USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 318 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 NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 13 TYR OH : rot 180:sc= 0.147 USER MOD Set 1.2: A 25 ASN : amide:sc= 0.122 K(o=0.27,f=-1.1) USER MOD Set 2.1: A 8 THR OG1 : rot 8:sc= 0.112 USER MOD Set 2.2: A 23 SER OG : rot -56:sc= 1.41 USER MOD Single : A 1 GLY N :NH3+ -124:sc= 0.0721 (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 20:sc= 0.0514 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.0243 K(o=-0.024,f=-1.6!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.293 X(o=-0.29,f=-0.29) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 32 GLN : amide:sc= -0.053 X(o=-0.053,f=-0.38) USER MOD Single : A 33 LYS NZ :NH3+ -126:sc= -0.0489 (180deg=-1.18) USER MOD Single : A 36 THR OG1 : rot 0:sc= 0.164 USER MOD Single : A 39 LYS NZ :NH3+ 160:sc= -0.0574 (180deg=-0.409) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -29.492 -10.505 3.949 1.00 0.00 N ATOM 2 CA GLY A 1 -29.142 -11.071 5.239 1.00 0.00 C ATOM 3 C GLY A 1 -27.671 -11.423 5.338 1.00 0.00 C ATOM 4 O GLY A 1 -26.889 -11.111 4.440 1.00 0.00 O ATOM 0 H1 GLY A 1 -29.938 -9.575 4.087 1.00 0.00 H new ATOM 0 H2 GLY A 1 -28.633 -10.395 3.374 1.00 0.00 H new ATOM 0 H3 GLY A 1 -30.157 -11.138 3.461 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -29.396 -10.360 6.025 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -29.739 -11.966 5.414 1.00 0.00 H new ATOM 8 N SER A 2 -27.292 -12.073 6.434 1.00 0.00 N ATOM 9 CA SER A 2 -25.904 -12.463 6.650 1.00 0.00 C ATOM 10 C SER A 2 -25.802 -13.948 6.982 1.00 0.00 C ATOM 11 O SER A 2 -26.317 -14.404 8.003 1.00 0.00 O ATOM 12 CB SER A 2 -25.289 -11.633 7.779 1.00 0.00 C ATOM 13 OG SER A 2 -23.953 -12.032 8.036 1.00 0.00 O ATOM 0 H SER A 2 -27.927 -12.341 7.186 1.00 0.00 H new ATOM 0 HA SER A 2 -25.352 -12.276 5.729 1.00 0.00 H new ATOM 0 HB2 SER A 2 -25.311 -10.577 7.512 1.00 0.00 H new ATOM 0 HB3 SER A 2 -25.886 -11.745 8.684 1.00 0.00 H new ATOM 0 HG SER A 2 -23.582 -11.486 8.760 1.00 0.00 H new ATOM 19 N SER A 3 -25.133 -14.698 6.112 1.00 0.00 N ATOM 20 CA SER A 3 -24.966 -16.133 6.310 1.00 0.00 C ATOM 21 C SER A 3 -23.745 -16.647 5.552 1.00 0.00 C ATOM 22 O SER A 3 -23.557 -16.341 4.376 1.00 0.00 O ATOM 23 CB SER A 3 -26.218 -16.882 5.850 1.00 0.00 C ATOM 24 OG SER A 3 -26.278 -16.956 4.436 1.00 0.00 O ATOM 0 H SER A 3 -24.698 -14.336 5.263 1.00 0.00 H new ATOM 0 HA SER A 3 -24.814 -16.313 7.374 1.00 0.00 H new ATOM 0 HB2 SER A 3 -26.219 -17.888 6.270 1.00 0.00 H new ATOM 0 HB3 SER A 3 -27.107 -16.378 6.229 1.00 0.00 H new ATOM 0 HG SER A 3 -27.086 -17.441 4.168 1.00 0.00 H new ATOM 30 N GLY A 4 -22.918 -17.431 6.237 1.00 0.00 N ATOM 31 CA GLY A 4 -21.726 -17.976 5.615 1.00 0.00 C ATOM 32 C GLY A 4 -20.510 -17.095 5.822 1.00 0.00 C ATOM 33 O GLY A 4 -19.739 -17.301 6.760 1.00 0.00 O ATOM 0 H GLY A 4 -23.053 -17.698 7.212 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -21.527 -18.967 6.024 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -21.902 -18.102 4.547 1.00 0.00 H new ATOM 37 N SER A 5 -20.336 -16.112 4.945 1.00 0.00 N ATOM 38 CA SER A 5 -19.201 -15.200 5.033 1.00 0.00 C ATOM 39 C SER A 5 -18.949 -14.786 6.480 1.00 0.00 C ATOM 40 O SER A 5 -19.874 -14.406 7.198 1.00 0.00 O ATOM 41 CB SER A 5 -19.447 -13.961 4.171 1.00 0.00 C ATOM 42 OG SER A 5 -20.572 -13.233 4.633 1.00 0.00 O ATOM 0 H SER A 5 -20.966 -15.926 4.165 1.00 0.00 H new ATOM 0 HA SER A 5 -18.318 -15.721 4.663 1.00 0.00 H new ATOM 0 HB2 SER A 5 -18.564 -13.322 4.188 1.00 0.00 H new ATOM 0 HB3 SER A 5 -19.604 -14.260 3.135 1.00 0.00 H new ATOM 0 HG SER A 5 -20.758 -13.475 5.564 1.00 0.00 H new ATOM 48 N SER A 6 -17.690 -14.861 6.900 1.00 0.00 N ATOM 49 CA SER A 6 -17.315 -14.498 8.261 1.00 0.00 C ATOM 50 C SER A 6 -15.820 -14.210 8.354 1.00 0.00 C ATOM 51 O SER A 6 -14.998 -15.125 8.337 1.00 0.00 O ATOM 52 CB SER A 6 -17.692 -15.618 9.233 1.00 0.00 C ATOM 53 OG SER A 6 -17.236 -15.331 10.543 1.00 0.00 O ATOM 0 H SER A 6 -16.912 -15.170 6.317 1.00 0.00 H new ATOM 0 HA SER A 6 -17.859 -13.593 8.532 1.00 0.00 H new ATOM 0 HB2 SER A 6 -18.774 -15.747 9.241 1.00 0.00 H new ATOM 0 HB3 SER A 6 -17.261 -16.560 8.893 1.00 0.00 H new ATOM 0 HG SER A 6 -17.491 -16.061 11.145 1.00 0.00 H new ATOM 59 N GLY A 7 -15.475 -12.929 8.453 1.00 0.00 N ATOM 60 CA GLY A 7 -14.080 -12.542 8.547 1.00 0.00 C ATOM 61 C GLY A 7 -13.894 -11.038 8.543 1.00 0.00 C ATOM 62 O GLY A 7 -13.738 -10.420 9.597 1.00 0.00 O ATOM 0 H GLY A 7 -16.137 -12.153 8.470 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -13.652 -12.955 9.460 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -13.529 -12.975 7.712 1.00 0.00 H new ATOM 66 N THR A 8 -13.909 -10.444 7.353 1.00 0.00 N ATOM 67 CA THR A 8 -13.738 -9.004 7.215 1.00 0.00 C ATOM 68 C THR A 8 -15.011 -8.346 6.695 1.00 0.00 C ATOM 69 O THR A 8 -15.427 -7.299 7.189 1.00 0.00 O ATOM 70 CB THR A 8 -12.574 -8.664 6.265 1.00 0.00 C ATOM 71 OG1 THR A 8 -12.411 -7.244 6.178 1.00 0.00 O ATOM 72 CG2 THR A 8 -12.822 -9.237 4.878 1.00 0.00 C ATOM 0 H THR A 8 -14.038 -10.939 6.471 1.00 0.00 H new ATOM 0 HA THR A 8 -13.511 -8.617 8.208 1.00 0.00 H new ATOM 0 HB THR A 8 -11.664 -9.110 6.667 1.00 0.00 H new ATOM 0 HG1 THR A 8 -12.985 -6.808 6.841 1.00 0.00 H new ATOM 0 HG21 THR A 8 -11.987 -8.984 4.225 1.00 0.00 H new ATOM 0 HG22 THR A 8 -12.916 -10.321 4.944 1.00 0.00 H new ATOM 0 HG23 THR A 8 -13.741 -8.817 4.470 1.00 0.00 H new ATOM 80 N GLY A 9 -15.628 -8.969 5.695 1.00 0.00 N ATOM 81 CA GLY A 9 -16.848 -8.429 5.126 1.00 0.00 C ATOM 82 C GLY A 9 -16.910 -8.599 3.621 1.00 0.00 C ATOM 83 O GLY A 9 -16.263 -9.484 3.063 1.00 0.00 O ATOM 0 H GLY A 9 -15.304 -9.838 5.269 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -17.707 -8.923 5.580 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -16.923 -7.370 5.372 1.00 0.00 H new ATOM 87 N GLU A 10 -17.692 -7.749 2.962 1.00 0.00 N ATOM 88 CA GLU A 10 -17.837 -7.812 1.513 1.00 0.00 C ATOM 89 C GLU A 10 -16.847 -6.876 0.826 1.00 0.00 C ATOM 90 O GLU A 10 -16.166 -6.085 1.479 1.00 0.00 O ATOM 91 CB GLU A 10 -19.267 -7.448 1.105 1.00 0.00 C ATOM 92 CG GLU A 10 -19.729 -8.134 -0.169 1.00 0.00 C ATOM 93 CD GLU A 10 -21.231 -8.344 -0.207 1.00 0.00 C ATOM 94 OE1 GLU A 10 -21.790 -8.813 0.806 1.00 0.00 O ATOM 95 OE2 GLU A 10 -21.846 -8.039 -1.250 1.00 0.00 O ATOM 0 H GLU A 10 -18.234 -7.009 3.409 1.00 0.00 H new ATOM 0 HA GLU A 10 -17.625 -8.833 1.196 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -19.946 -7.712 1.916 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -19.334 -6.368 0.971 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -19.428 -7.536 -1.029 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -19.229 -9.098 -0.260 1.00 0.00 H new ATOM 102 N LYS A 11 -16.772 -6.972 -0.497 1.00 0.00 N ATOM 103 CA LYS A 11 -15.867 -6.134 -1.275 1.00 0.00 C ATOM 104 C LYS A 11 -14.569 -5.882 -0.514 1.00 0.00 C ATOM 105 O LYS A 11 -14.071 -4.757 -0.473 1.00 0.00 O ATOM 106 CB LYS A 11 -16.537 -4.802 -1.617 1.00 0.00 C ATOM 107 CG LYS A 11 -16.869 -3.958 -0.398 1.00 0.00 C ATOM 108 CD LYS A 11 -17.713 -2.750 -0.769 1.00 0.00 C ATOM 109 CE LYS A 11 -18.109 -1.948 0.461 1.00 0.00 C ATOM 110 NZ LYS A 11 -18.917 -0.749 0.105 1.00 0.00 N ATOM 0 H LYS A 11 -17.327 -7.622 -1.053 1.00 0.00 H new ATOM 0 HA LYS A 11 -15.630 -6.661 -2.199 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -15.880 -4.233 -2.275 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -17.454 -4.998 -2.173 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -17.403 -4.566 0.332 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -15.946 -3.626 0.078 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -17.156 -2.113 -1.456 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -18.610 -3.079 -1.295 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -18.680 -2.582 1.140 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -17.212 -1.636 0.995 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -19.167 -0.229 0.970 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -18.364 -0.131 -0.522 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -19.786 -1.048 -0.382 1.00 0.00 H new ATOM 124 N ARG A 12 -14.026 -6.936 0.087 1.00 0.00 N ATOM 125 CA ARG A 12 -12.787 -6.828 0.847 1.00 0.00 C ATOM 126 C ARG A 12 -11.628 -6.420 -0.059 1.00 0.00 C ATOM 127 O ARG A 12 -11.194 -7.192 -0.914 1.00 0.00 O ATOM 128 CB ARG A 12 -12.468 -8.156 1.534 1.00 0.00 C ATOM 129 CG ARG A 12 -12.825 -9.376 0.700 1.00 0.00 C ATOM 130 CD ARG A 12 -12.198 -10.641 1.265 1.00 0.00 C ATOM 131 NE ARG A 12 -12.074 -11.688 0.255 1.00 0.00 N ATOM 132 CZ ARG A 12 -13.100 -12.408 -0.187 1.00 0.00 C ATOM 133 NH1 ARG A 12 -14.318 -12.193 0.290 1.00 0.00 N ATOM 134 NH2 ARG A 12 -12.908 -13.344 -1.108 1.00 0.00 N ATOM 0 H ARG A 12 -14.425 -7.874 0.062 1.00 0.00 H new ATOM 0 HA ARG A 12 -12.921 -6.057 1.606 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -11.404 -8.187 1.770 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -13.006 -8.204 2.481 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -13.908 -9.490 0.666 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -12.487 -9.228 -0.326 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -11.213 -10.408 1.669 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -12.804 -11.007 2.094 1.00 0.00 H new ATOM 0 HE ARG A 12 -11.150 -11.877 -0.132 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -14.469 -11.474 0.997 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -15.104 -12.747 -0.051 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -11.972 -13.512 -1.477 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -13.696 -13.896 -1.446 1.00 0.00 H new ATOM 148 N TYR A 13 -11.133 -5.203 0.135 1.00 0.00 N ATOM 149 CA TYR A 13 -10.026 -4.692 -0.666 1.00 0.00 C ATOM 150 C TYR A 13 -8.710 -5.344 -0.255 1.00 0.00 C ATOM 151 O TYR A 13 -8.185 -5.084 0.828 1.00 0.00 O ATOM 152 CB TYR A 13 -9.924 -3.173 -0.520 1.00 0.00 C ATOM 153 CG TYR A 13 -11.244 -2.457 -0.693 1.00 0.00 C ATOM 154 CD1 TYR A 13 -11.787 -2.255 -1.956 1.00 0.00 C ATOM 155 CD2 TYR A 13 -11.950 -1.984 0.406 1.00 0.00 C ATOM 156 CE1 TYR A 13 -12.993 -1.601 -2.119 1.00 0.00 C ATOM 157 CE2 TYR A 13 -13.157 -1.330 0.253 1.00 0.00 C ATOM 158 CZ TYR A 13 -13.674 -1.140 -1.011 1.00 0.00 C ATOM 159 OH TYR A 13 -14.876 -0.490 -1.169 1.00 0.00 O ATOM 0 H TYR A 13 -11.480 -4.552 0.839 1.00 0.00 H new ATOM 0 HA TYR A 13 -10.221 -4.938 -1.710 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -9.519 -2.938 0.464 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -9.215 -2.793 -1.256 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -11.257 -2.615 -2.825 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -11.548 -2.130 1.398 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -13.400 -1.451 -3.108 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -13.693 -0.969 1.119 1.00 0.00 H new ATOM 0 HH TYR A 13 -15.225 -0.231 -0.291 1.00 0.00 H new ATOM 169 N LYS A 14 -8.180 -6.193 -1.129 1.00 0.00 N ATOM 170 CA LYS A 14 -6.923 -6.882 -0.861 1.00 0.00 C ATOM 171 C LYS A 14 -5.733 -6.037 -1.306 1.00 0.00 C ATOM 172 O LYS A 14 -5.787 -5.365 -2.336 1.00 0.00 O ATOM 173 CB LYS A 14 -6.897 -8.235 -1.576 1.00 0.00 C ATOM 174 CG LYS A 14 -5.866 -9.199 -1.016 1.00 0.00 C ATOM 175 CD LYS A 14 -5.557 -10.317 -1.997 1.00 0.00 C ATOM 176 CE LYS A 14 -4.568 -9.868 -3.062 1.00 0.00 C ATOM 177 NZ LYS A 14 -3.852 -11.020 -3.675 1.00 0.00 N ATOM 0 H LYS A 14 -8.602 -6.421 -2.029 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.849 -7.044 0.214 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -7.884 -8.692 -1.507 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.694 -8.073 -2.635 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.950 -8.657 -0.780 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.234 -9.624 -0.082 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.149 -11.173 -1.458 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -6.479 -10.650 -2.473 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.097 -9.314 -3.838 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.844 -9.184 -2.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.188 -10.672 -4.395 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.327 -11.534 -2.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.541 -11.660 -4.120 1.00 0.00 H new ATOM 191 N CYS A 15 -4.660 -6.076 -0.523 1.00 0.00 N ATOM 192 CA CYS A 15 -3.457 -5.316 -0.836 1.00 0.00 C ATOM 193 C CYS A 15 -2.598 -6.053 -1.859 1.00 0.00 C ATOM 194 O CYS A 15 -1.945 -7.045 -1.537 1.00 0.00 O ATOM 195 CB CYS A 15 -2.646 -5.058 0.436 1.00 0.00 C ATOM 196 SG CYS A 15 -1.282 -3.870 0.220 1.00 0.00 S ATOM 0 H CYS A 15 -4.600 -6.627 0.334 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.762 -4.361 -1.265 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.316 -4.689 1.212 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.237 -6.004 0.791 1.00 0.00 H new ATOM 201 N ASN A 16 -2.604 -5.561 -3.094 1.00 0.00 N ATOM 202 CA ASN A 16 -1.826 -6.173 -4.165 1.00 0.00 C ATOM 203 C ASN A 16 -0.335 -6.136 -3.843 1.00 0.00 C ATOM 204 O ASN A 16 0.475 -6.743 -4.543 1.00 0.00 O ATOM 205 CB ASN A 16 -2.091 -5.455 -5.490 1.00 0.00 C ATOM 206 CG ASN A 16 -3.455 -5.787 -6.065 1.00 0.00 C ATOM 207 OD1 ASN A 16 -4.087 -6.765 -5.666 1.00 0.00 O ATOM 208 ND2 ASN A 16 -3.914 -4.972 -7.007 1.00 0.00 N ATOM 0 H ASN A 16 -3.139 -4.740 -3.378 1.00 0.00 H new ATOM 0 HA ASN A 16 -2.135 -7.214 -4.256 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -2.016 -4.378 -5.338 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -1.320 -5.730 -6.210 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -4.825 -5.145 -7.431 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -3.355 -4.173 -7.307 1.00 0.00 H new ATOM 215 N GLU A 17 0.018 -5.422 -2.780 1.00 0.00 N ATOM 216 CA GLU A 17 1.412 -5.306 -2.366 1.00 0.00 C ATOM 217 C GLU A 17 1.837 -6.519 -1.544 1.00 0.00 C ATOM 218 O GLU A 17 2.806 -7.202 -1.878 1.00 0.00 O ATOM 219 CB GLU A 17 1.622 -4.027 -1.554 1.00 0.00 C ATOM 220 CG GLU A 17 0.961 -2.803 -2.165 1.00 0.00 C ATOM 221 CD GLU A 17 1.790 -2.186 -3.275 1.00 0.00 C ATOM 222 OE1 GLU A 17 2.412 -2.948 -4.044 1.00 0.00 O ATOM 223 OE2 GLU A 17 1.816 -0.941 -3.375 1.00 0.00 O ATOM 0 H GLU A 17 -0.641 -4.915 -2.189 1.00 0.00 H new ATOM 0 HA GLU A 17 2.029 -5.262 -3.264 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.230 -4.177 -0.548 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.691 -3.841 -1.455 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.017 -3.081 -2.558 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.792 -2.059 -1.386 1.00 0.00 H new ATOM 230 N CYS A 18 1.106 -6.781 -0.465 1.00 0.00 N ATOM 231 CA CYS A 18 1.407 -7.910 0.407 1.00 0.00 C ATOM 232 C CYS A 18 0.342 -8.996 0.278 1.00 0.00 C ATOM 233 O CYS A 18 0.657 -10.172 0.101 1.00 0.00 O ATOM 234 CB CYS A 18 1.503 -7.446 1.862 1.00 0.00 C ATOM 235 SG CYS A 18 0.091 -6.437 2.416 1.00 0.00 S ATOM 0 H CYS A 18 0.301 -6.226 -0.174 1.00 0.00 H new ATOM 0 HA CYS A 18 2.366 -8.327 0.101 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.585 -8.321 2.506 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.419 -6.870 1.989 1.00 0.00 H new ATOM 240 N GLY A 19 -0.922 -8.591 0.366 1.00 0.00 N ATOM 241 CA GLY A 19 -2.014 -9.541 0.257 1.00 0.00 C ATOM 242 C GLY A 19 -3.006 -9.417 1.396 1.00 0.00 C ATOM 243 O GLY A 19 -3.925 -10.226 1.520 1.00 0.00 O ATOM 0 H GLY A 19 -1.209 -7.623 0.511 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.532 -9.388 -0.690 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.610 -10.553 0.239 1.00 0.00 H new ATOM 247 N LYS A 20 -2.820 -8.402 2.233 1.00 0.00 N ATOM 248 CA LYS A 20 -3.705 -8.174 3.369 1.00 0.00 C ATOM 249 C LYS A 20 -5.100 -7.772 2.900 1.00 0.00 C ATOM 250 O LYS A 20 -5.342 -7.618 1.703 1.00 0.00 O ATOM 251 CB LYS A 20 -3.129 -7.088 4.281 1.00 0.00 C ATOM 252 CG LYS A 20 -1.726 -7.391 4.777 1.00 0.00 C ATOM 253 CD LYS A 20 -1.752 -8.153 6.092 1.00 0.00 C ATOM 254 CE LYS A 20 -1.749 -9.657 5.865 1.00 0.00 C ATOM 255 NZ LYS A 20 -2.467 -10.382 6.950 1.00 0.00 N ATOM 0 H LYS A 20 -2.063 -7.724 2.146 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.784 -9.106 3.929 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.118 -6.141 3.742 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.789 -6.959 5.139 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.192 -7.975 4.027 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.176 -6.459 4.906 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.887 -7.873 6.693 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.639 -7.871 6.659 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.218 -9.881 4.907 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.721 -10.014 5.808 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.443 -11.404 6.759 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.005 -10.189 7.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.455 -10.060 6.988 1.00 0.00 H new ATOM 269 N VAL A 21 -6.013 -7.603 3.851 1.00 0.00 N ATOM 270 CA VAL A 21 -7.383 -7.217 3.535 1.00 0.00 C ATOM 271 C VAL A 21 -7.924 -6.225 4.559 1.00 0.00 C ATOM 272 O VAL A 21 -7.516 -6.230 5.721 1.00 0.00 O ATOM 273 CB VAL A 21 -8.314 -8.443 3.483 1.00 0.00 C ATOM 274 CG1 VAL A 21 -8.258 -9.098 2.112 1.00 0.00 C ATOM 275 CG2 VAL A 21 -7.946 -9.437 4.574 1.00 0.00 C ATOM 0 H VAL A 21 -5.829 -7.727 4.846 1.00 0.00 H new ATOM 0 HA VAL A 21 -7.361 -6.745 2.553 1.00 0.00 H new ATOM 0 HB VAL A 21 -9.337 -8.109 3.658 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -8.922 -9.962 2.094 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -8.574 -8.382 1.353 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -7.238 -9.420 1.904 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -8.614 -10.297 4.523 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -6.917 -9.768 4.433 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -8.043 -8.960 5.549 1.00 0.00 H new ATOM 285 N PHE A 22 -8.844 -5.373 4.120 1.00 0.00 N ATOM 286 CA PHE A 22 -9.442 -4.373 4.997 1.00 0.00 C ATOM 287 C PHE A 22 -10.928 -4.203 4.696 1.00 0.00 C ATOM 288 O PHE A 22 -11.321 -4.012 3.545 1.00 0.00 O ATOM 289 CB PHE A 22 -8.722 -3.032 4.842 1.00 0.00 C ATOM 290 CG PHE A 22 -7.226 -3.141 4.927 1.00 0.00 C ATOM 291 CD1 PHE A 22 -6.515 -3.850 3.972 1.00 0.00 C ATOM 292 CD2 PHE A 22 -6.531 -2.535 5.961 1.00 0.00 C ATOM 293 CE1 PHE A 22 -5.138 -3.952 4.048 1.00 0.00 C ATOM 294 CE2 PHE A 22 -5.155 -2.634 6.043 1.00 0.00 C ATOM 295 CZ PHE A 22 -4.458 -3.343 5.084 1.00 0.00 C ATOM 0 H PHE A 22 -9.192 -5.355 3.161 1.00 0.00 H new ATOM 0 HA PHE A 22 -9.335 -4.718 6.025 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -8.992 -2.593 3.882 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -9.073 -2.349 5.615 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -7.042 -4.328 3.160 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.071 -1.978 6.712 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.595 -4.507 3.298 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.626 -2.158 6.855 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.383 -3.421 5.144 1.00 0.00 H new ATOM 305 N SER A 23 -11.749 -4.274 5.739 1.00 0.00 N ATOM 306 CA SER A 23 -13.192 -4.133 5.586 1.00 0.00 C ATOM 307 C SER A 23 -13.529 -2.983 4.642 1.00 0.00 C ATOM 308 O SER A 23 -14.377 -3.118 3.760 1.00 0.00 O ATOM 309 CB SER A 23 -13.849 -3.898 6.948 1.00 0.00 C ATOM 310 OG SER A 23 -14.098 -5.125 7.612 1.00 0.00 O ATOM 0 H SER A 23 -11.440 -4.428 6.699 1.00 0.00 H new ATOM 0 HA SER A 23 -13.579 -5.057 5.157 1.00 0.00 H new ATOM 0 HB2 SER A 23 -13.203 -3.272 7.564 1.00 0.00 H new ATOM 0 HB3 SER A 23 -14.785 -3.356 6.815 1.00 0.00 H new ATOM 0 HG SER A 23 -14.647 -5.701 7.040 1.00 0.00 H new ATOM 316 N ARG A 24 -12.857 -1.853 4.833 1.00 0.00 N ATOM 317 CA ARG A 24 -13.085 -0.678 4.000 1.00 0.00 C ATOM 318 C ARG A 24 -11.809 -0.278 3.264 1.00 0.00 C ATOM 319 O ARG A 24 -10.705 -0.624 3.683 1.00 0.00 O ATOM 320 CB ARG A 24 -13.582 0.490 4.853 1.00 0.00 C ATOM 321 CG ARG A 24 -14.726 0.121 5.783 1.00 0.00 C ATOM 322 CD ARG A 24 -16.059 0.111 5.050 1.00 0.00 C ATOM 323 NE ARG A 24 -17.185 -0.064 5.964 1.00 0.00 N ATOM 324 CZ ARG A 24 -18.420 -0.343 5.563 1.00 0.00 C ATOM 325 NH1 ARG A 24 -18.686 -0.479 4.271 1.00 0.00 N ATOM 326 NH2 ARG A 24 -19.392 -0.487 6.455 1.00 0.00 N ATOM 0 H ARG A 24 -12.150 -1.726 5.557 1.00 0.00 H new ATOM 0 HA ARG A 24 -13.847 -0.929 3.262 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -12.752 0.875 5.446 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -13.905 1.297 4.196 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -14.541 -0.862 6.217 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -14.769 0.831 6.609 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -16.179 1.046 4.502 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -16.062 -0.693 4.313 1.00 0.00 H new ATOM 0 HE ARG A 24 -17.013 0.033 6.965 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -17.941 -0.369 3.583 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -19.635 -0.693 3.966 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -19.191 -0.383 7.450 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -20.340 -0.701 6.146 1.00 0.00 H new ATOM 340 N ASN A 25 -11.970 0.452 2.165 1.00 0.00 N ATOM 341 CA ASN A 25 -10.832 0.898 1.370 1.00 0.00 C ATOM 342 C ASN A 25 -10.115 2.061 2.051 1.00 0.00 C ATOM 343 O ASN A 25 -8.895 2.191 1.958 1.00 0.00 O ATOM 344 CB ASN A 25 -11.292 1.317 -0.027 1.00 0.00 C ATOM 345 CG ASN A 25 -12.274 2.472 0.008 1.00 0.00 C ATOM 346 OD1 ASN A 25 -11.885 3.627 0.182 1.00 0.00 O ATOM 347 ND2 ASN A 25 -13.555 2.164 -0.155 1.00 0.00 N ATOM 0 H ASN A 25 -12.878 0.747 1.805 1.00 0.00 H new ATOM 0 HA ASN A 25 -10.134 0.065 1.281 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -10.424 1.600 -0.622 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -11.755 0.465 -0.524 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -14.262 2.899 -0.139 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -13.832 1.193 -0.296 1.00 0.00 H new ATOM 354 N SER A 26 -10.883 2.902 2.736 1.00 0.00 N ATOM 355 CA SER A 26 -10.323 4.056 3.431 1.00 0.00 C ATOM 356 C SER A 26 -9.237 3.624 4.412 1.00 0.00 C ATOM 357 O SER A 26 -8.385 4.422 4.801 1.00 0.00 O ATOM 358 CB SER A 26 -11.424 4.816 4.172 1.00 0.00 C ATOM 359 OG SER A 26 -10.887 5.901 4.908 1.00 0.00 O ATOM 0 H SER A 26 -11.895 2.806 2.825 1.00 0.00 H new ATOM 0 HA SER A 26 -9.875 4.715 2.687 1.00 0.00 H new ATOM 0 HB2 SER A 26 -12.159 5.186 3.457 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.947 4.138 4.846 1.00 0.00 H new ATOM 0 HG SER A 26 -11.611 6.372 5.372 1.00 0.00 H new ATOM 365 N GLN A 27 -9.278 2.356 4.809 1.00 0.00 N ATOM 366 CA GLN A 27 -8.299 1.819 5.747 1.00 0.00 C ATOM 367 C GLN A 27 -7.146 1.149 5.005 1.00 0.00 C ATOM 368 O GLN A 27 -6.007 1.153 5.474 1.00 0.00 O ATOM 369 CB GLN A 27 -8.963 0.817 6.692 1.00 0.00 C ATOM 370 CG GLN A 27 -9.960 1.451 7.649 1.00 0.00 C ATOM 371 CD GLN A 27 -9.429 2.719 8.288 1.00 0.00 C ATOM 372 OE1 GLN A 27 -8.648 2.669 9.239 1.00 0.00 O ATOM 373 NE2 GLN A 27 -9.850 3.866 7.769 1.00 0.00 N ATOM 0 H GLN A 27 -9.977 1.682 4.496 1.00 0.00 H new ATOM 0 HA GLN A 27 -7.899 2.648 6.331 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.473 0.056 6.101 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -8.191 0.308 7.269 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -10.881 1.678 7.111 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -10.215 0.734 8.430 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -10.497 3.862 6.981 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -9.526 4.751 8.158 1.00 0.00 H new ATOM 382 N LEU A 28 -7.449 0.575 3.847 1.00 0.00 N ATOM 383 CA LEU A 28 -6.438 -0.100 3.040 1.00 0.00 C ATOM 384 C LEU A 28 -5.507 0.910 2.377 1.00 0.00 C ATOM 385 O LEU A 28 -4.287 0.742 2.383 1.00 0.00 O ATOM 386 CB LEU A 28 -7.106 -0.970 1.974 1.00 0.00 C ATOM 387 CG LEU A 28 -6.278 -1.246 0.718 1.00 0.00 C ATOM 388 CD1 LEU A 28 -5.196 -2.275 1.007 1.00 0.00 C ATOM 389 CD2 LEU A 28 -7.174 -1.718 -0.418 1.00 0.00 C ATOM 0 H LEU A 28 -8.386 0.563 3.445 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.846 -0.734 3.700 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -7.372 -1.925 2.427 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -8.037 -0.490 1.673 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.796 -0.317 0.413 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.617 -2.458 0.102 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.537 -1.900 1.789 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.658 -3.206 1.337 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.568 -1.910 -1.304 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.684 -2.635 -0.122 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.912 -0.948 -0.643 1.00 0.00 H new ATOM 401 N SER A 29 -6.090 1.961 1.810 1.00 0.00 N ATOM 402 CA SER A 29 -5.312 2.999 1.142 1.00 0.00 C ATOM 403 C SER A 29 -4.226 3.542 2.065 1.00 0.00 C ATOM 404 O SER A 29 -3.102 3.798 1.634 1.00 0.00 O ATOM 405 CB SER A 29 -6.227 4.137 0.686 1.00 0.00 C ATOM 406 OG SER A 29 -5.474 5.282 0.325 1.00 0.00 O ATOM 0 H SER A 29 -7.098 2.117 1.799 1.00 0.00 H new ATOM 0 HA SER A 29 -4.833 2.556 0.269 1.00 0.00 H new ATOM 0 HB2 SER A 29 -6.826 3.809 -0.164 1.00 0.00 H new ATOM 0 HB3 SER A 29 -6.922 4.392 1.486 1.00 0.00 H new ATOM 0 HG SER A 29 -6.081 5.995 0.036 1.00 0.00 H new ATOM 412 N GLN A 30 -4.571 3.716 3.337 1.00 0.00 N ATOM 413 CA GLN A 30 -3.626 4.230 4.321 1.00 0.00 C ATOM 414 C GLN A 30 -2.516 3.220 4.589 1.00 0.00 C ATOM 415 O GLN A 30 -1.484 3.555 5.172 1.00 0.00 O ATOM 416 CB GLN A 30 -4.350 4.569 5.625 1.00 0.00 C ATOM 417 CG GLN A 30 -5.156 5.856 5.557 1.00 0.00 C ATOM 418 CD GLN A 30 -5.505 6.400 6.928 1.00 0.00 C ATOM 419 OE1 GLN A 30 -5.726 5.640 7.872 1.00 0.00 O ATOM 420 NE2 GLN A 30 -5.556 7.721 7.046 1.00 0.00 N ATOM 0 H GLN A 30 -5.497 3.509 3.710 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.176 5.137 3.917 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -5.016 3.746 5.885 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -3.617 4.651 6.427 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -4.589 6.606 5.006 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -6.074 5.676 4.997 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -5.366 8.313 6.237 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -5.785 8.144 7.945 1.00 0.00 H new ATOM 429 N HIS A 31 -2.734 1.980 4.161 1.00 0.00 N ATOM 430 CA HIS A 31 -1.752 0.920 4.355 1.00 0.00 C ATOM 431 C HIS A 31 -0.834 0.802 3.142 1.00 0.00 C ATOM 432 O HIS A 31 0.390 0.808 3.275 1.00 0.00 O ATOM 433 CB HIS A 31 -2.453 -0.414 4.610 1.00 0.00 C ATOM 434 CG HIS A 31 -1.562 -1.604 4.429 1.00 0.00 C ATOM 435 ND1 HIS A 31 -0.526 -1.906 5.287 1.00 0.00 N ATOM 436 CD2 HIS A 31 -1.558 -2.571 3.482 1.00 0.00 C ATOM 437 CE1 HIS A 31 0.079 -3.006 4.874 1.00 0.00 C ATOM 438 NE2 HIS A 31 -0.529 -3.429 3.781 1.00 0.00 N ATOM 0 H HIS A 31 -3.582 1.685 3.678 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.146 1.175 5.224 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.849 -0.418 5.625 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.305 -0.502 3.935 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -0.267 -1.365 6.112 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.238 -2.652 2.647 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.926 -3.478 5.349 1.00 0.00 H new ATOM 446 N GLN A 32 -1.433 0.692 1.960 1.00 0.00 N ATOM 447 CA GLN A 32 -0.669 0.571 0.725 1.00 0.00 C ATOM 448 C GLN A 32 0.529 1.514 0.731 1.00 0.00 C ATOM 449 O GLN A 32 1.630 1.141 0.325 1.00 0.00 O ATOM 450 CB GLN A 32 -1.560 0.867 -0.482 1.00 0.00 C ATOM 451 CG GLN A 32 -2.365 -0.334 -0.954 1.00 0.00 C ATOM 452 CD GLN A 32 -3.016 -0.106 -2.303 1.00 0.00 C ATOM 453 OE1 GLN A 32 -2.386 0.399 -3.233 1.00 0.00 O ATOM 454 NE2 GLN A 32 -4.285 -0.479 -2.419 1.00 0.00 N ATOM 0 H GLN A 32 -2.445 0.684 1.832 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.302 -0.453 0.654 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.245 1.676 -0.228 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.938 1.223 -1.304 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.711 -1.204 -1.013 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -3.135 -0.563 -0.217 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -4.770 -0.894 -1.623 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -4.775 -0.351 -3.304 1.00 0.00 H new ATOM 463 N LYS A 33 0.308 2.740 1.193 1.00 0.00 N ATOM 464 CA LYS A 33 1.369 3.739 1.253 1.00 0.00 C ATOM 465 C LYS A 33 2.602 3.181 1.956 1.00 0.00 C ATOM 466 O LYS A 33 3.733 3.432 1.538 1.00 0.00 O ATOM 467 CB LYS A 33 0.877 4.992 1.980 1.00 0.00 C ATOM 468 CG LYS A 33 0.624 4.775 3.462 1.00 0.00 C ATOM 469 CD LYS A 33 -0.072 5.971 4.090 1.00 0.00 C ATOM 470 CE LYS A 33 0.888 7.135 4.287 1.00 0.00 C ATOM 471 NZ LYS A 33 0.931 8.027 3.095 1.00 0.00 N ATOM 0 H LYS A 33 -0.597 3.066 1.532 1.00 0.00 H new ATOM 0 HA LYS A 33 1.643 4.003 0.232 1.00 0.00 H new ATOM 0 HB2 LYS A 33 1.614 5.786 1.858 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -0.044 5.337 1.509 1.00 0.00 H new ATOM 0 HG2 LYS A 33 0.013 3.883 3.601 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.571 4.595 3.971 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -0.901 6.285 3.456 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -0.498 5.682 5.051 1.00 0.00 H new ATOM 0 HE2 LYS A 33 0.585 7.711 5.161 1.00 0.00 H new ATOM 0 HE3 LYS A 33 1.888 6.751 4.489 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 1.916 8.136 2.779 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 0.365 7.610 2.328 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 0.542 8.959 3.344 1.00 0.00 H new ATOM 485 N ILE A 34 2.377 2.423 3.024 1.00 0.00 N ATOM 486 CA ILE A 34 3.470 1.828 3.782 1.00 0.00 C ATOM 487 C ILE A 34 4.393 1.021 2.876 1.00 0.00 C ATOM 488 O ILE A 34 5.567 0.818 3.188 1.00 0.00 O ATOM 489 CB ILE A 34 2.944 0.913 4.905 1.00 0.00 C ATOM 490 CG1 ILE A 34 2.574 -0.460 4.342 1.00 0.00 C ATOM 491 CG2 ILE A 34 1.745 1.552 5.589 1.00 0.00 C ATOM 492 CD1 ILE A 34 3.717 -1.451 4.366 1.00 0.00 C ATOM 0 H ILE A 34 1.447 2.207 3.384 1.00 0.00 H new ATOM 0 HA ILE A 34 4.030 2.651 4.226 1.00 0.00 H new ATOM 0 HB ILE A 34 3.732 0.780 5.646 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.740 -0.866 4.915 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.228 -0.341 3.315 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.384 0.894 6.380 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.039 2.509 6.019 1.00 0.00 H new ATOM 0 HG23 ILE A 34 0.951 1.711 4.859 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.383 -2.402 3.952 1.00 0.00 H new ATOM 0 HD12 ILE A 34 4.544 -1.067 3.770 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.049 -1.599 5.394 1.00 0.00 H new ATOM 504 N HIS A 35 3.855 0.564 1.749 1.00 0.00 N ATOM 505 CA HIS A 35 4.632 -0.219 0.794 1.00 0.00 C ATOM 506 C HIS A 35 5.383 0.692 -0.172 1.00 0.00 C ATOM 507 O HIS A 35 6.447 0.335 -0.680 1.00 0.00 O ATOM 508 CB HIS A 35 3.718 -1.165 0.015 1.00 0.00 C ATOM 509 CG HIS A 35 3.148 -2.270 0.850 1.00 0.00 C ATOM 510 ND1 HIS A 35 3.898 -3.335 1.302 1.00 0.00 N ATOM 511 CD2 HIS A 35 1.894 -2.471 1.317 1.00 0.00 C ATOM 512 CE1 HIS A 35 3.130 -4.144 2.009 1.00 0.00 C ATOM 513 NE2 HIS A 35 1.908 -3.642 2.033 1.00 0.00 N ATOM 0 H HIS A 35 2.885 0.722 1.475 1.00 0.00 H new ATOM 0 HA HIS A 35 5.361 -0.807 1.352 1.00 0.00 H new ATOM 0 HB2 HIS A 35 2.900 -0.590 -0.420 1.00 0.00 H new ATOM 0 HB3 HIS A 35 4.279 -1.599 -0.813 1.00 0.00 H new ATOM 0 HD1 HIS A 35 4.891 -3.476 1.119 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.040 -1.829 1.156 1.00 0.00 H new ATOM 0 HE1 HIS A 35 3.447 -5.060 2.486 1.00 0.00 H new ATOM 521 N THR A 36 4.822 1.871 -0.424 1.00 0.00 N ATOM 522 CA THR A 36 5.437 2.832 -1.330 1.00 0.00 C ATOM 523 C THR A 36 6.349 3.794 -0.576 1.00 0.00 C ATOM 524 O THR A 36 6.339 4.998 -0.826 1.00 0.00 O ATOM 525 CB THR A 36 4.374 3.644 -2.094 1.00 0.00 C ATOM 526 OG1 THR A 36 3.475 4.267 -1.170 1.00 0.00 O ATOM 527 CG2 THR A 36 3.592 2.751 -3.046 1.00 0.00 C ATOM 0 H THR A 36 3.942 2.183 -0.013 1.00 0.00 H new ATOM 0 HA THR A 36 6.029 2.259 -2.044 1.00 0.00 H new ATOM 0 HB THR A 36 4.884 4.411 -2.677 1.00 0.00 H new ATOM 0 HG1 THR A 36 3.739 4.041 -0.254 1.00 0.00 H new ATOM 0 HG21 THR A 36 2.847 3.346 -3.574 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.275 2.301 -3.767 1.00 0.00 H new ATOM 0 HG23 THR A 36 3.093 1.965 -2.480 1.00 0.00 H new ATOM 535 N GLY A 37 7.138 3.253 0.347 1.00 0.00 N ATOM 536 CA GLY A 37 8.045 4.077 1.123 1.00 0.00 C ATOM 537 C GLY A 37 7.363 5.298 1.707 1.00 0.00 C ATOM 538 O GLY A 37 6.147 5.451 1.594 1.00 0.00 O ATOM 0 H GLY A 37 7.165 2.258 0.571 1.00 0.00 H new ATOM 0 HA2 GLY A 37 8.471 3.482 1.930 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.873 4.395 0.490 1.00 0.00 H new ATOM 542 N GLU A 38 8.148 6.169 2.336 1.00 0.00 N ATOM 543 CA GLU A 38 7.610 7.381 2.942 1.00 0.00 C ATOM 544 C GLU A 38 8.706 8.426 3.133 1.00 0.00 C ATOM 545 O GLU A 38 9.893 8.129 2.997 1.00 0.00 O ATOM 546 CB GLU A 38 6.958 7.059 4.288 1.00 0.00 C ATOM 547 CG GLU A 38 7.955 6.713 5.381 1.00 0.00 C ATOM 548 CD GLU A 38 7.283 6.310 6.679 1.00 0.00 C ATOM 549 OE1 GLU A 38 6.583 7.157 7.272 1.00 0.00 O ATOM 550 OE2 GLU A 38 7.457 5.148 7.101 1.00 0.00 O ATOM 0 H GLU A 38 9.157 6.057 2.439 1.00 0.00 H new ATOM 0 HA GLU A 38 6.856 7.789 2.269 1.00 0.00 H new ATOM 0 HB2 GLU A 38 6.364 7.915 4.608 1.00 0.00 H new ATOM 0 HB3 GLU A 38 6.270 6.224 4.158 1.00 0.00 H new ATOM 0 HG2 GLU A 38 8.594 5.899 5.040 1.00 0.00 H new ATOM 0 HG3 GLU A 38 8.602 7.572 5.563 1.00 0.00 H new ATOM 557 N LYS A 39 8.299 9.651 3.448 1.00 0.00 N ATOM 558 CA LYS A 39 9.244 10.741 3.659 1.00 0.00 C ATOM 559 C LYS A 39 9.269 11.163 5.125 1.00 0.00 C ATOM 560 O LYS A 39 8.577 12.093 5.540 1.00 0.00 O ATOM 561 CB LYS A 39 8.878 11.938 2.779 1.00 0.00 C ATOM 562 CG LYS A 39 9.395 11.826 1.355 1.00 0.00 C ATOM 563 CD LYS A 39 8.940 12.999 0.503 1.00 0.00 C ATOM 564 CE LYS A 39 9.749 14.252 0.802 1.00 0.00 C ATOM 565 NZ LYS A 39 11.179 14.094 0.417 1.00 0.00 N ATOM 0 H LYS A 39 7.320 9.914 3.563 1.00 0.00 H new ATOM 0 HA LYS A 39 10.237 10.386 3.384 1.00 0.00 H new ATOM 0 HB2 LYS A 39 7.793 12.043 2.756 1.00 0.00 H new ATOM 0 HB3 LYS A 39 9.277 12.846 3.231 1.00 0.00 H new ATOM 0 HG2 LYS A 39 10.484 11.783 1.365 1.00 0.00 H new ATOM 0 HG3 LYS A 39 9.043 10.895 0.911 1.00 0.00 H new ATOM 0 HD2 LYS A 39 9.039 12.744 -0.552 1.00 0.00 H new ATOM 0 HD3 LYS A 39 7.883 13.195 0.686 1.00 0.00 H new ATOM 0 HE2 LYS A 39 9.320 15.098 0.265 1.00 0.00 H new ATOM 0 HE3 LYS A 39 9.682 14.482 1.865 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 11.616 15.032 0.312 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 11.680 13.559 1.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 11.241 13.580 -0.485 1.00 0.00 H new ATOM 579 N PRO A 40 10.086 10.466 5.928 1.00 0.00 N ATOM 580 CA PRO A 40 10.223 10.753 7.359 1.00 0.00 C ATOM 581 C PRO A 40 10.934 12.076 7.620 1.00 0.00 C ATOM 582 O PRO A 40 10.532 12.847 8.491 1.00 0.00 O ATOM 583 CB PRO A 40 11.063 9.583 7.877 1.00 0.00 C ATOM 584 CG PRO A 40 11.832 9.115 6.690 1.00 0.00 C ATOM 585 CD PRO A 40 10.940 9.345 5.501 1.00 0.00 C ATOM 0 HA PRO A 40 9.254 10.850 7.849 1.00 0.00 H new ATOM 0 HB2 PRO A 40 11.728 9.898 8.681 1.00 0.00 H new ATOM 0 HB3 PRO A 40 10.432 8.790 8.278 1.00 0.00 H new ATOM 0 HG2 PRO A 40 12.767 9.666 6.589 1.00 0.00 H new ATOM 0 HG3 PRO A 40 12.092 8.061 6.784 1.00 0.00 H new ATOM 0 HD2 PRO A 40 11.515 9.595 4.609 1.00 0.00 H new ATOM 0 HD3 PRO A 40 10.351 8.459 5.263 1.00 0.00 H new ATOM 593 N SER A 41 11.994 12.333 6.860 1.00 0.00 N ATOM 594 CA SER A 41 12.764 13.562 7.011 1.00 0.00 C ATOM 595 C SER A 41 11.843 14.778 7.056 1.00 0.00 C ATOM 596 O SER A 41 10.664 14.691 6.714 1.00 0.00 O ATOM 597 CB SER A 41 13.764 13.708 5.863 1.00 0.00 C ATOM 598 OG SER A 41 14.946 12.970 6.119 1.00 0.00 O ATOM 0 H SER A 41 12.339 11.706 6.133 1.00 0.00 H new ATOM 0 HA SER A 41 13.310 13.506 7.953 1.00 0.00 H new ATOM 0 HB2 SER A 41 13.310 13.362 4.935 1.00 0.00 H new ATOM 0 HB3 SER A 41 14.012 14.760 5.724 1.00 0.00 H new ATOM 0 HG SER A 41 15.568 13.078 5.370 1.00 0.00 H new ATOM 604 N GLY A 42 12.391 15.913 7.481 1.00 0.00 N ATOM 605 CA GLY A 42 11.606 17.130 7.563 1.00 0.00 C ATOM 606 C GLY A 42 11.391 17.586 8.993 1.00 0.00 C ATOM 607 O GLY A 42 12.224 18.279 9.578 1.00 0.00 O ATOM 0 H GLY A 42 13.364 16.011 7.770 1.00 0.00 H new ATOM 0 HA2 GLY A 42 12.107 17.920 7.004 1.00 0.00 H new ATOM 0 HA3 GLY A 42 10.639 16.968 7.087 1.00 0.00 H new ATOM 611 N PRO A 43 10.249 17.195 9.578 1.00 0.00 N ATOM 612 CA PRO A 43 9.901 17.558 10.954 1.00 0.00 C ATOM 613 C PRO A 43 10.782 16.854 11.980 1.00 0.00 C ATOM 614 O PRO A 43 11.556 15.959 11.638 1.00 0.00 O ATOM 615 CB PRO A 43 8.449 17.092 11.087 1.00 0.00 C ATOM 616 CG PRO A 43 8.309 15.999 10.085 1.00 0.00 C ATOM 617 CD PRO A 43 9.211 16.368 8.940 1.00 0.00 C ATOM 0 HA PRO A 43 10.041 18.622 11.142 1.00 0.00 H new ATOM 0 HB2 PRO A 43 8.239 16.734 12.095 1.00 0.00 H new ATOM 0 HB3 PRO A 43 7.752 17.905 10.886 1.00 0.00 H new ATOM 0 HG2 PRO A 43 8.595 15.038 10.513 1.00 0.00 H new ATOM 0 HG3 PRO A 43 7.275 15.905 9.753 1.00 0.00 H new ATOM 0 HD2 PRO A 43 9.637 15.485 8.463 1.00 0.00 H new ATOM 0 HD3 PRO A 43 8.675 16.920 8.168 1.00 0.00 H new ATOM 625 N SER A 44 10.659 17.262 13.239 1.00 0.00 N ATOM 626 CA SER A 44 11.447 16.672 14.315 1.00 0.00 C ATOM 627 C SER A 44 10.828 15.359 14.785 1.00 0.00 C ATOM 628 O SER A 44 11.518 14.351 14.929 1.00 0.00 O ATOM 629 CB SER A 44 11.558 17.647 15.489 1.00 0.00 C ATOM 630 OG SER A 44 12.613 18.571 15.287 1.00 0.00 O ATOM 0 H SER A 44 10.021 17.999 13.539 1.00 0.00 H new ATOM 0 HA SER A 44 12.445 16.465 13.929 1.00 0.00 H new ATOM 0 HB2 SER A 44 10.618 18.185 15.609 1.00 0.00 H new ATOM 0 HB3 SER A 44 11.728 17.092 16.412 1.00 0.00 H new ATOM 0 HG SER A 44 12.662 19.184 16.050 1.00 0.00 H new ATOM 636 N SER A 45 9.520 15.381 15.024 1.00 0.00 N ATOM 637 CA SER A 45 8.807 14.195 15.482 1.00 0.00 C ATOM 638 C SER A 45 9.342 12.941 14.797 1.00 0.00 C ATOM 639 O SER A 45 9.631 11.939 15.449 1.00 0.00 O ATOM 640 CB SER A 45 7.308 14.339 15.210 1.00 0.00 C ATOM 641 OG SER A 45 6.786 15.499 15.833 1.00 0.00 O ATOM 0 H SER A 45 8.933 16.207 14.908 1.00 0.00 H new ATOM 0 HA SER A 45 8.967 14.097 16.556 1.00 0.00 H new ATOM 0 HB2 SER A 45 7.133 14.390 14.135 1.00 0.00 H new ATOM 0 HB3 SER A 45 6.782 13.457 15.577 1.00 0.00 H new ATOM 0 HG SER A 45 5.827 15.569 15.643 1.00 0.00 H new ATOM 647 N GLY A 46 9.470 13.005 13.475 1.00 0.00 N ATOM 648 CA GLY A 46 9.969 11.870 12.722 1.00 0.00 C ATOM 649 C GLY A 46 8.867 10.910 12.320 1.00 0.00 C ATOM 650 O GLY A 46 8.822 10.500 11.162 1.00 0.00 O ATOM 0 H GLY A 46 9.237 13.823 12.912 1.00 0.00 H new ATOM 0 HA2 GLY A 46 10.479 12.228 11.828 1.00 0.00 H new ATOM 0 HA3 GLY A 46 10.709 11.338 13.320 1.00 0.00 H new TER 654 GLY A 46 HETATM 655 ZN ZN A 201 0.076 -4.270 2.027 1.00 0.00 ZN