.619 4.165 1.00 0.00 H new ATOM 297 N ALA A 21 -16.133 1.161 -0.466 1.00 0.00 N ATOM 298 CA ALA A 21 -15.950 0.639 -1.828 1.00 0.00 C ATOM 299 C ALA A 21 -14.539 0.064 -2.014 1.00 0.00 C ATOM 300 O ALA A 21 -14.381 -1.148 -2.148 1.00 0.00 O ATOM 301 CB ALA A 21 -16.242 1.758 -2.831 1.00 0.00 C ATOM 0 H ALA A 21 -16.255 2.171 -0.399 1.00 0.00 H new ATOM 0 HA ALA A 21 -16.646 -0.181 -2.001 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -16.109 1.381 -3.845 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -17.268 2.102 -2.703 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -15.557 2.588 -2.660 1.00 0.00 H new ATOM 307 N VAL A 22 -13.512 0.902 -1.888 1.00 0.00 N ATOM 308 CA VAL A 22 -12.139 0.443 -2.181 1.00 0.00 C ATOM 309 C VAL A 22 -11.669 -0.833 -1.441 1.00 0.00 C ATOM 310 O VAL A 22 -10.710 -1.479 -1.862 1.00 0.00 O ATOM 311 CB VAL A 22 -11.202 1.624 -1.855 1.00 0.00 C ATOM 312 CG1 VAL A 22 -11.120 1.927 -0.358 1.00 0.00 C ATOM 313 CG2 VAL A 22 -9.791 1.389 -2.395 1.00 0.00 C ATOM 0 H VAL A 22 -13.590 1.876 -1.595 1.00 0.00 H new ATOM 0 HA VAL A 22 -12.117 0.145 -3.229 1.00 0.00 H new ATOM 0 HB VAL A 22 -11.644 2.488 -2.351 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -10.446 2.767 -0.193 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -12.112 2.179 0.017 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -10.744 1.051 0.170 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -9.159 2.242 -2.146 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -9.375 0.487 -1.947 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -9.831 1.271 -3.478 1.00 0.00 H new ATOM 323 N SER A 23 -12.206 -1.079 -0.245 1.00 0.00 N ATOM 324 CA SER A 23 -11.930 -2.363 0.426 1.00 0.00 C ATOM 325 C SER A 23 -12.888 -3.491 0.021 1.00 0.00 C ATOM 326 O SER A 23 -12.491 -4.654 0.003 1.00 0.00 O ATOM 327 CB SER A 23 -11.859 -2.179 1.943 1.00 0.00 C ATOM 328 OG SER A 23 -13.108 -1.723 2.447 1.00 0.00 O ATOM 0 H SER A 23 -12.812 -0.438 0.268 1.00 0.00 H new ATOM 0 HA SER A 23 -10.951 -2.690 0.077 1.00 0.00 H new ATOM 0 HB2 SER A 23 -11.591 -3.123 2.418 1.00 0.00 H new ATOM 0 HB3 SER A 23 -11.076 -1.463 2.192 1.00 0.00 H new ATOM 0 HG SER A 23 -13.244 -0.788 2.186 1.00 0.00 H new ATOM 334 N LYS A 24 -14.129 -3.188 -0.337 1.00 0.00 N ATOM 335 CA LYS A 24 -15.008 -4.218 -0.916 1.00 0.00 C ATOM 336 C LYS A 24 -14.485 -4.779 -2.255 1.00 0.00 C ATOM 337 O LYS A 24 -14.915 -5.850 -2.684 1.00 0.00 O ATOM 338 CB LYS A 24 -16.415 -3.620 -1.056 1.00 0.00 C ATOM 339 CG LYS A 24 -17.458 -4.654 -1.498 1.00 0.00 C ATOM 340 CD LYS A 24 -18.876 -4.072 -1.534 1.00 0.00 C ATOM 341 CE LYS A 24 -19.427 -3.726 -0.147 1.00 0.00 C ATOM 342 NZ LYS A 24 -19.579 -4.937 0.677 1.00 0.00 N ATOM 0 H LYS A 24 -14.550 -2.264 -0.244 1.00 0.00 H new ATOM 0 HA LYS A 24 -15.031 -5.077 -0.246 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -16.719 -3.189 -0.102 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -16.388 -2.805 -1.779 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -17.197 -5.030 -2.487 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -17.434 -5.505 -0.817 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -18.877 -3.174 -2.151 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -19.543 -4.789 -2.013 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -18.756 -3.025 0.350 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -20.391 -3.227 -0.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -20.122 -4.708 1.534 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -20.082 -5.666 0.133 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -18.640 -5.293 0.947 1.00 0.00 H new ATOM 353 N GLU A 25 -13.693 -4.001 -2.993 1.00 0.00 N ATOM 354 CA GLU A 25 -12.985 -4.591 -4.142 1.00 0.00 C ATOM 355 C GLU A 25 -11.647 -5.240 -3.752 1.00 0.00 C ATOM 356 O GLU A 25 -11.356 -6.343 -4.213 1.00 0.00 O ATOM 357 CB GLU A 25 -12.876 -3.595 -5.305 1.00 0.00 C ATOM 358 CG GLU A 25 -12.031 -2.359 -4.973 1.00 0.00 C ATOM 359 CD GLU A 25 -12.000 -1.381 -6.139 1.00 0.00 C ATOM 360 OE1 GLU A 25 -12.580 -0.297 -6.129 1.00 0.00 O ATOM 361 OE2 GLU A 25 -11.253 -1.854 -7.185 1.00 0.00 O ATOM 0 H GLU A 25 -13.526 -3.008 -2.833 1.00 0.00 H new ATOM 0 HA GLU A 25 -13.593 -5.419 -4.506 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -12.442 -4.101 -6.167 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -13.877 -3.274 -5.594 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -12.438 -1.864 -4.091 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -11.015 -2.666 -4.726 1.00 0.00 H new ATOM 369 N CYS A 26 -10.821 -4.612 -2.914 1.00 0.00 N ATOM 370 CA CYS A 26 -9.551 -5.256 -2.533 1.00 0.00 C ATOM 371 C CYS A 26 -9.761 -6.552 -1.735 1.00 0.00 C ATOM 372 O CYS A 26 -9.070 -7.540 -1.972 1.00 0.00 O ATOM 373 CB CYS A 26 -8.661 -4.299 -1.735 1.00 0.00 C ATOM 374 SG CYS A 26 -8.108 -2.933 -2.772 1.00 0.00 S ATOM 0 H CYS A 26 -10.991 -3.697 -2.498 1.00 0.00 H new ATOM 0 HA CYS A 26 -9.053 -5.517 -3.467 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -9.211 -3.912 -0.877 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -7.798 -4.838 -1.343 1.00 0.00 H new ATOM 379 N ARG A 27 -10.705 -6.567 -0.799 1.00 0.00 N ATOM 380 CA ARG A 27 -10.952 -7.773 0.011 1.00 0.00 C ATOM 381 C ARG A 27 -11.467 -8.986 -0.789 1.00 0.00 C ATOM 382 O ARG A 27 -11.382 -10.117 -0.309 1.00 0.00 O ATOM 383 CB ARG A 27 -11.920 -7.393 1.141 1.00 0.00 C ATOM 384 CG ARG A 27 -12.196 -8.523 2.141 1.00 0.00 C ATOM 385 CD ARG A 27 -10.920 -9.030 2.817 1.00 0.00 C ATOM 386 NE ARG A 27 -11.259 -10.049 3.818 1.00 0.00 N ATOM 387 CZ ARG A 27 -10.305 -10.695 4.481 1.00 0.00 C ATOM 388 NH1 ARG A 27 -9.025 -10.448 4.270 1.00 0.00 N ATOM 389 NH2 ARG A 27 -10.646 -11.603 5.371 1.00 0.00 N ATOM 0 H ARG A 27 -11.308 -5.774 -0.578 1.00 0.00 H new ATOM 0 HA ARG A 27 -9.995 -8.108 0.411 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -11.513 -6.538 1.680 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -12.865 -7.073 0.702 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -12.891 -8.169 2.902 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -12.683 -9.350 1.625 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -10.245 -9.450 2.071 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -10.395 -8.201 3.292 1.00 0.00 H new ATOM 0 HE ARG A 27 -12.238 -10.264 4.007 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -8.747 -9.746 3.584 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -8.314 -10.959 4.793 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -11.631 -11.803 5.544 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -9.925 -12.107 5.888 1.00 0.00 H new ATOM 402 N ASP A 28 -12.137 -8.762 -1.917 1.00 0.00 N ATOM 403 CA ASP A 28 -12.401 -9.901 -2.816 1.00 0.00 C ATOM 404 C ASP A 28 -11.211 -10.172 -3.751 1.00 0.00 C ATOM 405 O ASP A 28 -10.947 -11.324 -4.095 1.00 0.00 O ATOM 406 CB ASP A 28 -13.720 -9.730 -3.577 1.00 0.00 C ATOM 407 CG ASP A 28 -14.925 -9.775 -2.645 1.00 0.00 C ATOM 408 OD1 ASP A 28 -15.533 -8.773 -2.271 1.00 0.00 O ATOM 409 OD2 ASP A 28 -15.242 -11.056 -2.280 1.00 0.00 O ATOM 0 H ASP A 28 -12.493 -7.858 -2.226 1.00 0.00 H new ATOM 0 HA ASP A 28 -12.517 -10.789 -2.195 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -13.710 -8.780 -4.111 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -13.811 -10.516 -4.326 1.00 0.00 H new ATOM 415 N GLN A 29 -10.460 -9.146 -4.137 1.00 0.00 N ATOM 416 CA GLN A 29 -9.187 -9.383 -4.834 1.00 0.00 C ATOM 417 C GLN A 29 -8.111 -9.767 -3.801 1.00 0.00 C ATOM 418 O GLN A 29 -8.410 -10.084 -2.648 1.00 0.00 O ATOM 419 CB GLN A 29 -8.805 -8.103 -5.594 1.00 0.00 C ATOM 420 CG GLN A 29 -9.804 -7.754 -6.704 1.00 0.00 C ATOM 421 CD GLN A 29 -9.445 -6.436 -7.378 1.00 0.00 C ATOM 422 OE1 GLN A 29 -9.833 -5.356 -6.936 1.00 0.00 O ATOM 423 NE2 GLN A 29 -8.697 -6.504 -8.464 1.00 0.00 N ATOM 0 H GLN A 29 -10.696 -8.165 -3.988 1.00 0.00 H new ATOM 0 HA GLN A 29 -9.277 -10.201 -5.548 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -8.744 -7.272 -4.891 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -7.813 -8.226 -6.029 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -9.819 -8.552 -7.446 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -10.808 -7.689 -6.285 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -8.386 -7.411 -8.813 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -8.430 -5.650 -8.954 1.00 0.00 H new ATOM 432 N GLY A 30 -6.843 -9.743 -4.195 1.00 0.00 N ATOM 433 CA GLY A 30 -5.769 -9.971 -3.219 1.00 0.00 C ATOM 434 C GLY A 30 -5.710 -11.423 -2.748 1.00 0.00 C ATOM 435 O GLY A 30 -5.624 -12.350 -3.554 1.00 0.00 O ATOM 0 H GLY A 30 -6.533 -9.574 -5.152 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -4.813 -9.697 -3.664 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -5.919 -9.318 -2.359 1.00 0.00 H new ATOM 439 N LYS A 31 -5.744 -11.625 -1.434 1.00 0.00 N ATOM 440 CA LYS A 31 -5.722 -12.996 -0.906 1.00 0.00 C ATOM 441 C LYS A 31 -6.307 -13.020 0.513 1.00 0.00 C ATOM 442 O LYS A 31 -7.470 -13.377 0.699 1.00 0.00 O ATOM 443 CB LYS A 31 -4.296 -13.568 -0.978 1.00 0.00 C ATOM 444 CG LYS A 31 -4.248 -15.050 -0.591 1.00 0.00 C ATOM 445 CD LYS A 31 -2.819 -15.592 -0.688 1.00 0.00 C ATOM 446 CE LYS A 31 -2.741 -17.075 -0.317 1.00 0.00 C ATOM 447 NZ LYS A 31 -3.062 -17.279 1.106 1.00 0.00 N ATOM 0 H LYS A 31 -5.786 -10.887 -0.731 1.00 0.00 H new ATOM 0 HA LYS A 31 -6.350 -13.642 -1.519 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -3.907 -13.445 -1.989 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -3.644 -12.999 -0.315 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -4.622 -15.177 0.425 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -4.904 -15.623 -1.246 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -2.447 -15.452 -1.703 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -2.168 -15.019 -0.028 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -3.434 -17.646 -0.936 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -1.741 -17.454 -0.526 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -2.840 -18.259 1.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -2.499 -16.625 1.686 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -4.074 -17.098 1.263 1.00 0.00 H new ATOM 458 N LEU A 32 -5.512 -12.675 1.524 1.00 0.00 N ATOM 459 CA LEU A 32 -5.986 -12.816 2.910 1.00 0.00 C ATOM 460 C LEU A 32 -5.208 -11.899 3.863 1.00 0.00 C ATOM 461 O LEU A 32 -5.809 -11.135 4.619 1.00 0.00 O ATOM 462 CB LEU A 32 -5.871 -14.291 3.332 1.00 0.00 C ATOM 463 CG LEU A 32 -6.447 -14.582 4.726 1.00 0.00 C ATOM 464 CD1 LEU A 32 -7.960 -14.354 4.762 1.00 0.00 C ATOM 465 CD2 LEU A 32 -6.148 -16.032 5.107 1.00 0.00 C ATOM 0 H LEU A 32 -4.566 -12.307 1.423 1.00 0.00 H new ATOM 0 HA LEU A 32 -7.031 -12.509 2.964 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -6.387 -14.911 2.599 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -4.821 -14.584 3.314 1.00 0.00 H new ATOM 0 HG LEU A 32 -5.979 -13.900 5.436 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -8.337 -14.569 5.762 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -8.178 -13.317 4.507 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -8.445 -15.014 4.043 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -6.556 -16.240 6.096 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -6.605 -16.701 4.378 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -5.070 -16.190 5.119 1.00 0.00 H new ATOM 477 N GLY A 33 -3.880 -11.985 3.864 1.00 0.00 N ATOM 478 CA GLY A 33 -3.090 -11.205 4.825 1.00 0.00 C ATOM 479 C GLY A 33 -2.515 -9.942 4.188 1.00 0.00 C ATOM 480 O GLY A 33 -3.238 -8.992 3.890 1.00 0.00 O ATOM 0 H GLY A 33 -3.336 -12.570 3.230 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -3.716 -10.932 5.674 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -2.278 -11.820 5.213 1.00 0.00 H new ATOM 484 N ASP A 34 -1.202 -9.926 3.987 1.00 0.00 N ATOM 485 CA ASP A 34 -0.550 -8.731 3.421 1.00 0.00 C ATOM 486 C ASP A 34 -0.406 -8.788 1.891 1.00 0.00 C ATOM 487 O ASP A 34 0.516 -8.204 1.319 1.00 0.00 O ATOM 488 CB ASP A 34 0.809 -8.535 4.112 1.00 0.00 C ATOM 489 CG ASP A 34 1.792 -9.678 3.875 1.00 0.00 C ATOM 490 OD1 ASP A 34 2.620 -9.684 2.966 1.00 0.00 O ATOM 491 OD2 ASP A 34 1.642 -10.683 4.792 1.00 0.00 O ATOM 0 H ASP A 34 -0.574 -10.701 4.198 1.00 0.00 H new ATOM 0 HA ASP A 34 -1.190 -7.870 3.614 1.00 0.00 H new ATOM 0 HB2 ASP A 34 1.255 -7.606 3.758 1.00 0.00 H new ATOM 0 HB3 ASP A 34 0.648 -8.423 5.184 1.00 0.00 H new ATOM 497 N ASP A 35 -1.333 -9.452 1.208 1.00 0.00 N ATOM 498 CA ASP A 35 -1.284 -9.494 -0.261 1.00 0.00 C ATOM 499 C ASP A 35 -1.995 -8.289 -0.906 1.00 0.00 C ATOM 500 O ASP A 35 -1.801 -8.006 -2.088 1.00 0.00 O ATOM 501 CB ASP A 35 -1.926 -10.811 -0.709 1.00 0.00 C ATOM 502 CG ASP A 35 -1.650 -11.118 -2.175 1.00 0.00 C ATOM 503 OD1 ASP A 35 -0.616 -11.653 -2.572 1.00 0.00 O ATOM 504 OD2 ASP A 35 -2.682 -10.731 -2.986 1.00 0.00 O ATOM 0 H ASP A 35 -2.112 -9.959 1.629 1.00 0.00 H new ATOM 0 HA ASP A 35 -0.246 -9.438 -0.588 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -1.548 -11.626 -0.092 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -3.003 -10.762 -0.547 1.00 0.00 H new ATOM 510 N PHE A 36 -2.818 -7.571 -0.144 1.00 0.00 N ATOM 511 CA PHE A 36 -3.547 -6.418 -0.700 1.00 0.00 C ATOM 512 C PHE A 36 -2.645 -5.220 -1.031 1.00 0.00 C ATOM 513 O PHE A 36 -3.073 -4.327 -1.760 1.00 0.00 O ATOM 514 CB PHE A 36 -4.631 -5.962 0.288 1.00 0.00 C ATOM 515 CG PHE A 36 -5.554 -7.095 0.700 1.00 0.00 C ATOM 516 CD1 PHE A 36 -6.490 -7.569 -0.159 1.00 0.00 C ATOM 517 CD2 PHE A 36 -5.401 -7.671 1.917 1.00 0.00 C ATOM 518 CE1 PHE A 36 -7.252 -8.632 0.192 1.00 0.00 C ATOM 519 CE2 PHE A 36 -6.161 -8.736 2.263 1.00 0.00 C ATOM 520 CZ PHE A 36 -7.085 -9.218 1.400 1.00 0.00 C ATOM 0 H PHE A 36 -2.999 -7.757 0.842 1.00 0.00 H new ATOM 0 HA PHE A 36 -3.985 -6.761 -1.637 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -4.157 -5.543 1.175 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -5.220 -5.164 -0.166 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -6.628 -7.099 -1.122 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -4.672 -7.280 2.611 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -7.994 -9.013 -0.494 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -6.030 -9.202 3.229 1.00 0.00 H new ATOM 0 HZ PHE A 36 -7.689 -10.070 1.675 1.00 0.00 H new ATOM 530 N HIS A 37 -1.412 -5.210 -0.520 1.00 0.00 N ATOM 531 CA HIS A 37 -0.526 -4.035 -0.631 1.00 0.00 C ATOM 532 C HIS A 37 -0.669 -3.188 -1.907 1.00 0.00 C ATOM 533 O HIS A 37 -0.850 -1.974 -1.826 1.00 0.00 O ATOM 534 CB HIS A 37 0.913 -4.552 -0.486 1.00 0.00 C ATOM 535 CG HIS A 37 1.911 -3.417 -0.358 1.00 0.00 C ATOM 536 ND1 HIS A 37 1.987 -2.575 0.744 1.00 0.00 N ATOM 537 CD2 HIS A 37 2.837 -3.048 -1.344 1.00 0.00 C ATOM 538 CE1 HIS A 37 2.988 -1.746 0.300 1.00 0.00 C ATOM 539 NE2 HIS A 37 3.560 -1.949 -0.928 1.00 0.00 N ATOM 0 H HIS A 37 -0.999 -6.000 -0.024 1.00 0.00 H new ATOM 0 HA HIS A 37 -0.817 -3.340 0.157 1.00 0.00 H new ATOM 0 HB2 HIS A 37 0.981 -5.196 0.391 1.00 0.00 H new ATOM 0 HB3 HIS A 37 1.168 -5.164 -1.351 1.00 0.00 H new ATOM 0 HD2 HIS A 37 2.966 -3.551 -2.291 1.00 0.00 H new ATOM 0 HE1 HIS A 37 3.326 -0.930 0.922 1.00 0.00 H new ATOM 0 HE2 HIS A 37 4.305 -1.436 -1.399 1.00 0.00 H new ATOM 547 N ARG A 38 -0.590 -3.807 -3.085 1.00 0.00 N ATOM 548 CA ARG A 38 -0.759 -3.042 -4.332 1.00 0.00 C ATOM 549 C ARG A 38 -2.177 -2.464 -4.425 1.00 0.00 C ATOM 550 O ARG A 38 -2.340 -1.247 -4.355 1.00 0.00 O ATOM 551 CB ARG A 38 -0.435 -3.925 -5.543 1.00 0.00 C ATOM 552 CG ARG A 38 1.040 -4.344 -5.578 1.00 0.00 C ATOM 553 CD ARG A 38 1.375 -5.182 -6.816 1.00 0.00 C ATOM 554 NE ARG A 38 0.706 -6.492 -6.768 1.00 0.00 N ATOM 555 CZ ARG A 38 -0.350 -6.767 -7.528 1.00 0.00 C ATOM 556 NH1 ARG A 38 -0.863 -5.880 -8.364 1.00 0.00 N ATOM 557 NH2 ARG A 38 -0.903 -7.959 -7.445 1.00 0.00 N ATOM 0 H ARG A 38 -0.416 -4.804 -3.208 1.00 0.00 H new ATOM 0 HA ARG A 38 -0.062 -2.204 -4.328 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -1.063 -4.815 -5.519 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -0.680 -3.387 -6.459 1.00 0.00 H new ATOM 0 HG2 ARG A 38 1.669 -3.454 -5.563 1.00 0.00 H new ATOM 0 HG3 ARG A 38 1.275 -4.916 -4.680 1.00 0.00 H new ATOM 0 HD2 ARG A 38 1.068 -4.647 -7.715 1.00 0.00 H new ATOM 0 HD3 ARG A 38 2.454 -5.324 -6.882 1.00 0.00 H new ATOM 0 HE ARG A 38 1.062 -7.208 -6.135 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -0.448 -4.951 -8.440 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -1.674 -6.124 -8.932 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -0.521 -8.655 -6.805 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -1.714 -8.186 -8.021 1.00 0.00 H new ATOM 570 N CYS A 39 -3.198 -3.323 -4.456 1.00 0.00 N ATOM 571 CA CYS A 39 -4.597 -2.850 -4.510 1.00 0.00 C ATOM 572 C CYS A 39 -4.899 -1.637 -3.611 1.00 0.00 C ATOM 573 O CYS A 39 -5.514 -0.660 -4.036 1.00 0.00 O ATOM 574 CB CYS A 39 -5.481 -4.021 -4.064 1.00 0.00 C ATOM 575 SG CYS A 39 -7.216 -3.668 -4.405 1.00 0.00 S ATOM 0 H CYS A 39 -3.093 -4.338 -4.445 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.792 -2.519 -5.530 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -5.180 -4.930 -4.584 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.343 -4.203 -2.998 1.00 0.00 H new ATOM 580 N CYS A 40 -4.460 -1.712 -2.356 1.00 0.00 N ATOM 581 CA CYS A 40 -4.725 -0.635 -1.393 1.00 0.00 C ATOM 582 C CYS A 40 -3.839 0.604 -1.594 1.00 0.00 C ATOM 583 O CYS A 40 -4.288 1.734 -1.404 1.00 0.00 O ATOM 584 CB CYS A 40 -4.504 -1.229 -0.001 1.00 0.00 C ATOM 585 SG CYS A 40 -4.994 -0.049 1.262 1.00 0.00 S ATOM 0 H CYS A 40 -3.925 -2.496 -1.981 1.00 0.00 H new ATOM 0 HA CYS A 40 -5.745 -0.278 -1.533 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -5.081 -2.148 0.106 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -3.455 -1.495 0.127 1.00 0.00 H new ATOM 590 N GLU A 41 -2.577 0.409 -1.966 1.00 0.00 N ATOM 591 CA GLU A 41 -1.682 1.549 -2.213 1.00 0.00 C ATOM 592 C GLU A 41 -2.058 2.287 -3.507 1.00 0.00 C ATOM 593 O GLU A 41 -2.150 3.515 -3.528 1.00 0.00 O ATOM 594 CB GLU A 41 -0.244 1.004 -2.247 1.00 0.00 C ATOM 595 CG GLU A 41 0.847 2.082 -2.257 1.00 0.00 C ATOM 596 CD GLU A 41 0.961 2.819 -3.585 1.00 0.00 C ATOM 597 OE1 GLU A 41 1.158 2.255 -4.661 1.00 0.00 O ATOM 598 OE2 GLU A 41 0.821 4.172 -3.434 1.00 0.00 O ATOM 0 H GLU A 41 -2.151 -0.508 -2.103 1.00 0.00 H new ATOM 0 HA GLU A 41 -1.775 2.290 -1.419 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -0.093 0.361 -1.380 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -0.127 0.379 -3.132 1.00 0.00 H new ATOM 0 HG2 GLU A 41 0.641 2.804 -1.467 1.00 0.00 H new ATOM 0 HG3 GLU A 41 1.806 1.619 -2.024 1.00 0.00 H new ATOM 606 N GLU A 42 -2.273 1.550 -4.592 1.00 0.00 N ATOM 607 CA GLU A 42 -2.632 2.187 -5.869 1.00 0.00 C ATOM 608 C GLU A 42 -4.057 2.757 -5.846 1.00 0.00 C ATOM 609 O GLU A 42 -4.304 3.834 -6.388 1.00 0.00 O ATOM 610 CB GLU A 42 -2.488 1.167 -7.007 1.00 0.00 C ATOM 611 CG GLU A 42 -1.040 0.699 -7.189 1.00 0.00 C ATOM 612 CD GLU A 42 -0.924 -0.297 -8.334 1.00 0.00 C ATOM 613 OE1 GLU A 42 -1.005 -1.515 -8.185 1.00 0.00 O ATOM 614 OE2 GLU A 42 -0.720 0.325 -9.536 1.00 0.00 O ATOM 0 H GLU A 42 -2.209 0.532 -4.622 1.00 0.00 H new ATOM 0 HA GLU A 42 -1.952 3.023 -6.032 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -3.123 0.305 -6.802 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -2.844 1.611 -7.937 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -0.399 1.559 -7.385 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -0.685 0.240 -6.267 1.00 0.00 H new ATOM 622 N GLN A 43 -5.013 2.002 -5.312 1.00 0.00 N ATOM 623 CA GLN A 43 -6.329 2.596 -5.034 1.00 0.00 C ATOM 624 C GLN A 43 -6.386 2.965 -3.549 1.00 0.00 C ATOM 625 O GLN A 43 -6.856 2.196 -2.710 1.00 0.00 O ATOM 626 CB GLN A 43 -7.466 1.652 -5.441 1.00 0.00 C ATOM 627 CG GLN A 43 -7.489 1.386 -6.950 1.00 0.00 C ATOM 628 CD GLN A 43 -8.611 0.425 -7.321 1.00 0.00 C ATOM 629 OE1 GLN A 43 -8.463 -0.795 -7.261 1.00 0.00 O ATOM 630 NE2 GLN A 43 -9.752 0.960 -7.711 1.00 0.00 N ATOM 0 H GLN A 43 -4.916 1.016 -5.069 1.00 0.00 H new ATOM 0 HA GLN A 43 -6.463 3.498 -5.631 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -7.358 0.707 -4.909 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -8.420 2.083 -5.136 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -7.619 2.326 -7.486 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -6.531 0.970 -7.264 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -9.852 1.974 -7.753 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -10.535 0.359 -7.971 1.00 0.00 H new ATOM 639 N CYS A 44 -5.899 4.157 -3.224 1.00 0.00 N ATOM 640 CA CYS A 44 -5.859 4.590 -1.821 1.00 0.00 C ATOM 641 C CYS A 44 -6.992 5.577 -1.525 1.00 0.00 C ATOM 642 O CYS A 44 -7.803 5.348 -0.628 1.00 0.00 O ATOM 643 CB CYS A 44 -4.483 5.209 -1.572 1.00 0.00 C ATOM 644 SG CYS A 44 -4.287 5.778 0.129 1.00 0.00 S ATOM 0 H CYS A 44 -5.532 4.833 -3.893 1.00 0.00 H new ATOM 0 HA CYS A 44 -6.008 3.744 -1.150 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -3.710 4.475 -1.799 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -4.335 6.047 -2.253 1.00 0.00 H new ATOM 649 N GLY A 45 -7.050 6.682 -2.264 1.00 0.00 N ATOM 650 CA GLY A 45 -8.064 7.708 -1.989 1.00 0.00 C ATOM 651 C GLY A 45 -7.419 9.013 -1.527 1.00 0.00 C ATOM 652 O GLY A 45 -7.643 10.074 -2.110 1.00 0.00 O ATOM 0 H GLY A 45 -6.424 6.892 -3.042 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -8.654 7.889 -2.887 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -8.751 7.348 -1.223 1.00 0.00 H new ATOM 656 N SER A 46 -6.616 8.934 -0.473 1.00 0.00 N ATOM 657 CA SER A 46 -5.894 10.120 0.003 1.00 0.00 C ATOM 658 C SER A 46 -4.461 9.715 0.350 1.00 0.00 C ATOM 659 O SER A 46 -4.215 8.644 0.906 1.00 0.00 O ATOM 660 CB SER A 46 -6.600 10.695 1.236 1.00 0.00 C ATOM 661 OG SER A 46 -7.922 11.098 0.905 1.00 0.00 O ATOM 0 H SER A 46 -6.446 8.083 0.063 1.00 0.00 H new ATOM 0 HA SER A 46 -5.877 10.886 -0.773 1.00 0.00 H new ATOM 0 HB2 SER A 46 -6.628 9.947 2.029 1.00 0.00 H new ATOM 0 HB3 SER A 46 -6.039 11.546 1.621 1.00 0.00 H new ATOM 0 HG SER A 46 -8.362 11.462 1.701 1.00 0.00 H new ATOM 667 N THR A 47 -3.504 10.573 0.016 1.00 0.00 N ATOM 668 CA THR A 47 -2.097 10.274 0.332 1.00 0.00 C ATOM 669 C THR A 47 -1.399 11.511 0.912 1.00 0.00 C ATOM 670 O THR A 47 -0.790 11.417 1.977 1.00 0.00 O ATOM 671 CB THR A 47 -1.339 9.737 -0.895 1.00 0.00 C ATOM 672 OG1 THR A 47 -1.403 10.670 -1.966 1.00 0.00 O ATOM 673 CG2 THR A 47 -1.899 8.397 -1.375 1.00 0.00 C ATOM 0 H THR A 47 -3.661 11.461 -0.461 1.00 0.00 H new ATOM 0 HA THR A 47 -2.088 9.488 1.087 1.00 0.00 H new ATOM 0 HB THR A 47 -0.304 9.589 -0.586 1.00 0.00 H new ATOM 0 HG1 THR A 47 -0.915 10.315 -2.738 1.00 0.00 H new ATOM 0 HG21 THR A 47 -1.334 8.056 -2.242 1.00 0.00 H new ATOM 0 HG22 THR A 47 -1.816 7.661 -0.576 1.00 0.00 H new ATOM 0 HG23 THR A 47 -2.947 8.518 -1.649 1.00 0.00 H new ATOM 681 N THR A 48 -1.527 12.653 0.229 1.00 0.00 N ATOM 682 CA THR A 48 -0.737 13.868 0.532 1.00 0.00 C ATOM 683 C THR A 48 -0.008 13.899 1.891 1.00 0.00 C ATOM 684 O THR A 48 -0.629 14.168 2.920 1.00 0.00 O ATOM 685 CB THR A 48 -1.716 15.054 0.460 1.00 0.00 C ATOM 686 OG1 THR A 48 -2.393 15.037 -0.791 1.00 0.00 O ATOM 687 CG2 THR A 48 -1.000 16.401 0.585 1.00 0.00 C ATOM 0 H THR A 48 -2.177 12.769 -0.549 1.00 0.00 H new ATOM 0 HA THR A 48 0.071 13.903 -0.198 1.00 0.00 H new ATOM 0 HB THR A 48 -2.412 14.946 1.292 1.00 0.00 H new ATOM 0 HG1 THR A 48 -3.017 15.791 -0.835 1.00 0.00 H new ATOM 0 HG21 THR A 48 -1.731 17.208 0.529 1.00 0.00 H new ATOM 0 HG22 THR A 48 -0.479 16.449 1.541 1.00 0.00 H new ATOM 0 HG23 THR A 48 -0.279 16.507 -0.226 1.00 0.00 H new ATOM 695 N PRO A 49 1.304 13.641 1.932 1.00 0.00 N ATOM 696 CA PRO A 49 2.041 13.577 3.199 1.00 0.00 C ATOM 697 C PRO A 49 2.035 14.900 3.970 1.00 0.00 C ATOM 698 O PRO A 49 2.403 15.952 3.445 1.00 0.00 O ATOM 699 CB PRO A 49 3.451 13.206 2.728 1.00 0.00 C ATOM 700 CG PRO A 49 3.233 12.445 1.421 1.00 0.00 C ATOM 701 CD PRO A 49 2.050 13.157 0.769 1.00 0.00 C ATOM 0 HA PRO A 49 1.603 12.872 3.906 1.00 0.00 H new ATOM 0 HB2 PRO A 49 4.063 14.094 2.572 1.00 0.00 H new ATOM 0 HB3 PRO A 49 3.966 12.589 3.465 1.00 0.00 H new ATOM 0 HG2 PRO A 49 4.119 12.480 0.787 1.00 0.00 H new ATOM 0 HG3 PRO A 49 3.014 11.393 1.604 1.00 0.00 H new ATOM 0 HD2 PRO A 49 2.372 13.974 0.123 1.00 0.00 H new ATOM 0 HD3 PRO A 49 1.455 12.480 0.156 1.00 0.00 H new ATOM 709 N ALA A 50 1.613 14.846 5.227 1.00 0.00 N ATOM 710 CA ALA A 50 1.590 16.061 6.049 1.00 0.00 C ATOM 711 C ALA A 50 1.632 15.669 7.527 1.00 0.00 C ATOM 712 O ALA A 50 0.766 14.948 8.025 1.00 0.00 O ATOM 713 CB ALA A 50 0.323 16.865 5.747 1.00 0.00 C ATOM 0 H ALA A 50 1.289 14.000 5.695 1.00 0.00 H new ATOM 0 HA ALA A 50 2.458 16.679 5.818 1.00 0.00 H new ATOM 0 HB1 ALA A 50 0.310 17.767 6.359 1.00 0.00 H new ATOM 0 HB2 ALA A 50 0.311 17.142 4.693 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -0.555 16.260 5.973 1.00 0.00 H new ATOM 719 N SER A 51 2.647 16.149 8.236 1.00 0.00 N ATOM 720 CA SER A 51 2.769 15.823 9.664 1.00 0.00 C ATOM 721 C SER A 51 1.969 16.808 10.524 1.00 0.00 C ATOM 722 O SER A 51 1.059 16.404 11.249 1.00 0.00 O ATOM 723 CB SER A 51 4.252 15.816 10.048 1.00 0.00 C ATOM 724 OG SER A 51 4.400 15.463 11.417 1.00 0.00 O ATOM 0 H SER A 51 3.383 16.750 7.864 1.00 0.00 H new ATOM 0 HA SER A 51 2.351 14.833 9.848 1.00 0.00 H new ATOM 0 HB2 SER A 51 4.795 15.108 9.421 1.00 0.00 H new ATOM 0 HB3 SER A 51 4.687 16.799 9.869 1.00 0.00 H new ATOM 0 HG SER A 51 5.351 15.459 11.653 1.00 0.00 H new ATOM 730 N ALA A 52 2.314 18.094 10.457 1.00 0.00 N ATOM 731 CA ALA A 52 1.640 19.113 11.278 1.00 0.00 C ATOM 732 C ALA A 52 1.858 18.856 12.772 1.00 0.00 C ATOM 733 O ALA A 52 2.993 19.068 13.252 1.00 0.00 O ATOM 734 CB ALA A 52 0.156 19.227 10.910 1.00 0.00 C ATOM 735 OXT ALA A 52 0.905 18.447 13.472 1.00 0.00 O ATOM 0 H ALA A 52 3.049 18.458 9.850 1.00 0.00 H new ATOM 0 HA ALA A 52 2.093 20.080 11.059 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -0.316 19.987 11.533 1.00 0.00 H new ATOM 0 HB2 ALA A 52 0.062 19.507 9.861 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -0.334 18.268 11.075 1.00 0.00 H new TER 741 ALA A 52