USER MOD reduce.3.24.130724 H: found=0, std=0, add=476, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 472 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 16 TYR OH : rot -159:sc= 0.746 USER MOD Set 1.2: A 19 THR OG1 : rot 180:sc= 0.0595 USER MOD Set 1.3: A 23 GLN : amide:sc= 0.654 K(o=1.5,f=-1.7) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.0888 USER MOD Single : A 25 SER OG : rot 29:sc= 0.0126 USER MOD Single : A 31 LYS NZ :NH3+ 167:sc= -0.545 (180deg=-0.971) USER MOD Single : A 37 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.0276 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0.344 USER MOD Single : A 50 CYS SG : rot 180:sc= 0 USER MOD Single : A 51 CYS SG : rot 35:sc= 0.0136 USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc= -0.316 K(o=-0.32,f=-1.2!) USER MOD Single : A 58 HIS : no HE2:sc= -0.287 K(o=-0.29,f=-1.5) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.006 8.771 -16.233 1.00 0.00 N ATOM 2 CA GLY A 1 7.634 8.708 -16.707 1.00 0.00 C ATOM 3 C GLY A 1 6.936 7.445 -16.198 1.00 0.00 C ATOM 4 O GLY A 1 7.437 6.337 -16.384 1.00 0.00 O ATOM 0 H1 GLY A 1 9.458 9.636 -16.592 1.00 0.00 H new ATOM 0 H2 GLY A 1 9.014 8.782 -15.193 1.00 0.00 H new ATOM 0 H3 GLY A 1 9.530 7.940 -16.575 1.00 0.00 H new ATOM 0 HA2 GLY A 1 7.088 9.590 -16.371 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.621 8.721 -17.797 1.00 0.00 H new ATOM 8 N SER A 2 5.790 7.654 -15.567 1.00 0.00 N ATOM 9 CA SER A 2 5.019 6.546 -15.030 1.00 0.00 C ATOM 10 C SER A 2 3.547 6.694 -15.422 1.00 0.00 C ATOM 11 O SER A 2 3.124 7.761 -15.865 1.00 0.00 O ATOM 12 CB SER A 2 5.157 6.464 -13.508 1.00 0.00 C ATOM 13 OG SER A 2 6.429 5.958 -13.114 1.00 0.00 O ATOM 0 H SER A 2 5.377 8.574 -15.416 1.00 0.00 H new ATOM 0 HA SER A 2 5.410 5.621 -15.453 1.00 0.00 H new ATOM 0 HB2 SER A 2 5.011 7.454 -13.077 1.00 0.00 H new ATOM 0 HB3 SER A 2 4.372 5.823 -13.107 1.00 0.00 H new ATOM 0 HG SER A 2 6.478 5.923 -12.136 1.00 0.00 H new ATOM 19 N SER A 3 2.808 5.609 -15.245 1.00 0.00 N ATOM 20 CA SER A 3 1.393 5.605 -15.575 1.00 0.00 C ATOM 21 C SER A 3 0.558 5.503 -14.298 1.00 0.00 C ATOM 22 O SER A 3 0.912 4.767 -13.378 1.00 0.00 O ATOM 23 CB SER A 3 1.052 4.456 -16.526 1.00 0.00 C ATOM 24 OG SER A 3 -0.153 4.699 -17.247 1.00 0.00 O ATOM 0 H SER A 3 3.163 4.726 -14.877 1.00 0.00 H new ATOM 0 HA SER A 3 1.158 6.541 -16.081 1.00 0.00 H new ATOM 0 HB2 SER A 3 1.872 4.312 -17.229 1.00 0.00 H new ATOM 0 HB3 SER A 3 0.954 3.532 -15.957 1.00 0.00 H new ATOM 0 HG SER A 3 -0.335 3.944 -17.844 1.00 0.00 H new ATOM 30 N GLY A 4 -0.535 6.251 -14.281 1.00 0.00 N ATOM 31 CA GLY A 4 -1.423 6.254 -13.132 1.00 0.00 C ATOM 32 C GLY A 4 -2.660 7.115 -13.396 1.00 0.00 C ATOM 33 O GLY A 4 -2.626 8.017 -14.232 1.00 0.00 O ATOM 0 H GLY A 4 -0.826 6.860 -15.046 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.729 5.233 -12.902 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.892 6.633 -12.259 1.00 0.00 H new ATOM 37 N SER A 5 -3.723 6.808 -12.667 1.00 0.00 N ATOM 38 CA SER A 5 -4.968 7.542 -12.812 1.00 0.00 C ATOM 39 C SER A 5 -5.515 7.922 -11.435 1.00 0.00 C ATOM 40 O SER A 5 -5.645 9.104 -11.119 1.00 0.00 O ATOM 41 CB SER A 5 -6.003 6.725 -13.587 1.00 0.00 C ATOM 42 OG SER A 5 -6.688 7.513 -14.557 1.00 0.00 O ATOM 0 H SER A 5 -3.747 6.060 -11.974 1.00 0.00 H new ATOM 0 HA SER A 5 -4.765 8.451 -13.379 1.00 0.00 H new ATOM 0 HB2 SER A 5 -5.508 5.890 -14.082 1.00 0.00 H new ATOM 0 HB3 SER A 5 -6.725 6.300 -12.890 1.00 0.00 H new ATOM 0 HG SER A 5 -7.339 6.955 -15.032 1.00 0.00 H new ATOM 48 N SER A 6 -5.821 6.898 -10.652 1.00 0.00 N ATOM 49 CA SER A 6 -6.351 7.110 -9.315 1.00 0.00 C ATOM 50 C SER A 6 -5.812 6.040 -8.363 1.00 0.00 C ATOM 51 O SER A 6 -5.403 4.965 -8.799 1.00 0.00 O ATOM 52 CB SER A 6 -7.881 7.094 -9.321 1.00 0.00 C ATOM 53 OG SER A 6 -8.400 5.784 -9.527 1.00 0.00 O ATOM 0 H SER A 6 -5.712 5.919 -10.917 1.00 0.00 H new ATOM 0 HA SER A 6 -6.026 8.091 -8.969 1.00 0.00 H new ATOM 0 HB2 SER A 6 -8.251 7.486 -8.374 1.00 0.00 H new ATOM 0 HB3 SER A 6 -8.247 7.757 -10.105 1.00 0.00 H new ATOM 0 HG SER A 6 -9.379 5.816 -9.523 1.00 0.00 H new ATOM 59 N GLY A 7 -5.830 6.372 -7.081 1.00 0.00 N ATOM 60 CA GLY A 7 -5.349 5.453 -6.063 1.00 0.00 C ATOM 61 C GLY A 7 -4.451 6.172 -5.055 1.00 0.00 C ATOM 62 O GLY A 7 -4.324 7.395 -5.094 1.00 0.00 O ATOM 0 H GLY A 7 -6.170 7.265 -6.723 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.196 5.003 -5.545 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.795 4.641 -6.534 1.00 0.00 H new ATOM 66 N GLU A 8 -3.852 5.383 -4.176 1.00 0.00 N ATOM 67 CA GLU A 8 -2.969 5.929 -3.159 1.00 0.00 C ATOM 68 C GLU A 8 -1.583 5.290 -3.260 1.00 0.00 C ATOM 69 O GLU A 8 -1.438 4.082 -3.081 1.00 0.00 O ATOM 70 CB GLU A 8 -3.560 5.739 -1.760 1.00 0.00 C ATOM 71 CG GLU A 8 -4.848 6.549 -1.594 1.00 0.00 C ATOM 72 CD GLU A 8 -6.081 5.656 -1.748 1.00 0.00 C ATOM 73 OE1 GLU A 8 -6.396 4.951 -0.765 1.00 0.00 O ATOM 74 OE2 GLU A 8 -6.680 5.699 -2.844 1.00 0.00 O ATOM 0 H GLU A 8 -3.961 4.369 -4.147 1.00 0.00 H new ATOM 0 HA GLU A 8 -2.867 7.000 -3.332 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -3.766 4.682 -1.589 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.833 6.048 -1.009 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -4.859 7.024 -0.613 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -4.878 7.347 -2.335 1.00 0.00 H new ATOM 81 N GLU A 9 -0.599 6.130 -3.546 1.00 0.00 N ATOM 82 CA GLU A 9 0.771 5.662 -3.673 1.00 0.00 C ATOM 83 C GLU A 9 1.377 5.412 -2.290 1.00 0.00 C ATOM 84 O GLU A 9 1.667 6.355 -1.556 1.00 0.00 O ATOM 85 CB GLU A 9 1.618 6.656 -4.471 1.00 0.00 C ATOM 86 CG GLU A 9 2.065 6.049 -5.802 1.00 0.00 C ATOM 87 CD GLU A 9 1.777 7.003 -6.963 1.00 0.00 C ATOM 88 OE1 GLU A 9 0.649 6.922 -7.497 1.00 0.00 O ATOM 89 OE2 GLU A 9 2.690 7.791 -7.291 1.00 0.00 O ATOM 0 H GLU A 9 -0.723 7.132 -3.693 1.00 0.00 H new ATOM 0 HA GLU A 9 0.763 4.720 -4.221 1.00 0.00 H new ATOM 0 HB2 GLU A 9 1.043 7.563 -4.656 1.00 0.00 H new ATOM 0 HB3 GLU A 9 2.492 6.946 -3.887 1.00 0.00 H new ATOM 0 HG2 GLU A 9 3.132 5.827 -5.765 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.548 5.104 -5.967 1.00 0.00 H new ATOM 96 N PHE A 10 1.549 4.136 -1.977 1.00 0.00 N ATOM 97 CA PHE A 10 2.115 3.750 -0.696 1.00 0.00 C ATOM 98 C PHE A 10 3.498 3.121 -0.874 1.00 0.00 C ATOM 99 O PHE A 10 3.854 2.697 -1.973 1.00 0.00 O ATOM 100 CB PHE A 10 1.171 2.712 -0.084 1.00 0.00 C ATOM 101 CG PHE A 10 0.083 3.311 0.809 1.00 0.00 C ATOM 102 CD1 PHE A 10 -1.014 3.890 0.251 1.00 0.00 C ATOM 103 CD2 PHE A 10 0.212 3.264 2.162 1.00 0.00 C ATOM 104 CE1 PHE A 10 -2.023 4.445 1.081 1.00 0.00 C ATOM 105 CE2 PHE A 10 -0.797 3.819 2.992 1.00 0.00 C ATOM 106 CZ PHE A 10 -1.894 4.398 2.434 1.00 0.00 C ATOM 0 H PHE A 10 1.306 3.357 -2.588 1.00 0.00 H new ATOM 0 HA PHE A 10 2.224 4.627 -0.059 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.697 2.148 -0.888 1.00 0.00 H new ATOM 0 HB3 PHE A 10 1.757 2.003 0.501 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -1.117 3.927 -0.823 1.00 0.00 H new ATOM 0 HD2 PHE A 10 1.083 2.804 2.605 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -2.894 4.905 0.638 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -0.694 3.782 4.066 1.00 0.00 H new ATOM 0 HZ PHE A 10 -2.662 4.820 3.065 1.00 0.00 H new ATOM 116 N VAL A 11 4.240 3.080 0.223 1.00 0.00 N ATOM 117 CA VAL A 11 5.576 2.510 0.201 1.00 0.00 C ATOM 118 C VAL A 11 5.658 1.373 1.222 1.00 0.00 C ATOM 119 O VAL A 11 5.141 1.492 2.332 1.00 0.00 O ATOM 120 CB VAL A 11 6.617 3.605 0.442 1.00 0.00 C ATOM 121 CG1 VAL A 11 7.874 3.032 1.100 1.00 0.00 C ATOM 122 CG2 VAL A 11 6.961 4.331 -0.860 1.00 0.00 C ATOM 0 H VAL A 11 3.941 3.432 1.132 1.00 0.00 H new ATOM 0 HA VAL A 11 5.793 2.084 -0.779 1.00 0.00 H new ATOM 0 HB VAL A 11 6.184 4.334 1.127 1.00 0.00 H new ATOM 0 HG11 VAL A 11 8.598 3.831 1.260 1.00 0.00 H new ATOM 0 HG12 VAL A 11 7.611 2.583 2.058 1.00 0.00 H new ATOM 0 HG13 VAL A 11 8.310 2.272 0.451 1.00 0.00 H new ATOM 0 HG21 VAL A 11 7.703 5.104 -0.660 1.00 0.00 H new ATOM 0 HG22 VAL A 11 7.365 3.618 -1.579 1.00 0.00 H new ATOM 0 HG23 VAL A 11 6.061 4.789 -1.270 1.00 0.00 H new ATOM 132 N ALA A 12 6.311 0.296 0.810 1.00 0.00 N ATOM 133 CA ALA A 12 6.467 -0.861 1.675 1.00 0.00 C ATOM 134 C ALA A 12 7.445 -0.523 2.801 1.00 0.00 C ATOM 135 O ALA A 12 8.612 -0.226 2.547 1.00 0.00 O ATOM 136 CB ALA A 12 6.926 -2.061 0.844 1.00 0.00 C ATOM 0 H ALA A 12 6.738 0.200 -0.111 1.00 0.00 H new ATOM 0 HA ALA A 12 5.515 -1.128 2.135 1.00 0.00 H new ATOM 0 HB1 ALA A 12 7.043 -2.929 1.493 1.00 0.00 H new ATOM 0 HB2 ALA A 12 6.182 -2.278 0.077 1.00 0.00 H new ATOM 0 HB3 ALA A 12 7.880 -1.831 0.369 1.00 0.00 H new ATOM 142 N ILE A 13 6.934 -0.578 4.022 1.00 0.00 N ATOM 143 CA ILE A 13 7.748 -0.281 5.188 1.00 0.00 C ATOM 144 C ILE A 13 8.815 -1.366 5.350 1.00 0.00 C ATOM 145 O ILE A 13 9.771 -1.194 6.105 1.00 0.00 O ATOM 146 CB ILE A 13 6.866 -0.097 6.425 1.00 0.00 C ATOM 147 CG1 ILE A 13 5.952 -1.306 6.632 1.00 0.00 C ATOM 148 CG2 ILE A 13 6.077 1.211 6.345 1.00 0.00 C ATOM 149 CD1 ILE A 13 5.786 -1.619 8.120 1.00 0.00 C ATOM 0 H ILE A 13 5.966 -0.824 4.229 1.00 0.00 H new ATOM 0 HA ILE A 13 8.272 0.665 5.055 1.00 0.00 H new ATOM 0 HB ILE A 13 7.513 -0.030 7.299 1.00 0.00 H new ATOM 0 HG12 ILE A 13 4.977 -1.109 6.187 1.00 0.00 H new ATOM 0 HG13 ILE A 13 6.368 -2.173 6.118 1.00 0.00 H new ATOM 0 HG21 ILE A 13 5.458 1.318 7.236 1.00 0.00 H new ATOM 0 HG22 ILE A 13 6.770 2.050 6.281 1.00 0.00 H new ATOM 0 HG23 ILE A 13 5.440 1.198 5.460 1.00 0.00 H new ATOM 0 HD11 ILE A 13 5.132 -2.483 8.239 1.00 0.00 H new ATOM 0 HD12 ILE A 13 6.760 -1.839 8.556 1.00 0.00 H new ATOM 0 HD13 ILE A 13 5.348 -0.759 8.626 1.00 0.00 H new ATOM 161 N ALA A 14 8.615 -2.460 4.630 1.00 0.00 N ATOM 162 CA ALA A 14 9.547 -3.573 4.684 1.00 0.00 C ATOM 163 C ALA A 14 9.269 -4.523 3.517 1.00 0.00 C ATOM 164 O ALA A 14 8.120 -4.693 3.111 1.00 0.00 O ATOM 165 CB ALA A 14 9.434 -4.269 6.042 1.00 0.00 C ATOM 0 H ALA A 14 7.821 -2.599 4.006 1.00 0.00 H new ATOM 0 HA ALA A 14 10.573 -3.219 4.584 1.00 0.00 H new ATOM 0 HB1 ALA A 14 10.133 -5.104 6.082 1.00 0.00 H new ATOM 0 HB2 ALA A 14 9.670 -3.560 6.835 1.00 0.00 H new ATOM 0 HB3 ALA A 14 8.418 -4.640 6.177 1.00 0.00 H new ATOM 171 N ASP A 15 10.339 -5.118 3.012 1.00 0.00 N ATOM 172 CA ASP A 15 10.225 -6.046 1.900 1.00 0.00 C ATOM 173 C ASP A 15 9.417 -7.268 2.342 1.00 0.00 C ATOM 174 O ASP A 15 9.622 -7.788 3.438 1.00 0.00 O ATOM 175 CB ASP A 15 11.602 -6.530 1.443 1.00 0.00 C ATOM 176 CG ASP A 15 12.716 -5.484 1.526 1.00 0.00 C ATOM 177 OD1 ASP A 15 12.375 -4.313 1.798 1.00 0.00 O ATOM 178 OD2 ASP A 15 13.883 -5.880 1.316 1.00 0.00 O ATOM 0 H ASP A 15 11.290 -4.975 3.353 1.00 0.00 H new ATOM 0 HA ASP A 15 9.734 -5.527 1.077 1.00 0.00 H new ATOM 0 HB2 ASP A 15 11.887 -7.391 2.048 1.00 0.00 H new ATOM 0 HB3 ASP A 15 11.525 -6.876 0.412 1.00 0.00 H new ATOM 183 N TYR A 16 8.516 -7.690 1.468 1.00 0.00 N ATOM 184 CA TYR A 16 7.677 -8.841 1.755 1.00 0.00 C ATOM 185 C TYR A 16 7.804 -9.900 0.658 1.00 0.00 C ATOM 186 O TYR A 16 8.205 -9.592 -0.463 1.00 0.00 O ATOM 187 CB TYR A 16 6.239 -8.319 1.778 1.00 0.00 C ATOM 188 CG TYR A 16 5.182 -9.413 1.939 1.00 0.00 C ATOM 189 CD1 TYR A 16 5.238 -10.274 3.016 1.00 0.00 C ATOM 190 CD2 TYR A 16 4.172 -9.539 1.007 1.00 0.00 C ATOM 191 CE1 TYR A 16 4.243 -11.304 3.167 1.00 0.00 C ATOM 192 CE2 TYR A 16 3.177 -10.569 1.158 1.00 0.00 C ATOM 193 CZ TYR A 16 3.262 -11.401 2.231 1.00 0.00 C ATOM 194 OH TYR A 16 2.322 -12.374 2.373 1.00 0.00 O ATOM 0 H TYR A 16 8.348 -7.256 0.560 1.00 0.00 H new ATOM 0 HA TYR A 16 7.970 -9.303 2.698 1.00 0.00 H new ATOM 0 HB2 TYR A 16 6.136 -7.605 2.595 1.00 0.00 H new ATOM 0 HB3 TYR A 16 6.046 -7.775 0.853 1.00 0.00 H new ATOM 0 HD1 TYR A 16 6.028 -10.175 3.746 1.00 0.00 H new ATOM 0 HD2 TYR A 16 4.128 -8.865 0.164 1.00 0.00 H new ATOM 0 HE1 TYR A 16 4.275 -11.984 4.005 1.00 0.00 H new ATOM 0 HE2 TYR A 16 2.381 -10.678 0.436 1.00 0.00 H new ATOM 0 HH TYR A 16 1.900 -12.550 1.506 1.00 0.00 H new ATOM 204 N ALA A 17 7.455 -11.126 1.020 1.00 0.00 N ATOM 205 CA ALA A 17 7.526 -12.232 0.080 1.00 0.00 C ATOM 206 C ALA A 17 6.160 -12.917 0.002 1.00 0.00 C ATOM 207 O ALA A 17 5.712 -13.529 0.971 1.00 0.00 O ATOM 208 CB ALA A 17 8.637 -13.193 0.506 1.00 0.00 C ATOM 0 H ALA A 17 7.122 -11.378 1.951 1.00 0.00 H new ATOM 0 HA ALA A 17 7.772 -11.872 -0.919 1.00 0.00 H new ATOM 0 HB1 ALA A 17 8.690 -14.023 -0.199 1.00 0.00 H new ATOM 0 HB2 ALA A 17 9.590 -12.665 0.518 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.423 -13.577 1.503 1.00 0.00 H new ATOM 214 N ALA A 18 5.535 -12.790 -1.160 1.00 0.00 N ATOM 215 CA ALA A 18 4.230 -13.390 -1.377 1.00 0.00 C ATOM 216 C ALA A 18 4.301 -14.885 -1.061 1.00 0.00 C ATOM 217 O ALA A 18 4.992 -15.636 -1.748 1.00 0.00 O ATOM 218 CB ALA A 18 3.775 -13.118 -2.812 1.00 0.00 C ATOM 0 H ALA A 18 5.909 -12.280 -1.961 1.00 0.00 H new ATOM 0 HA ALA A 18 3.489 -12.948 -0.711 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.796 -13.568 -2.975 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.712 -12.042 -2.976 1.00 0.00 H new ATOM 0 HB3 ALA A 18 4.493 -13.549 -3.509 1.00 0.00 H new ATOM 224 N THR A 19 3.576 -15.273 -0.022 1.00 0.00 N ATOM 225 CA THR A 19 3.549 -16.665 0.393 1.00 0.00 C ATOM 226 C THR A 19 2.254 -17.335 -0.072 1.00 0.00 C ATOM 227 O THR A 19 1.994 -18.490 0.261 1.00 0.00 O ATOM 228 CB THR A 19 3.745 -16.711 1.910 1.00 0.00 C ATOM 229 OG1 THR A 19 2.856 -15.713 2.405 1.00 0.00 O ATOM 230 CG2 THR A 19 5.130 -16.220 2.336 1.00 0.00 C ATOM 0 H THR A 19 3.003 -14.648 0.545 1.00 0.00 H new ATOM 0 HA THR A 19 4.357 -17.231 -0.071 1.00 0.00 H new ATOM 0 HB THR A 19 3.596 -17.731 2.265 1.00 0.00 H new ATOM 0 HG1 THR A 19 2.917 -15.676 3.382 1.00 0.00 H new ATOM 0 HG21 THR A 19 5.217 -16.273 3.421 1.00 0.00 H new ATOM 0 HG22 THR A 19 5.895 -16.848 1.880 1.00 0.00 H new ATOM 0 HG23 THR A 19 5.266 -15.188 2.011 1.00 0.00 H new ATOM 238 N ASP A 20 1.476 -16.580 -0.835 1.00 0.00 N ATOM 239 CA ASP A 20 0.215 -17.086 -1.349 1.00 0.00 C ATOM 240 C ASP A 20 0.168 -16.879 -2.864 1.00 0.00 C ATOM 241 O ASP A 20 1.101 -16.332 -3.449 1.00 0.00 O ATOM 242 CB ASP A 20 -0.970 -16.341 -0.732 1.00 0.00 C ATOM 243 CG ASP A 20 -2.214 -17.196 -0.484 1.00 0.00 C ATOM 244 OD1 ASP A 20 -2.028 -18.356 -0.057 1.00 0.00 O ATOM 245 OD2 ASP A 20 -3.322 -16.671 -0.727 1.00 0.00 O ATOM 0 H ASP A 20 1.695 -15.622 -1.109 1.00 0.00 H new ATOM 0 HA ASP A 20 0.147 -18.144 -1.095 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -0.652 -15.905 0.215 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -1.241 -15.514 -1.388 1.00 0.00 H new ATOM 250 N GLU A 21 -0.930 -17.327 -3.456 1.00 0.00 N ATOM 251 CA GLU A 21 -1.112 -17.197 -4.892 1.00 0.00 C ATOM 252 C GLU A 21 -2.032 -16.016 -5.206 1.00 0.00 C ATOM 253 O GLU A 21 -2.398 -15.799 -6.360 1.00 0.00 O ATOM 254 CB GLU A 21 -1.657 -18.493 -5.495 1.00 0.00 C ATOM 255 CG GLU A 21 -3.050 -18.809 -4.945 1.00 0.00 C ATOM 256 CD GLU A 21 -3.093 -20.212 -4.335 1.00 0.00 C ATOM 257 OE1 GLU A 21 -3.383 -21.156 -5.102 1.00 0.00 O ATOM 258 OE2 GLU A 21 -2.835 -20.309 -3.116 1.00 0.00 O ATOM 0 H GLU A 21 -1.702 -17.780 -2.967 1.00 0.00 H new ATOM 0 HA GLU A 21 -0.140 -17.005 -5.346 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -1.702 -18.403 -6.580 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -0.978 -19.316 -5.272 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -3.323 -18.072 -4.190 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -3.787 -18.734 -5.745 1.00 0.00 H new ATOM 265 N THR A 22 -2.380 -15.283 -4.159 1.00 0.00 N ATOM 266 CA THR A 22 -3.251 -14.129 -4.308 1.00 0.00 C ATOM 267 C THR A 22 -2.691 -12.934 -3.534 1.00 0.00 C ATOM 268 O THR A 22 -3.412 -12.288 -2.776 1.00 0.00 O ATOM 269 CB THR A 22 -4.656 -14.537 -3.863 1.00 0.00 C ATOM 270 OG1 THR A 22 -4.474 -15.020 -2.535 1.00 0.00 O ATOM 271 CG2 THR A 22 -5.185 -15.751 -4.631 1.00 0.00 C ATOM 0 H THR A 22 -2.074 -15.466 -3.203 1.00 0.00 H new ATOM 0 HA THR A 22 -3.305 -13.806 -5.348 1.00 0.00 H new ATOM 0 HB THR A 22 -5.337 -13.697 -3.998 1.00 0.00 H new ATOM 0 HG1 THR A 22 -5.337 -15.305 -2.169 1.00 0.00 H new ATOM 0 HG21 THR A 22 -6.185 -15.998 -4.276 1.00 0.00 H new ATOM 0 HG22 THR A 22 -5.225 -15.519 -5.695 1.00 0.00 H new ATOM 0 HG23 THR A 22 -4.522 -16.601 -4.469 1.00 0.00 H new ATOM 279 N GLN A 23 -1.409 -12.677 -3.751 1.00 0.00 N ATOM 280 CA GLN A 23 -0.744 -11.571 -3.083 1.00 0.00 C ATOM 281 C GLN A 23 0.298 -10.942 -4.009 1.00 0.00 C ATOM 282 O GLN A 23 0.642 -11.513 -5.043 1.00 0.00 O ATOM 283 CB GLN A 23 -0.107 -12.028 -1.770 1.00 0.00 C ATOM 284 CG GLN A 23 -1.174 -12.473 -0.768 1.00 0.00 C ATOM 285 CD GLN A 23 -0.537 -13.147 0.449 1.00 0.00 C ATOM 286 OE1 GLN A 23 0.624 -13.522 0.446 1.00 0.00 O ATOM 287 NE2 GLN A 23 -1.359 -13.280 1.486 1.00 0.00 N ATOM 0 H GLN A 23 -0.813 -13.216 -4.380 1.00 0.00 H new ATOM 0 HA GLN A 23 -1.491 -10.814 -2.842 1.00 0.00 H new ATOM 0 HB2 GLN A 23 0.581 -12.851 -1.963 1.00 0.00 H new ATOM 0 HB3 GLN A 23 0.480 -11.214 -1.344 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -1.758 -11.611 -0.446 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -1.865 -13.164 -1.250 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -2.320 -12.944 1.422 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -1.029 -13.718 2.346 1.00 0.00 H new ATOM 296 N LEU A 24 0.773 -9.772 -3.605 1.00 0.00 N ATOM 297 CA LEU A 24 1.769 -9.059 -4.386 1.00 0.00 C ATOM 298 C LEU A 24 3.074 -8.981 -3.590 1.00 0.00 C ATOM 299 O LEU A 24 3.053 -8.852 -2.367 1.00 0.00 O ATOM 300 CB LEU A 24 1.232 -7.694 -4.821 1.00 0.00 C ATOM 301 CG LEU A 24 0.222 -7.706 -5.970 1.00 0.00 C ATOM 302 CD1 LEU A 24 -0.038 -6.289 -6.486 1.00 0.00 C ATOM 303 CD2 LEU A 24 0.672 -8.650 -7.087 1.00 0.00 C ATOM 0 H LEU A 24 0.486 -9.301 -2.747 1.00 0.00 H new ATOM 0 HA LEU A 24 1.988 -9.598 -5.308 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.766 -7.218 -3.959 1.00 0.00 H new ATOM 0 HB3 LEU A 24 2.077 -7.069 -5.112 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.725 -8.088 -5.588 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.759 -6.326 -7.302 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -0.435 -5.675 -5.678 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.895 -5.856 -6.846 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -0.064 -8.639 -7.891 1.00 0.00 H new ATOM 0 HD22 LEU A 24 1.637 -8.322 -7.474 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.764 -9.662 -6.693 1.00 0.00 H new ATOM 315 N SER A 25 4.179 -9.064 -4.317 1.00 0.00 N ATOM 316 CA SER A 25 5.490 -9.005 -3.695 1.00 0.00 C ATOM 317 C SER A 25 6.204 -7.714 -4.100 1.00 0.00 C ATOM 318 O SER A 25 6.292 -7.395 -5.285 1.00 0.00 O ATOM 319 CB SER A 25 6.336 -10.221 -4.075 1.00 0.00 C ATOM 320 OG SER A 25 6.311 -10.471 -5.478 1.00 0.00 O ATOM 0 H SER A 25 4.193 -9.172 -5.331 1.00 0.00 H new ATOM 0 HA SER A 25 5.355 -9.014 -2.613 1.00 0.00 H new ATOM 0 HB2 SER A 25 7.365 -10.061 -3.753 1.00 0.00 H new ATOM 0 HB3 SER A 25 5.968 -11.099 -3.544 1.00 0.00 H new ATOM 0 HG SER A 25 6.165 -9.629 -5.958 1.00 0.00 H new ATOM 326 N PHE A 26 6.696 -7.006 -3.094 1.00 0.00 N ATOM 327 CA PHE A 26 7.400 -5.757 -3.331 1.00 0.00 C ATOM 328 C PHE A 26 8.621 -5.633 -2.418 1.00 0.00 C ATOM 329 O PHE A 26 8.890 -6.523 -1.612 1.00 0.00 O ATOM 330 CB PHE A 26 6.422 -4.625 -3.012 1.00 0.00 C ATOM 331 CG PHE A 26 5.476 -4.929 -1.848 1.00 0.00 C ATOM 332 CD1 PHE A 26 5.915 -4.809 -0.567 1.00 0.00 C ATOM 333 CD2 PHE A 26 4.197 -5.319 -2.096 1.00 0.00 C ATOM 334 CE1 PHE A 26 5.037 -5.092 0.513 1.00 0.00 C ATOM 335 CE2 PHE A 26 3.319 -5.602 -1.016 1.00 0.00 C ATOM 336 CZ PHE A 26 3.758 -5.482 0.266 1.00 0.00 C ATOM 0 H PHE A 26 6.621 -7.274 -2.113 1.00 0.00 H new ATOM 0 HA PHE A 26 7.747 -5.716 -4.363 1.00 0.00 H new ATOM 0 HB2 PHE A 26 6.989 -3.723 -2.780 1.00 0.00 H new ATOM 0 HB3 PHE A 26 5.830 -4.409 -3.901 1.00 0.00 H new ATOM 0 HD1 PHE A 26 6.931 -4.499 -0.371 1.00 0.00 H new ATOM 0 HD2 PHE A 26 3.849 -5.414 -3.114 1.00 0.00 H new ATOM 0 HE1 PHE A 26 5.385 -4.997 1.531 1.00 0.00 H new ATOM 0 HE2 PHE A 26 2.303 -5.912 -1.212 1.00 0.00 H new ATOM 0 HZ PHE A 26 3.091 -5.696 1.088 1.00 0.00 H new ATOM 346 N LEU A 27 9.326 -4.523 -2.573 1.00 0.00 N ATOM 347 CA LEU A 27 10.512 -4.271 -1.772 1.00 0.00 C ATOM 348 C LEU A 27 10.358 -2.932 -1.047 1.00 0.00 C ATOM 349 O LEU A 27 9.772 -1.994 -1.586 1.00 0.00 O ATOM 350 CB LEU A 27 11.771 -4.361 -2.636 1.00 0.00 C ATOM 351 CG LEU A 27 12.803 -3.249 -2.437 1.00 0.00 C ATOM 352 CD1 LEU A 27 13.541 -3.417 -1.107 1.00 0.00 C ATOM 353 CD2 LEU A 27 13.767 -3.176 -3.622 1.00 0.00 C ATOM 0 H LEU A 27 9.099 -3.787 -3.242 1.00 0.00 H new ATOM 0 HA LEU A 27 10.624 -5.038 -1.006 1.00 0.00 H new ATOM 0 HB2 LEU A 27 12.255 -5.318 -2.439 1.00 0.00 H new ATOM 0 HB3 LEU A 27 11.469 -4.366 -3.683 1.00 0.00 H new ATOM 0 HG LEU A 27 12.274 -2.297 -2.394 1.00 0.00 H new ATOM 0 HD11 LEU A 27 14.269 -2.614 -0.991 1.00 0.00 H new ATOM 0 HD12 LEU A 27 12.825 -3.380 -0.286 1.00 0.00 H new ATOM 0 HD13 LEU A 27 14.056 -4.378 -1.096 1.00 0.00 H new ATOM 0 HD21 LEU A 27 14.490 -2.377 -3.454 1.00 0.00 H new ATOM 0 HD22 LEU A 27 14.292 -4.126 -3.723 1.00 0.00 H new ATOM 0 HD23 LEU A 27 13.207 -2.973 -4.535 1.00 0.00 H new ATOM 365 N ARG A 28 10.894 -2.886 0.163 1.00 0.00 N ATOM 366 CA ARG A 28 10.824 -1.677 0.967 1.00 0.00 C ATOM 367 C ARG A 28 11.134 -0.449 0.108 1.00 0.00 C ATOM 368 O ARG A 28 12.259 -0.283 -0.361 1.00 0.00 O ATOM 369 CB ARG A 28 11.810 -1.735 2.136 1.00 0.00 C ATOM 370 CG ARG A 28 11.839 -0.407 2.895 1.00 0.00 C ATOM 371 CD ARG A 28 12.963 -0.392 3.932 1.00 0.00 C ATOM 372 NE ARG A 28 13.818 0.800 3.737 1.00 0.00 N ATOM 373 CZ ARG A 28 15.073 0.908 4.193 1.00 0.00 C ATOM 374 NH1 ARG A 28 15.627 -0.104 4.875 1.00 0.00 N ATOM 375 NH2 ARG A 28 15.773 2.028 3.969 1.00 0.00 N ATOM 0 H ARG A 28 11.379 -3.666 0.607 1.00 0.00 H new ATOM 0 HA ARG A 28 9.812 -1.601 1.364 1.00 0.00 H new ATOM 0 HB2 ARG A 28 11.528 -2.540 2.815 1.00 0.00 H new ATOM 0 HB3 ARG A 28 12.808 -1.967 1.764 1.00 0.00 H new ATOM 0 HG2 ARG A 28 11.977 0.415 2.192 1.00 0.00 H new ATOM 0 HG3 ARG A 28 10.881 -0.246 3.390 1.00 0.00 H new ATOM 0 HD2 ARG A 28 12.541 -0.386 4.937 1.00 0.00 H new ATOM 0 HD3 ARG A 28 13.563 -1.298 3.843 1.00 0.00 H new ATOM 0 HE ARG A 28 13.427 1.589 3.223 1.00 0.00 H new ATOM 0 HH11 ARG A 28 15.093 -0.956 5.047 1.00 0.00 H new ATOM 0 HH12 ARG A 28 16.583 -0.022 5.222 1.00 0.00 H new ATOM 0 HH21 ARG A 28 15.350 2.799 3.451 1.00 0.00 H new ATOM 0 HH22 ARG A 28 16.729 2.110 4.316 1.00 0.00 H new ATOM 389 N GLY A 29 10.115 0.379 -0.073 1.00 0.00 N ATOM 390 CA GLY A 29 10.265 1.586 -0.867 1.00 0.00 C ATOM 391 C GLY A 29 9.391 1.528 -2.122 1.00 0.00 C ATOM 392 O GLY A 29 8.952 2.561 -2.625 1.00 0.00 O ATOM 0 H GLY A 29 9.183 0.237 0.317 1.00 0.00 H new ATOM 0 HA2 GLY A 29 9.992 2.455 -0.269 1.00 0.00 H new ATOM 0 HA3 GLY A 29 11.310 1.711 -1.152 1.00 0.00 H new ATOM 396 N GLU A 30 9.165 0.310 -2.591 1.00 0.00 N ATOM 397 CA GLU A 30 8.352 0.104 -3.777 1.00 0.00 C ATOM 398 C GLU A 30 7.035 0.874 -3.658 1.00 0.00 C ATOM 399 O GLU A 30 6.346 0.779 -2.644 1.00 0.00 O ATOM 400 CB GLU A 30 8.097 -1.385 -4.016 1.00 0.00 C ATOM 401 CG GLU A 30 9.120 -1.968 -4.993 1.00 0.00 C ATOM 402 CD GLU A 30 8.450 -2.919 -5.986 1.00 0.00 C ATOM 403 OE1 GLU A 30 7.755 -3.842 -5.507 1.00 0.00 O ATOM 404 OE2 GLU A 30 8.647 -2.703 -7.201 1.00 0.00 O ATOM 0 H GLU A 30 9.531 -0.544 -2.171 1.00 0.00 H new ATOM 0 HA GLU A 30 8.898 0.488 -4.639 1.00 0.00 H new ATOM 0 HB2 GLU A 30 8.146 -1.922 -3.069 1.00 0.00 H new ATOM 0 HB3 GLU A 30 7.091 -1.526 -4.411 1.00 0.00 H new ATOM 0 HG2 GLU A 30 9.613 -1.160 -5.534 1.00 0.00 H new ATOM 0 HG3 GLU A 30 9.894 -2.500 -4.440 1.00 0.00 H new ATOM 411 N LYS A 31 6.725 1.619 -4.709 1.00 0.00 N ATOM 412 CA LYS A 31 5.502 2.404 -4.735 1.00 0.00 C ATOM 413 C LYS A 31 4.313 1.480 -5.003 1.00 0.00 C ATOM 414 O LYS A 31 4.078 1.078 -6.141 1.00 0.00 O ATOM 415 CB LYS A 31 5.626 3.554 -5.737 1.00 0.00 C ATOM 416 CG LYS A 31 6.920 4.338 -5.516 1.00 0.00 C ATOM 417 CD LYS A 31 6.669 5.579 -4.657 1.00 0.00 C ATOM 418 CE LYS A 31 7.806 5.792 -3.654 1.00 0.00 C ATOM 419 NZ LYS A 31 7.417 6.792 -2.635 1.00 0.00 N ATOM 0 H LYS A 31 7.299 1.696 -5.549 1.00 0.00 H new ATOM 0 HA LYS A 31 5.329 2.873 -3.766 1.00 0.00 H new ATOM 0 HB2 LYS A 31 5.605 3.159 -6.753 1.00 0.00 H new ATOM 0 HB3 LYS A 31 4.771 4.222 -5.637 1.00 0.00 H new ATOM 0 HG2 LYS A 31 7.658 3.699 -5.031 1.00 0.00 H new ATOM 0 HG3 LYS A 31 7.338 4.635 -6.478 1.00 0.00 H new ATOM 0 HD2 LYS A 31 6.575 6.456 -5.298 1.00 0.00 H new ATOM 0 HD3 LYS A 31 5.724 5.471 -4.124 1.00 0.00 H new ATOM 0 HE2 LYS A 31 8.053 4.847 -3.169 1.00 0.00 H new ATOM 0 HE3 LYS A 31 8.702 6.126 -4.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 8.095 6.766 -1.847 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 7.417 7.741 -3.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 6.465 6.573 -2.279 1.00 0.00 H new ATOM 433 N ILE A 32 3.594 1.170 -3.934 1.00 0.00 N ATOM 434 CA ILE A 32 2.434 0.300 -4.039 1.00 0.00 C ATOM 435 C ILE A 32 1.178 1.153 -4.227 1.00 0.00 C ATOM 436 O ILE A 32 1.039 2.206 -3.606 1.00 0.00 O ATOM 437 CB ILE A 32 2.362 -0.644 -2.838 1.00 0.00 C ATOM 438 CG1 ILE A 32 3.750 -1.173 -2.472 1.00 0.00 C ATOM 439 CG2 ILE A 32 1.365 -1.777 -3.090 1.00 0.00 C ATOM 440 CD1 ILE A 32 4.225 -2.216 -3.485 1.00 0.00 C ATOM 0 H ILE A 32 3.792 1.505 -2.991 1.00 0.00 H new ATOM 0 HA ILE A 32 2.518 -0.343 -4.915 1.00 0.00 H new ATOM 0 HB ILE A 32 1.997 -0.078 -1.981 1.00 0.00 H new ATOM 0 HG12 ILE A 32 4.460 -0.347 -2.436 1.00 0.00 H new ATOM 0 HG13 ILE A 32 3.724 -1.614 -1.476 1.00 0.00 H new ATOM 0 HG21 ILE A 32 1.333 -2.434 -2.221 1.00 0.00 H new ATOM 0 HG22 ILE A 32 0.374 -1.358 -3.264 1.00 0.00 H new ATOM 0 HG23 ILE A 32 1.676 -2.348 -3.965 1.00 0.00 H new ATOM 0 HD11 ILE A 32 5.214 -2.575 -3.201 1.00 0.00 H new ATOM 0 HD12 ILE A 32 3.526 -3.052 -3.501 1.00 0.00 H new ATOM 0 HD13 ILE A 32 4.274 -1.765 -4.476 1.00 0.00 H new ATOM 452 N LEU A 33 0.294 0.667 -5.087 1.00 0.00 N ATOM 453 CA LEU A 33 -0.946 1.372 -5.364 1.00 0.00 C ATOM 454 C LEU A 33 -2.103 0.650 -4.672 1.00 0.00 C ATOM 455 O LEU A 33 -2.346 -0.529 -4.926 1.00 0.00 O ATOM 456 CB LEU A 33 -1.140 1.540 -6.872 1.00 0.00 C ATOM 457 CG LEU A 33 -1.394 2.968 -7.360 1.00 0.00 C ATOM 458 CD1 LEU A 33 -2.698 3.521 -6.782 1.00 0.00 C ATOM 459 CD2 LEU A 33 -0.201 3.874 -7.051 1.00 0.00 C ATOM 0 H LEU A 33 0.412 -0.206 -5.601 1.00 0.00 H new ATOM 0 HA LEU A 33 -0.910 2.382 -4.956 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.254 1.157 -7.377 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -1.979 0.916 -7.182 1.00 0.00 H new ATOM 0 HG LEU A 33 -1.507 2.943 -8.444 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -2.855 4.537 -7.144 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -3.531 2.891 -7.095 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -2.639 3.529 -5.694 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -0.408 4.883 -7.408 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -0.032 3.898 -5.975 1.00 0.00 H new ATOM 0 HD23 LEU A 33 0.688 3.488 -7.550 1.00 0.00 H new ATOM 471 N ILE A 34 -2.788 1.387 -3.810 1.00 0.00 N ATOM 472 CA ILE A 34 -3.914 0.832 -3.079 1.00 0.00 C ATOM 473 C ILE A 34 -5.216 1.228 -3.779 1.00 0.00 C ATOM 474 O ILE A 34 -5.647 2.377 -3.692 1.00 0.00 O ATOM 475 CB ILE A 34 -3.856 1.248 -1.608 1.00 0.00 C ATOM 476 CG1 ILE A 34 -2.482 0.945 -1.007 1.00 0.00 C ATOM 477 CG2 ILE A 34 -4.987 0.597 -0.809 1.00 0.00 C ATOM 478 CD1 ILE A 34 -2.126 -0.534 -1.168 1.00 0.00 C ATOM 0 H ILE A 34 -2.585 2.365 -3.601 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.869 -0.257 -3.080 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.002 2.327 -1.552 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.725 1.560 -1.494 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.477 1.211 0.050 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -4.923 0.909 0.233 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -5.948 0.905 -1.221 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -4.897 -0.488 -0.869 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -1.145 -0.722 -0.732 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -2.872 -1.145 -0.659 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -2.108 -0.791 -2.227 1.00 0.00 H new ATOM 490 N LEU A 35 -5.806 0.255 -4.457 1.00 0.00 N ATOM 491 CA LEU A 35 -7.050 0.488 -5.171 1.00 0.00 C ATOM 492 C LEU A 35 -8.204 0.557 -4.168 1.00 0.00 C ATOM 493 O LEU A 35 -8.792 1.618 -3.966 1.00 0.00 O ATOM 494 CB LEU A 35 -7.246 -0.566 -6.263 1.00 0.00 C ATOM 495 CG LEU A 35 -6.234 -0.540 -7.410 1.00 0.00 C ATOM 496 CD1 LEU A 35 -6.022 0.886 -7.922 1.00 0.00 C ATOM 497 CD2 LEU A 35 -4.919 -1.202 -6.995 1.00 0.00 C ATOM 0 H LEU A 35 -5.446 -0.697 -4.527 1.00 0.00 H new ATOM 0 HA LEU A 35 -7.019 1.447 -5.688 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -7.214 -1.552 -5.799 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -8.244 -0.444 -6.683 1.00 0.00 H new ATOM 0 HG LEU A 35 -6.640 -1.122 -8.238 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -5.298 0.876 -8.737 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -6.969 1.288 -8.283 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -5.648 1.512 -7.112 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -4.217 -1.170 -7.828 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -4.496 -0.669 -6.144 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -5.106 -2.239 -6.717 1.00 0.00 H new ATOM 509 N ARG A 36 -8.493 -0.588 -3.567 1.00 0.00 N ATOM 510 CA ARG A 36 -9.565 -0.671 -2.591 1.00 0.00 C ATOM 511 C ARG A 36 -9.033 -1.213 -1.263 1.00 0.00 C ATOM 512 O ARG A 36 -7.917 -1.726 -1.200 1.00 0.00 O ATOM 513 CB ARG A 36 -10.694 -1.575 -3.088 1.00 0.00 C ATOM 514 CG ARG A 36 -11.235 -1.088 -4.434 1.00 0.00 C ATOM 515 CD ARG A 36 -12.504 -0.255 -4.246 1.00 0.00 C ATOM 516 NE ARG A 36 -13.497 -0.604 -5.286 1.00 0.00 N ATOM 517 CZ ARG A 36 -14.733 -0.089 -5.348 1.00 0.00 C ATOM 518 NH1 ARG A 36 -15.134 0.802 -4.431 1.00 0.00 N ATOM 519 NH2 ARG A 36 -15.567 -0.464 -6.328 1.00 0.00 N ATOM 0 H ARG A 36 -8.003 -1.466 -3.738 1.00 0.00 H new ATOM 0 HA ARG A 36 -9.959 0.335 -2.445 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -10.329 -2.597 -3.187 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -11.499 -1.594 -2.354 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -10.476 -0.492 -4.941 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -11.449 -1.943 -5.075 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -12.923 -0.435 -3.256 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -12.264 0.807 -4.303 1.00 0.00 H new ATOM 0 HE ARG A 36 -13.224 -1.279 -6.001 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -14.499 1.088 -3.686 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -16.074 1.194 -4.478 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -15.261 -1.141 -7.027 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -16.508 -0.072 -6.375 1.00 0.00 H new ATOM 533 N GLN A 37 -9.857 -1.082 -0.234 1.00 0.00 N ATOM 534 CA GLN A 37 -9.484 -1.553 1.089 1.00 0.00 C ATOM 535 C GLN A 37 -10.130 -2.911 1.371 1.00 0.00 C ATOM 536 O GLN A 37 -9.575 -3.725 2.108 1.00 0.00 O ATOM 537 CB GLN A 37 -9.864 -0.531 2.163 1.00 0.00 C ATOM 538 CG GLN A 37 -9.001 0.727 2.052 1.00 0.00 C ATOM 539 CD GLN A 37 -9.529 1.836 2.965 1.00 0.00 C ATOM 540 OE1 GLN A 37 -10.553 1.707 3.614 1.00 0.00 O ATOM 541 NE2 GLN A 37 -8.774 2.931 2.978 1.00 0.00 N ATOM 0 H GLN A 37 -10.782 -0.656 -0.290 1.00 0.00 H new ATOM 0 HA GLN A 37 -8.401 -1.675 1.118 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -10.916 -0.265 2.061 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -9.742 -0.974 3.151 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -7.971 0.491 2.319 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -8.991 1.075 1.019 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -7.928 2.974 2.410 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -9.041 3.728 3.556 1.00 0.00 H new ATOM 550 N THR A 38 -11.294 -3.113 0.771 1.00 0.00 N ATOM 551 CA THR A 38 -12.021 -4.358 0.948 1.00 0.00 C ATOM 552 C THR A 38 -12.522 -4.482 2.389 1.00 0.00 C ATOM 553 O THR A 38 -13.726 -4.440 2.636 1.00 0.00 O ATOM 554 CB THR A 38 -11.104 -5.506 0.523 1.00 0.00 C ATOM 555 OG1 THR A 38 -10.493 -5.037 -0.676 1.00 0.00 O ATOM 556 CG2 THR A 38 -11.884 -6.746 0.083 1.00 0.00 C ATOM 0 H THR A 38 -11.752 -2.435 0.162 1.00 0.00 H new ATOM 0 HA THR A 38 -12.913 -4.387 0.323 1.00 0.00 H new ATOM 0 HB THR A 38 -10.443 -5.767 1.349 1.00 0.00 H new ATOM 0 HG1 THR A 38 -9.880 -5.720 -1.020 1.00 0.00 H new ATOM 0 HG21 THR A 38 -11.186 -7.531 -0.208 1.00 0.00 H new ATOM 0 HG22 THR A 38 -12.502 -7.099 0.908 1.00 0.00 H new ATOM 0 HG23 THR A 38 -12.520 -6.494 -0.765 1.00 0.00 H new ATOM 564 N THR A 39 -11.573 -4.632 3.301 1.00 0.00 N ATOM 565 CA THR A 39 -11.903 -4.763 4.710 1.00 0.00 C ATOM 566 C THR A 39 -11.163 -3.706 5.531 1.00 0.00 C ATOM 567 O THR A 39 -11.740 -2.684 5.900 1.00 0.00 O ATOM 568 CB THR A 39 -11.586 -6.197 5.138 1.00 0.00 C ATOM 569 OG1 THR A 39 -10.252 -6.408 4.685 1.00 0.00 O ATOM 570 CG2 THR A 39 -12.409 -7.233 4.370 1.00 0.00 C ATOM 0 H THR A 39 -10.575 -4.666 3.092 1.00 0.00 H new ATOM 0 HA THR A 39 -12.963 -4.583 4.887 1.00 0.00 H new ATOM 0 HB THR A 39 -11.772 -6.306 6.207 1.00 0.00 H new ATOM 0 HG1 THR A 39 -9.965 -7.314 4.923 1.00 0.00 H new ATOM 0 HG21 THR A 39 -12.145 -8.234 4.712 1.00 0.00 H new ATOM 0 HG22 THR A 39 -13.470 -7.057 4.546 1.00 0.00 H new ATOM 0 HG23 THR A 39 -12.199 -7.147 3.304 1.00 0.00 H new ATOM 578 N ALA A 40 -9.895 -3.987 5.794 1.00 0.00 N ATOM 579 CA ALA A 40 -9.069 -3.073 6.564 1.00 0.00 C ATOM 580 C ALA A 40 -7.676 -3.679 6.745 1.00 0.00 C ATOM 581 O ALA A 40 -6.676 -2.964 6.716 1.00 0.00 O ATOM 582 CB ALA A 40 -9.752 -2.772 7.901 1.00 0.00 C ATOM 0 H ALA A 40 -9.419 -4.836 5.487 1.00 0.00 H new ATOM 0 HA ALA A 40 -8.950 -2.126 6.037 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -9.133 -2.086 8.480 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -10.725 -2.316 7.718 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -9.885 -3.699 8.459 1.00 0.00 H new ATOM 588 N ASP A 41 -7.656 -4.992 6.927 1.00 0.00 N ATOM 589 CA ASP A 41 -6.402 -5.702 7.112 1.00 0.00 C ATOM 590 C ASP A 41 -5.854 -6.125 5.747 1.00 0.00 C ATOM 591 O ASP A 41 -4.645 -6.095 5.524 1.00 0.00 O ATOM 592 CB ASP A 41 -6.603 -6.965 7.952 1.00 0.00 C ATOM 593 CG ASP A 41 -6.551 -6.749 9.466 1.00 0.00 C ATOM 594 OD1 ASP A 41 -5.587 -6.090 9.912 1.00 0.00 O ATOM 595 OD2 ASP A 41 -7.476 -7.249 10.142 1.00 0.00 O ATOM 0 H ASP A 41 -8.488 -5.582 6.950 1.00 0.00 H new ATOM 0 HA ASP A 41 -5.709 -5.034 7.624 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -7.567 -7.404 7.696 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -5.838 -7.692 7.677 1.00 0.00 H new ATOM 600 N TRP A 42 -6.770 -6.508 4.870 1.00 0.00 N ATOM 601 CA TRP A 42 -6.394 -6.936 3.534 1.00 0.00 C ATOM 602 C TRP A 42 -6.825 -5.847 2.550 1.00 0.00 C ATOM 603 O TRP A 42 -7.999 -5.486 2.493 1.00 0.00 O ATOM 604 CB TRP A 42 -6.992 -8.306 3.208 1.00 0.00 C ATOM 605 CG TRP A 42 -6.457 -9.442 4.083 1.00 0.00 C ATOM 606 CD1 TRP A 42 -6.970 -9.913 5.228 1.00 0.00 C ATOM 607 CD2 TRP A 42 -5.278 -10.236 3.835 1.00 0.00 C ATOM 608 NE1 TRP A 42 -6.211 -10.948 5.734 1.00 0.00 N ATOM 609 CE2 TRP A 42 -5.149 -11.151 4.860 1.00 0.00 C ATOM 610 CE3 TRP A 42 -4.350 -10.183 2.780 1.00 0.00 C ATOM 611 CZ2 TRP A 42 -4.105 -12.081 4.931 1.00 0.00 C ATOM 612 CZ3 TRP A 42 -3.313 -11.119 2.865 1.00 0.00 C ATOM 613 CH2 TRP A 42 -3.169 -12.047 3.890 1.00 0.00 C ATOM 0 H TRP A 42 -7.772 -6.531 5.059 1.00 0.00 H new ATOM 0 HA TRP A 42 -5.314 -7.065 3.460 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -8.075 -8.254 3.319 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -6.790 -8.540 2.163 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -7.865 -9.530 5.696 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -6.395 -11.469 6.592 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -4.431 -9.476 1.968 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -4.026 -12.787 5.745 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -2.572 -11.120 2.079 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -2.339 -12.738 3.883 1.00 0.00 H new ATOM 624 N TRP A 43 -5.851 -5.353 1.799 1.00 0.00 N ATOM 625 CA TRP A 43 -6.115 -4.312 0.820 1.00 0.00 C ATOM 626 C TRP A 43 -5.895 -4.906 -0.572 1.00 0.00 C ATOM 627 O TRP A 43 -5.249 -5.943 -0.714 1.00 0.00 O ATOM 628 CB TRP A 43 -5.252 -3.077 1.087 1.00 0.00 C ATOM 629 CG TRP A 43 -5.568 -2.370 2.406 1.00 0.00 C ATOM 630 CD1 TRP A 43 -6.481 -2.710 3.327 1.00 0.00 C ATOM 631 CD2 TRP A 43 -4.930 -1.181 2.919 1.00 0.00 C ATOM 632 NE1 TRP A 43 -6.479 -1.831 4.390 1.00 0.00 N ATOM 633 CE2 TRP A 43 -5.506 -0.872 4.135 1.00 0.00 C ATOM 634 CE3 TRP A 43 -3.901 -0.394 2.374 1.00 0.00 C ATOM 635 CZ2 TRP A 43 -5.119 0.230 4.908 1.00 0.00 C ATOM 636 CZ3 TRP A 43 -3.526 0.704 3.158 1.00 0.00 C ATOM 637 CH2 TRP A 43 -4.095 1.029 4.384 1.00 0.00 C ATOM 0 H TRP A 43 -4.878 -5.655 1.849 1.00 0.00 H new ATOM 0 HA TRP A 43 -7.146 -3.967 0.892 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -4.203 -3.373 1.088 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -5.384 -2.371 0.267 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -7.136 -3.565 3.247 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -7.081 -1.876 5.212 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -3.436 -0.618 1.425 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -5.585 0.452 5.857 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -2.740 1.343 2.784 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -3.749 1.894 4.930 1.00 0.00 H new ATOM 648 N TRP A 44 -6.444 -4.222 -1.566 1.00 0.00 N ATOM 649 CA TRP A 44 -6.315 -4.669 -2.942 1.00 0.00 C ATOM 650 C TRP A 44 -5.432 -3.665 -3.685 1.00 0.00 C ATOM 651 O TRP A 44 -5.802 -2.503 -3.840 1.00 0.00 O ATOM 652 CB TRP A 44 -7.689 -4.850 -3.591 1.00 0.00 C ATOM 653 CG TRP A 44 -7.635 -5.171 -5.086 1.00 0.00 C ATOM 654 CD1 TRP A 44 -7.872 -4.348 -6.115 1.00 0.00 C ATOM 655 CD2 TRP A 44 -7.311 -6.446 -5.680 1.00 0.00 C ATOM 656 NE1 TRP A 44 -7.726 -4.995 -7.325 1.00 0.00 N ATOM 657 CE2 TRP A 44 -7.374 -6.312 -7.052 1.00 0.00 C ATOM 658 CE3 TRP A 44 -6.977 -7.672 -5.078 1.00 0.00 C ATOM 659 CZ2 TRP A 44 -7.115 -7.365 -7.938 1.00 0.00 C ATOM 660 CZ3 TRP A 44 -6.720 -8.714 -5.977 1.00 0.00 C ATOM 661 CH2 TRP A 44 -6.779 -8.595 -7.361 1.00 0.00 C ATOM 0 H TRP A 44 -6.979 -3.362 -1.445 1.00 0.00 H new ATOM 0 HA TRP A 44 -5.840 -5.649 -2.985 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -8.219 -5.652 -3.077 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -8.270 -3.939 -3.446 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -8.143 -3.308 -6.011 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -7.853 -4.583 -8.249 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -6.923 -7.800 -4.007 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -7.171 -7.235 -9.009 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -6.457 -9.678 -5.567 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -6.566 -9.448 -7.988 1.00 0.00 H new ATOM 672 N GLY A 45 -4.280 -4.151 -4.125 1.00 0.00 N ATOM 673 CA GLY A 45 -3.340 -3.310 -4.847 1.00 0.00 C ATOM 674 C GLY A 45 -3.221 -3.751 -6.307 1.00 0.00 C ATOM 675 O GLY A 45 -3.976 -4.608 -6.764 1.00 0.00 O ATOM 0 H GLY A 45 -3.977 -5.116 -3.995 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -3.667 -2.271 -4.802 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -2.362 -3.357 -4.368 1.00 0.00 H new ATOM 679 N GLU A 46 -2.268 -3.145 -6.999 1.00 0.00 N ATOM 680 CA GLU A 46 -2.040 -3.464 -8.398 1.00 0.00 C ATOM 681 C GLU A 46 -0.559 -3.304 -8.745 1.00 0.00 C ATOM 682 O GLU A 46 0.003 -2.219 -8.600 1.00 0.00 O ATOM 683 CB GLU A 46 -2.913 -2.596 -9.308 1.00 0.00 C ATOM 684 CG GLU A 46 -2.636 -2.896 -10.782 1.00 0.00 C ATOM 685 CD GLU A 46 -3.370 -1.907 -11.690 1.00 0.00 C ATOM 686 OE1 GLU A 46 -3.371 -0.707 -11.339 1.00 0.00 O ATOM 687 OE2 GLU A 46 -3.914 -2.373 -12.714 1.00 0.00 O ATOM 0 H GLU A 46 -1.644 -2.434 -6.617 1.00 0.00 H new ATOM 0 HA GLU A 46 -2.321 -4.504 -8.563 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -3.965 -2.776 -9.088 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -2.721 -1.542 -9.105 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -1.564 -2.843 -10.972 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -2.952 -3.913 -11.015 1.00 0.00 H new ATOM 694 N ARG A 47 0.033 -4.400 -9.196 1.00 0.00 N ATOM 695 CA ARG A 47 1.438 -4.395 -9.565 1.00 0.00 C ATOM 696 C ARG A 47 1.595 -4.095 -11.057 1.00 0.00 C ATOM 697 O ARG A 47 0.616 -3.793 -11.739 1.00 0.00 O ATOM 698 CB ARG A 47 2.095 -5.741 -9.251 1.00 0.00 C ATOM 699 CG ARG A 47 2.685 -5.746 -7.839 1.00 0.00 C ATOM 700 CD ARG A 47 4.185 -5.445 -7.871 1.00 0.00 C ATOM 701 NE ARG A 47 4.951 -6.704 -8.003 1.00 0.00 N ATOM 702 CZ ARG A 47 6.213 -6.772 -8.449 1.00 0.00 C ATOM 703 NH1 ARG A 47 6.858 -5.653 -8.808 1.00 0.00 N ATOM 704 NH2 ARG A 47 6.830 -7.958 -8.536 1.00 0.00 N ATOM 0 H ARG A 47 -0.435 -5.298 -9.314 1.00 0.00 H new ATOM 0 HA ARG A 47 1.931 -3.618 -8.981 1.00 0.00 H new ATOM 0 HB2 ARG A 47 1.359 -6.540 -9.345 1.00 0.00 H new ATOM 0 HB3 ARG A 47 2.881 -5.945 -9.978 1.00 0.00 H new ATOM 0 HG2 ARG A 47 2.175 -5.004 -7.225 1.00 0.00 H new ATOM 0 HG3 ARG A 47 2.515 -6.717 -7.373 1.00 0.00 H new ATOM 0 HD2 ARG A 47 4.413 -4.782 -8.705 1.00 0.00 H new ATOM 0 HD3 ARG A 47 4.479 -4.924 -6.960 1.00 0.00 H new ATOM 0 HE ARG A 47 4.490 -7.574 -7.738 1.00 0.00 H new ATOM 0 HH11 ARG A 47 6.388 -4.750 -8.742 1.00 0.00 H new ATOM 0 HH12 ARG A 47 7.818 -5.705 -9.147 1.00 0.00 H new ATOM 0 HH21 ARG A 47 6.339 -8.809 -8.263 1.00 0.00 H new ATOM 0 HH22 ARG A 47 7.790 -8.010 -8.875 1.00 0.00 H new ATOM 718 N ALA A 48 2.832 -4.188 -11.520 1.00 0.00 N ATOM 719 CA ALA A 48 3.129 -3.930 -12.919 1.00 0.00 C ATOM 720 C ALA A 48 2.385 -4.945 -13.790 1.00 0.00 C ATOM 721 O ALA A 48 2.798 -6.099 -13.894 1.00 0.00 O ATOM 722 CB ALA A 48 4.643 -3.975 -13.137 1.00 0.00 C ATOM 0 H ALA A 48 3.641 -4.438 -10.951 1.00 0.00 H new ATOM 0 HA ALA A 48 2.787 -2.935 -13.206 1.00 0.00 H new ATOM 0 HB1 ALA A 48 4.865 -3.781 -14.186 1.00 0.00 H new ATOM 0 HB2 ALA A 48 5.122 -3.216 -12.519 1.00 0.00 H new ATOM 0 HB3 ALA A 48 5.021 -4.959 -12.862 1.00 0.00 H new ATOM 728 N GLY A 49 1.301 -4.478 -14.392 1.00 0.00 N ATOM 729 CA GLY A 49 0.496 -5.331 -15.250 1.00 0.00 C ATOM 730 C GLY A 49 -0.101 -6.497 -14.459 1.00 0.00 C ATOM 731 O GLY A 49 -0.685 -7.410 -15.040 1.00 0.00 O ATOM 0 H GLY A 49 0.961 -3.520 -14.303 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -0.305 -4.746 -15.702 1.00 0.00 H new ATOM 0 HA3 GLY A 49 1.109 -5.716 -16.065 1.00 0.00 H new ATOM 735 N CYS A 50 0.067 -6.427 -13.147 1.00 0.00 N ATOM 736 CA CYS A 50 -0.448 -7.466 -12.271 1.00 0.00 C ATOM 737 C CYS A 50 -1.536 -6.853 -11.386 1.00 0.00 C ATOM 738 O CYS A 50 -1.616 -5.633 -11.251 1.00 0.00 O ATOM 739 CB CYS A 50 0.665 -8.111 -11.443 1.00 0.00 C ATOM 740 SG CYS A 50 1.219 -9.662 -12.240 1.00 0.00 S ATOM 0 H CYS A 50 0.552 -5.668 -12.669 1.00 0.00 H new ATOM 0 HA CYS A 50 -0.878 -8.269 -12.869 1.00 0.00 H new ATOM 0 HB2 CYS A 50 1.504 -7.422 -11.347 1.00 0.00 H new ATOM 0 HB3 CYS A 50 0.306 -8.319 -10.435 1.00 0.00 H new ATOM 0 HG CYS A 50 2.166 -10.200 -11.530 1.00 0.00 H new ATOM 746 N CYS A 51 -2.345 -7.727 -10.807 1.00 0.00 N ATOM 747 CA CYS A 51 -3.424 -7.287 -9.939 1.00 0.00 C ATOM 748 C CYS A 51 -3.645 -8.356 -8.867 1.00 0.00 C ATOM 749 O CYS A 51 -4.099 -9.459 -9.169 1.00 0.00 O ATOM 750 CB CYS A 51 -4.703 -6.997 -10.728 1.00 0.00 C ATOM 751 SG CYS A 51 -5.136 -8.439 -11.769 1.00 0.00 S ATOM 0 H CYS A 51 -2.275 -8.738 -10.922 1.00 0.00 H new ATOM 0 HA CYS A 51 -3.149 -6.347 -9.462 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -5.521 -6.774 -10.042 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -4.562 -6.115 -11.353 1.00 0.00 H new ATOM 0 HG CYS A 51 -4.823 -9.535 -11.144 1.00 0.00 H new ATOM 757 N GLY A 52 -3.314 -7.992 -7.637 1.00 0.00 N ATOM 758 CA GLY A 52 -3.471 -8.907 -6.519 1.00 0.00 C ATOM 759 C GLY A 52 -3.787 -8.147 -5.229 1.00 0.00 C ATOM 760 O GLY A 52 -3.934 -6.925 -5.244 1.00 0.00 O ATOM 0 H GLY A 52 -2.938 -7.077 -7.390 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -4.271 -9.615 -6.734 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -2.558 -9.488 -6.389 1.00 0.00 H new ATOM 764 N TYR A 53 -3.882 -8.901 -4.144 1.00 0.00 N ATOM 765 CA TYR A 53 -4.178 -8.313 -2.848 1.00 0.00 C ATOM 766 C TYR A 53 -2.892 -7.941 -2.108 1.00 0.00 C ATOM 767 O TYR A 53 -1.794 -8.247 -2.571 1.00 0.00 O ATOM 768 CB TYR A 53 -4.915 -9.393 -2.054 1.00 0.00 C ATOM 769 CG TYR A 53 -6.420 -9.449 -2.327 1.00 0.00 C ATOM 770 CD1 TYR A 53 -7.287 -8.690 -1.567 1.00 0.00 C ATOM 771 CD2 TYR A 53 -6.910 -10.257 -3.332 1.00 0.00 C ATOM 772 CE1 TYR A 53 -8.703 -8.742 -1.823 1.00 0.00 C ATOM 773 CE2 TYR A 53 -8.326 -10.309 -3.589 1.00 0.00 C ATOM 774 CZ TYR A 53 -9.153 -9.549 -2.822 1.00 0.00 C ATOM 775 OH TYR A 53 -10.490 -9.598 -3.064 1.00 0.00 O ATOM 0 H TYR A 53 -3.759 -9.914 -4.135 1.00 0.00 H new ATOM 0 HA TYR A 53 -4.768 -7.404 -2.965 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -4.477 -10.364 -2.288 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -4.755 -9.220 -0.990 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -6.903 -8.057 -0.780 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -6.231 -10.851 -3.926 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -9.392 -8.154 -1.235 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -8.722 -10.937 -4.373 1.00 0.00 H new ATOM 0 HH TYR A 53 -10.666 -10.214 -3.805 1.00 0.00 H new ATOM 785 N ILE A 54 -3.070 -7.286 -0.970 1.00 0.00 N ATOM 786 CA ILE A 54 -1.938 -6.869 -0.161 1.00 0.00 C ATOM 787 C ILE A 54 -2.400 -6.649 1.281 1.00 0.00 C ATOM 788 O ILE A 54 -3.528 -6.219 1.517 1.00 0.00 O ATOM 789 CB ILE A 54 -1.257 -5.647 -0.782 1.00 0.00 C ATOM 790 CG1 ILE A 54 -2.291 -4.678 -1.360 1.00 0.00 C ATOM 791 CG2 ILE A 54 -0.220 -6.068 -1.824 1.00 0.00 C ATOM 792 CD1 ILE A 54 -1.686 -3.288 -1.563 1.00 0.00 C ATOM 0 H ILE A 54 -3.982 -7.034 -0.589 1.00 0.00 H new ATOM 0 HA ILE A 54 -1.179 -7.651 -0.137 1.00 0.00 H new ATOM 0 HB ILE A 54 -0.723 -5.116 0.006 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -2.661 -5.060 -2.312 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -3.147 -4.611 -0.689 1.00 0.00 H new ATOM 0 HG21 ILE A 54 0.249 -5.181 -2.250 1.00 0.00 H new ATOM 0 HG22 ILE A 54 0.541 -6.689 -1.350 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -0.709 -6.635 -2.616 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -2.442 -2.619 -1.975 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -1.339 -2.899 -0.606 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -0.845 -3.354 -2.254 1.00 0.00 H new ATOM 804 N PRO A 55 -1.480 -6.963 2.233 1.00 0.00 N ATOM 805 CA PRO A 55 -1.782 -6.805 3.645 1.00 0.00 C ATOM 806 C PRO A 55 -1.749 -5.330 4.051 1.00 0.00 C ATOM 807 O PRO A 55 -1.149 -4.506 3.362 1.00 0.00 O ATOM 808 CB PRO A 55 -0.738 -7.642 4.367 1.00 0.00 C ATOM 809 CG PRO A 55 0.384 -7.862 3.366 1.00 0.00 C ATOM 810 CD PRO A 55 -0.135 -7.475 1.991 1.00 0.00 C ATOM 0 HA PRO A 55 -2.788 -7.139 3.900 1.00 0.00 H new ATOM 0 HB2 PRO A 55 -0.373 -7.129 5.257 1.00 0.00 H new ATOM 0 HB3 PRO A 55 -1.159 -8.592 4.697 1.00 0.00 H new ATOM 0 HG2 PRO A 55 1.254 -7.260 3.629 1.00 0.00 H new ATOM 0 HG3 PRO A 55 0.704 -8.904 3.374 1.00 0.00 H new ATOM 0 HD2 PRO A 55 0.499 -6.719 1.527 1.00 0.00 H new ATOM 0 HD3 PRO A 55 -0.153 -8.333 1.319 1.00 0.00 H new ATOM 818 N ALA A 56 -2.402 -5.042 5.167 1.00 0.00 N ATOM 819 CA ALA A 56 -2.456 -3.680 5.673 1.00 0.00 C ATOM 820 C ALA A 56 -1.491 -3.541 6.852 1.00 0.00 C ATOM 821 O ALA A 56 -1.905 -3.608 8.008 1.00 0.00 O ATOM 822 CB ALA A 56 -3.897 -3.333 6.054 1.00 0.00 C ATOM 0 H ALA A 56 -2.898 -5.728 5.736 1.00 0.00 H new ATOM 0 HA ALA A 56 -2.143 -2.972 4.905 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -3.937 -2.312 6.433 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -4.536 -3.419 5.175 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -4.245 -4.020 6.825 1.00 0.00 H new ATOM 828 N ASN A 57 -0.223 -3.349 6.518 1.00 0.00 N ATOM 829 CA ASN A 57 0.804 -3.199 7.536 1.00 0.00 C ATOM 830 C ASN A 57 2.167 -3.042 6.859 1.00 0.00 C ATOM 831 O ASN A 57 2.954 -2.176 7.235 1.00 0.00 O ATOM 832 CB ASN A 57 0.865 -4.430 8.442 1.00 0.00 C ATOM 833 CG ASN A 57 1.669 -4.138 9.710 1.00 0.00 C ATOM 834 OD1 ASN A 57 2.587 -3.335 9.723 1.00 0.00 O ATOM 835 ND2 ASN A 57 1.275 -4.834 10.773 1.00 0.00 N ATOM 0 H ASN A 57 0.117 -3.294 5.558 1.00 0.00 H new ATOM 0 HA ASN A 57 0.560 -2.322 8.135 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -0.145 -4.739 8.711 1.00 0.00 H new ATOM 0 HB3 ASN A 57 1.319 -5.261 7.902 1.00 0.00 H new ATOM 0 HD21 ASN A 57 1.749 -4.711 11.668 1.00 0.00 H new ATOM 0 HD22 ASN A 57 0.499 -5.491 10.693 1.00 0.00 H new ATOM 842 N HIS A 58 2.403 -3.894 5.871 1.00 0.00 N ATOM 843 CA HIS A 58 3.657 -3.860 5.139 1.00 0.00 C ATOM 844 C HIS A 58 3.808 -2.507 4.441 1.00 0.00 C ATOM 845 O HIS A 58 4.924 -2.050 4.201 1.00 0.00 O ATOM 846 CB HIS A 58 3.752 -5.041 4.170 1.00 0.00 C ATOM 847 CG HIS A 58 4.699 -6.129 4.618 1.00 0.00 C ATOM 848 ND1 HIS A 58 6.047 -5.906 4.837 1.00 0.00 N ATOM 849 CD2 HIS A 58 4.478 -7.448 4.886 1.00 0.00 C ATOM 850 CE1 HIS A 58 6.603 -7.046 5.218 1.00 0.00 C ATOM 851 NE2 HIS A 58 5.629 -8.001 5.247 1.00 0.00 N ATOM 0 H HIS A 58 1.747 -4.611 5.561 1.00 0.00 H new ATOM 0 HA HIS A 58 4.491 -3.966 5.833 1.00 0.00 H new ATOM 0 HB2 HIS A 58 2.759 -5.470 4.038 1.00 0.00 H new ATOM 0 HB3 HIS A 58 4.073 -4.673 3.195 1.00 0.00 H new ATOM 0 HD1 HIS A 58 6.530 -5.015 4.724 1.00 0.00 H new ATOM 0 HD2 HIS A 58 3.528 -7.956 4.816 1.00 0.00 H new ATOM 0 HE1 HIS A 58 7.644 -7.194 5.463 1.00 0.00 H new ATOM 859 N VAL A 59 2.669 -1.905 4.135 1.00 0.00 N ATOM 860 CA VAL A 59 2.660 -0.613 3.470 1.00 0.00 C ATOM 861 C VAL A 59 2.164 0.455 4.446 1.00 0.00 C ATOM 862 O VAL A 59 1.421 0.152 5.379 1.00 0.00 O ATOM 863 CB VAL A 59 1.824 -0.689 2.191 1.00 0.00 C ATOM 864 CG1 VAL A 59 2.503 -1.572 1.143 1.00 0.00 C ATOM 865 CG2 VAL A 59 0.407 -1.184 2.490 1.00 0.00 C ATOM 0 H VAL A 59 1.745 -2.288 4.335 1.00 0.00 H new ATOM 0 HA VAL A 59 3.669 -0.332 3.167 1.00 0.00 H new ATOM 0 HB VAL A 59 1.748 0.318 1.781 1.00 0.00 H new ATOM 0 HG11 VAL A 59 1.888 -1.609 0.244 1.00 0.00 H new ATOM 0 HG12 VAL A 59 3.481 -1.158 0.897 1.00 0.00 H new ATOM 0 HG13 VAL A 59 2.625 -2.580 1.540 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -0.166 -1.229 1.564 1.00 0.00 H new ATOM 0 HG22 VAL A 59 0.455 -2.178 2.935 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -0.079 -0.499 3.184 1.00 0.00 H new ATOM 875 N GLY A 60 2.594 1.684 4.199 1.00 0.00 N ATOM 876 CA GLY A 60 2.203 2.798 5.044 1.00 0.00 C ATOM 877 C GLY A 60 2.963 4.070 4.662 1.00 0.00 C ATOM 878 O GLY A 60 3.370 4.232 3.512 1.00 0.00 O ATOM 0 H GLY A 60 3.210 1.932 3.425 1.00 0.00 H new ATOM 0 HA2 GLY A 60 1.131 2.970 4.952 1.00 0.00 H new ATOM 0 HA3 GLY A 60 2.398 2.553 6.088 1.00 0.00 H new ATOM 882 N LYS A 61 3.132 4.939 5.647 1.00 0.00 N ATOM 883 CA LYS A 61 3.836 6.191 5.428 1.00 0.00 C ATOM 884 C LYS A 61 5.272 6.060 5.938 1.00 0.00 C ATOM 885 O LYS A 61 5.500 5.572 7.044 1.00 0.00 O ATOM 886 CB LYS A 61 3.066 7.356 6.054 1.00 0.00 C ATOM 887 CG LYS A 61 1.889 7.773 5.169 1.00 0.00 C ATOM 888 CD LYS A 61 2.376 8.505 3.918 1.00 0.00 C ATOM 889 CE LYS A 61 1.674 9.856 3.764 1.00 0.00 C ATOM 890 NZ LYS A 61 2.246 10.848 4.701 1.00 0.00 N ATOM 0 H LYS A 61 2.793 4.801 6.599 1.00 0.00 H new ATOM 0 HA LYS A 61 3.894 6.413 4.362 1.00 0.00 H new ATOM 0 HB2 LYS A 61 2.700 7.067 7.039 1.00 0.00 H new ATOM 0 HB3 LYS A 61 3.736 8.204 6.198 1.00 0.00 H new ATOM 0 HG2 LYS A 61 1.317 6.891 4.879 1.00 0.00 H new ATOM 0 HG3 LYS A 61 1.216 8.418 5.733 1.00 0.00 H new ATOM 0 HD2 LYS A 61 3.454 8.656 3.977 1.00 0.00 H new ATOM 0 HD3 LYS A 61 2.188 7.891 3.037 1.00 0.00 H new ATOM 0 HE2 LYS A 61 1.779 10.212 2.739 1.00 0.00 H new ATOM 0 HE3 LYS A 61 0.607 9.741 3.954 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 1.758 11.759 4.583 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 2.123 10.514 5.678 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 3.259 10.970 4.502 1.00 0.00 H new ATOM 904 N HIS A 62 6.205 6.503 5.107 1.00 0.00 N ATOM 905 CA HIS A 62 7.613 6.441 5.460 1.00 0.00 C ATOM 906 C HIS A 62 8.059 7.788 6.031 1.00 0.00 C ATOM 907 O HIS A 62 8.519 8.658 5.293 1.00 0.00 O ATOM 908 CB HIS A 62 8.454 5.997 4.262 1.00 0.00 C ATOM 909 CG HIS A 62 9.833 5.502 4.629 1.00 0.00 C ATOM 910 ND1 HIS A 62 10.071 4.218 5.087 1.00 0.00 N ATOM 911 CD2 HIS A 62 11.043 6.132 4.600 1.00 0.00 C ATOM 912 CE1 HIS A 62 11.369 4.092 5.321 1.00 0.00 C ATOM 913 NE2 HIS A 62 11.969 5.279 5.019 1.00 0.00 N ATOM 0 H HIS A 62 6.013 6.906 4.190 1.00 0.00 H new ATOM 0 HA HIS A 62 7.765 5.690 6.235 1.00 0.00 H new ATOM 0 HB2 HIS A 62 7.924 5.205 3.733 1.00 0.00 H new ATOM 0 HB3 HIS A 62 8.552 6.833 3.570 1.00 0.00 H new ATOM 0 HD2 HIS A 62 11.217 7.151 4.289 1.00 0.00 H new ATOM 0 HE1 HIS A 62 11.865 3.205 5.687 1.00 0.00 H new ATOM 0 HE2 HIS A 62 12.966 5.478 5.102 1.00 0.00 H new ATOM 921 N SER A 63 7.906 7.919 7.341 1.00 0.00 N ATOM 922 CA SER A 63 8.287 9.146 8.020 1.00 0.00 C ATOM 923 C SER A 63 9.591 8.934 8.791 1.00 0.00 C ATOM 924 O SER A 63 9.680 8.042 9.634 1.00 0.00 O ATOM 925 CB SER A 63 7.181 9.618 8.966 1.00 0.00 C ATOM 926 OG SER A 63 7.478 10.888 9.542 1.00 0.00 O ATOM 0 H SER A 63 7.523 7.196 7.950 1.00 0.00 H new ATOM 0 HA SER A 63 8.439 9.920 7.268 1.00 0.00 H new ATOM 0 HB2 SER A 63 6.239 9.678 8.421 1.00 0.00 H new ATOM 0 HB3 SER A 63 7.044 8.883 9.759 1.00 0.00 H new ATOM 0 HG SER A 63 6.748 11.156 10.138 1.00 0.00 H new ATOM 932 N GLY A 64 10.571 9.768 8.475 1.00 0.00 N ATOM 933 CA GLY A 64 11.866 9.683 9.128 1.00 0.00 C ATOM 934 C GLY A 64 11.744 9.967 10.627 1.00 0.00 C ATOM 935 O GLY A 64 10.912 10.771 11.045 1.00 0.00 O ATOM 0 H GLY A 64 10.494 10.506 7.775 1.00 0.00 H new ATOM 0 HA2 GLY A 64 12.290 8.690 8.976 1.00 0.00 H new ATOM 0 HA3 GLY A 64 12.554 10.396 8.674 1.00 0.00 H new ATOM 939 N PRO A 65 12.608 9.273 11.415 1.00 0.00 N ATOM 940 CA PRO A 65 12.605 9.442 12.858 1.00 0.00 C ATOM 941 C PRO A 65 13.254 10.769 13.256 1.00 0.00 C ATOM 942 O PRO A 65 14.239 11.188 12.651 1.00 0.00 O ATOM 943 CB PRO A 65 13.350 8.231 13.398 1.00 0.00 C ATOM 944 CG PRO A 65 14.142 7.673 12.226 1.00 0.00 C ATOM 945 CD PRO A 65 13.607 8.312 10.955 1.00 0.00 C ATOM 0 HA PRO A 65 11.598 9.492 13.273 1.00 0.00 H new ATOM 0 HB2 PRO A 65 14.011 8.513 14.218 1.00 0.00 H new ATOM 0 HB3 PRO A 65 12.656 7.488 13.790 1.00 0.00 H new ATOM 0 HG2 PRO A 65 15.204 7.890 12.345 1.00 0.00 H new ATOM 0 HG3 PRO A 65 14.042 6.589 12.179 1.00 0.00 H new ATOM 0 HD2 PRO A 65 14.402 8.805 10.395 1.00 0.00 H new ATOM 0 HD3 PRO A 65 13.165 7.567 10.293 1.00 0.00 H new ATOM 953 N SER A 66 12.675 11.393 14.272 1.00 0.00 N ATOM 954 CA SER A 66 13.185 12.664 14.757 1.00 0.00 C ATOM 955 C SER A 66 13.170 13.699 13.631 1.00 0.00 C ATOM 956 O SER A 66 13.902 13.567 12.651 1.00 0.00 O ATOM 957 CB SER A 66 14.600 12.512 15.319 1.00 0.00 C ATOM 958 OG SER A 66 14.592 12.048 16.666 1.00 0.00 O ATOM 0 H SER A 66 11.858 11.042 14.772 1.00 0.00 H new ATOM 0 HA SER A 66 12.537 13.006 15.564 1.00 0.00 H new ATOM 0 HB2 SER A 66 15.164 11.815 14.699 1.00 0.00 H new ATOM 0 HB3 SER A 66 15.115 13.471 15.269 1.00 0.00 H new ATOM 0 HG SER A 66 15.514 11.962 16.988 1.00 0.00 H new ATOM 964 N SER A 67 12.327 14.707 13.807 1.00 0.00 N ATOM 965 CA SER A 67 12.207 15.764 12.817 1.00 0.00 C ATOM 966 C SER A 67 11.804 15.171 11.465 1.00 0.00 C ATOM 967 O SER A 67 10.620 15.108 11.140 1.00 0.00 O ATOM 968 CB SER A 67 13.516 16.546 12.685 1.00 0.00 C ATOM 969 OG SER A 67 13.696 17.469 13.756 1.00 0.00 O ATOM 0 H SER A 67 11.721 14.814 14.620 1.00 0.00 H new ATOM 0 HA SER A 67 11.433 16.457 13.148 1.00 0.00 H new ATOM 0 HB2 SER A 67 14.354 15.849 12.662 1.00 0.00 H new ATOM 0 HB3 SER A 67 13.523 17.084 11.737 1.00 0.00 H new ATOM 0 HG SER A 67 14.543 17.947 13.637 1.00 0.00 H new ATOM 975 N GLY A 68 12.812 14.752 10.715 1.00 0.00 N ATOM 976 CA GLY A 68 12.578 14.167 9.406 1.00 0.00 C ATOM 977 C GLY A 68 13.804 13.388 8.926 1.00 0.00 C ATOM 978 O GLY A 68 14.143 13.424 7.744 1.00 0.00 O ATOM 0 H GLY A 68 13.793 14.806 10.989 1.00 0.00 H new ATOM 0 HA2 GLY A 68 11.715 13.503 9.450 1.00 0.00 H new ATOM 0 HA3 GLY A 68 12.339 14.953 8.690 1.00 0.00 H new TER 982 GLY A 68