USER MOD reduce.3.24.130724 H: found=0, std=0, add=495, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 492 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 42 HIS HD1 : A 42 HIS ND1 : A 401 ZNZN :(H bumps) USER MOD Set 1.1: A 65 LYS NZ :NH3+ -152:sc= 0.925 (180deg=0) USER MOD Set 1.2: A 67 ASN : amide:sc= 0.773 K(o=1.7,f=-9.2!) USER MOD Set 2.1: A 46 SER OG : rot 101:sc= -0.877 USER MOD Set 2.2: A 47 GLN : amide:sc= -2.19 K(o=-3.1,f=-10!) USER MOD Single : A 1 GLY N :NH3+ -122:sc= 0.0975 (180deg=0) USER MOD Single : A 2 SER OG : rot 40:sc= 0.291 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 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= -0.0809 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.234 K(o=-0.23,f=-2.7!) USER MOD Single : A 31 ASN : amide:sc= -4.15! C(o=-4.2!,f=-8.7!) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 158:sc= 1.28 USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 ASN : amide:sc= -0.118 K(o=-0.12,f=-2.2!) USER MOD Single : A 57 ASN : amide:sc= -1.53! C(o=-1.5!,f=-3.3!) USER MOD Single : A 58 THR OG1 : rot -150:sc= -0.0473 USER MOD Single : A 61 THR OG1 : rot 180:sc= 0 USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 HIS : no HD1:sc= -0.251 X(o=-0.25,f=-0.13) USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -33.839 -36.683 12.248 1.00 0.00 N ATOM 2 CA GLY A 1 -33.581 -35.281 11.979 1.00 0.00 C ATOM 3 C GLY A 1 -33.312 -35.013 10.511 1.00 0.00 C ATOM 4 O GLY A 1 -33.207 -35.943 9.712 1.00 0.00 O ATOM 0 H1 GLY A 1 -34.774 -36.785 12.691 1.00 0.00 H new ATOM 0 H2 GLY A 1 -33.818 -37.217 11.356 1.00 0.00 H new ATOM 0 H3 GLY A 1 -33.110 -37.053 12.890 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -34.437 -34.688 12.303 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -32.725 -34.953 12.568 1.00 0.00 H new ATOM 8 N SER A 2 -33.203 -33.737 10.155 1.00 0.00 N ATOM 9 CA SER A 2 -32.951 -33.348 8.772 1.00 0.00 C ATOM 10 C SER A 2 -31.472 -33.497 8.427 1.00 0.00 C ATOM 11 O SER A 2 -30.624 -32.781 8.961 1.00 0.00 O ATOM 12 CB SER A 2 -33.399 -31.904 8.536 1.00 0.00 C ATOM 13 OG SER A 2 -32.850 -31.034 9.511 1.00 0.00 O ATOM 0 H SER A 2 -33.285 -32.955 10.805 1.00 0.00 H new ATOM 0 HA SER A 2 -33.526 -34.009 8.124 1.00 0.00 H new ATOM 0 HB2 SER A 2 -33.090 -31.582 7.542 1.00 0.00 H new ATOM 0 HB3 SER A 2 -34.487 -31.848 8.566 1.00 0.00 H new ATOM 0 HG SER A 2 -31.920 -31.288 9.690 1.00 0.00 H new ATOM 19 N SER A 3 -31.171 -34.431 7.532 1.00 0.00 N ATOM 20 CA SER A 3 -29.795 -34.678 7.117 1.00 0.00 C ATOM 21 C SER A 3 -29.121 -33.383 6.674 1.00 0.00 C ATOM 22 O SER A 3 -29.763 -32.495 6.116 1.00 0.00 O ATOM 23 CB SER A 3 -29.757 -35.700 5.980 1.00 0.00 C ATOM 24 OG SER A 3 -28.432 -35.908 5.525 1.00 0.00 O ATOM 0 H SER A 3 -31.862 -35.030 7.080 1.00 0.00 H new ATOM 0 HA SER A 3 -29.250 -35.078 7.973 1.00 0.00 H new ATOM 0 HB2 SER A 3 -30.180 -36.645 6.322 1.00 0.00 H new ATOM 0 HB3 SER A 3 -30.378 -35.353 5.154 1.00 0.00 H new ATOM 0 HG SER A 3 -28.435 -36.567 4.799 1.00 0.00 H new ATOM 30 N GLY A 4 -27.819 -33.283 6.928 1.00 0.00 N ATOM 31 CA GLY A 4 -27.078 -32.094 6.550 1.00 0.00 C ATOM 32 C GLY A 4 -25.980 -31.756 7.538 1.00 0.00 C ATOM 33 O GLY A 4 -26.209 -31.032 8.507 1.00 0.00 O ATOM 0 H GLY A 4 -27.265 -34.005 7.389 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -26.641 -32.241 5.562 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -27.765 -31.251 6.473 1.00 0.00 H new ATOM 37 N SER A 5 -24.784 -32.283 7.295 1.00 0.00 N ATOM 38 CA SER A 5 -23.647 -32.037 8.174 1.00 0.00 C ATOM 39 C SER A 5 -22.450 -31.519 7.383 1.00 0.00 C ATOM 40 O SER A 5 -21.633 -32.297 6.892 1.00 0.00 O ATOM 41 CB SER A 5 -23.265 -33.318 8.919 1.00 0.00 C ATOM 42 OG SER A 5 -22.318 -33.052 9.939 1.00 0.00 O ATOM 0 H SER A 5 -24.577 -32.883 6.497 1.00 0.00 H new ATOM 0 HA SER A 5 -23.938 -31.276 8.899 1.00 0.00 H new ATOM 0 HB2 SER A 5 -24.157 -33.768 9.355 1.00 0.00 H new ATOM 0 HB3 SER A 5 -22.853 -34.042 8.216 1.00 0.00 H new ATOM 0 HG SER A 5 -22.092 -33.886 10.401 1.00 0.00 H new ATOM 48 N SER A 6 -22.354 -30.199 7.264 1.00 0.00 N ATOM 49 CA SER A 6 -21.260 -29.575 6.530 1.00 0.00 C ATOM 50 C SER A 6 -21.290 -28.058 6.694 1.00 0.00 C ATOM 51 O SER A 6 -22.317 -27.419 6.471 1.00 0.00 O ATOM 52 CB SER A 6 -21.340 -29.940 5.046 1.00 0.00 C ATOM 53 OG SER A 6 -20.084 -29.773 4.412 1.00 0.00 O ATOM 0 H SER A 6 -23.021 -29.541 7.667 1.00 0.00 H new ATOM 0 HA SER A 6 -20.321 -29.949 6.939 1.00 0.00 H new ATOM 0 HB2 SER A 6 -21.670 -30.973 4.940 1.00 0.00 H new ATOM 0 HB3 SER A 6 -22.085 -29.315 4.554 1.00 0.00 H new ATOM 0 HG SER A 6 -20.161 -30.014 3.465 1.00 0.00 H new ATOM 59 N GLY A 7 -20.155 -27.489 7.087 1.00 0.00 N ATOM 60 CA GLY A 7 -20.072 -26.052 7.275 1.00 0.00 C ATOM 61 C GLY A 7 -19.845 -25.309 5.974 1.00 0.00 C ATOM 62 O GLY A 7 -19.765 -25.919 4.907 1.00 0.00 O ATOM 0 H GLY A 7 -19.291 -27.997 7.279 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -20.992 -25.696 7.737 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -19.260 -25.825 7.966 1.00 0.00 H new ATOM 66 N THR A 8 -19.742 -23.986 6.059 1.00 0.00 N ATOM 67 CA THR A 8 -19.526 -23.159 4.879 1.00 0.00 C ATOM 68 C THR A 8 -18.464 -22.097 5.140 1.00 0.00 C ATOM 69 O THR A 8 -18.387 -21.537 6.233 1.00 0.00 O ATOM 70 CB THR A 8 -20.828 -22.468 4.432 1.00 0.00 C ATOM 71 OG1 THR A 8 -21.842 -23.448 4.183 1.00 0.00 O ATOM 72 CG2 THR A 8 -20.597 -21.639 3.177 1.00 0.00 C ATOM 0 H THR A 8 -19.805 -23.465 6.933 1.00 0.00 H new ATOM 0 HA THR A 8 -19.185 -23.823 4.085 1.00 0.00 H new ATOM 0 HB THR A 8 -21.154 -21.804 5.232 1.00 0.00 H new ATOM 0 HG1 THR A 8 -22.667 -23.001 3.901 1.00 0.00 H new ATOM 0 HG21 THR A 8 -21.530 -21.161 2.880 1.00 0.00 H new ATOM 0 HG22 THR A 8 -19.846 -20.875 3.379 1.00 0.00 H new ATOM 0 HG23 THR A 8 -20.249 -22.287 2.372 1.00 0.00 H new ATOM 80 N GLY A 9 -17.647 -21.823 4.127 1.00 0.00 N ATOM 81 CA GLY A 9 -16.600 -20.827 4.267 1.00 0.00 C ATOM 82 C GLY A 9 -15.531 -20.957 3.201 1.00 0.00 C ATOM 83 O GLY A 9 -14.701 -21.866 3.249 1.00 0.00 O ATOM 0 H GLY A 9 -17.691 -22.273 3.213 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -17.041 -19.831 4.216 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -16.141 -20.922 5.251 1.00 0.00 H new ATOM 87 N LEU A 10 -15.549 -20.046 2.234 1.00 0.00 N ATOM 88 CA LEU A 10 -14.574 -20.063 1.149 1.00 0.00 C ATOM 89 C LEU A 10 -13.405 -19.131 1.452 1.00 0.00 C ATOM 90 O LEU A 10 -13.599 -18.008 1.916 1.00 0.00 O ATOM 91 CB LEU A 10 -15.239 -19.654 -0.167 1.00 0.00 C ATOM 92 CG LEU A 10 -16.010 -20.752 -0.899 1.00 0.00 C ATOM 93 CD1 LEU A 10 -16.906 -20.151 -1.971 1.00 0.00 C ATOM 94 CD2 LEU A 10 -15.050 -21.762 -1.510 1.00 0.00 C ATOM 0 H LEU A 10 -16.228 -19.287 2.179 1.00 0.00 H new ATOM 0 HA LEU A 10 -14.190 -21.079 1.055 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -15.924 -18.830 0.036 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -14.469 -19.271 -0.836 1.00 0.00 H new ATOM 0 HG LEU A 10 -16.640 -21.270 -0.176 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -17.447 -20.948 -2.482 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -17.618 -19.467 -1.509 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -16.296 -19.607 -2.692 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -15.617 -22.536 -2.027 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -14.394 -21.258 -2.220 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -14.450 -22.217 -0.722 1.00 0.00 H new ATOM 106 N ARG A 11 -12.193 -19.605 1.186 1.00 0.00 N ATOM 107 CA ARG A 11 -10.992 -18.815 1.430 1.00 0.00 C ATOM 108 C ARG A 11 -10.257 -18.526 0.124 1.00 0.00 C ATOM 109 O ARG A 11 -9.724 -19.424 -0.528 1.00 0.00 O ATOM 110 CB ARG A 11 -10.063 -19.545 2.401 1.00 0.00 C ATOM 111 CG ARG A 11 -10.584 -19.587 3.828 1.00 0.00 C ATOM 112 CD ARG A 11 -11.489 -20.788 4.056 1.00 0.00 C ATOM 113 NE ARG A 11 -10.781 -22.051 3.860 1.00 0.00 N ATOM 114 CZ ARG A 11 -11.219 -23.217 4.321 1.00 0.00 C ATOM 115 NH1 ARG A 11 -12.355 -23.281 5.001 1.00 0.00 N ATOM 116 NH2 ARG A 11 -10.519 -24.323 4.103 1.00 0.00 N ATOM 0 H ARG A 11 -12.016 -20.533 0.801 1.00 0.00 H new ATOM 0 HA ARG A 11 -11.295 -17.867 1.874 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -9.912 -20.565 2.048 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -9.088 -19.058 2.393 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -9.744 -19.626 4.522 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -11.133 -18.670 4.043 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -11.892 -20.751 5.068 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -12.337 -20.738 3.373 1.00 0.00 H new ATOM 0 HE ARG A 11 -9.903 -22.036 3.341 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -12.896 -22.433 5.172 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -12.688 -24.178 5.354 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -9.644 -24.278 3.581 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -10.856 -25.218 4.457 1.00 0.00 H new ATOM 130 N PRO A 12 -10.226 -17.243 -0.267 1.00 0.00 N ATOM 131 CA PRO A 12 -9.559 -16.807 -1.497 1.00 0.00 C ATOM 132 C PRO A 12 -8.041 -16.917 -1.404 1.00 0.00 C ATOM 133 O PRO A 12 -7.506 -17.449 -0.431 1.00 0.00 O ATOM 134 CB PRO A 12 -9.982 -15.342 -1.629 1.00 0.00 C ATOM 135 CG PRO A 12 -10.288 -14.909 -0.237 1.00 0.00 C ATOM 136 CD PRO A 12 -10.840 -16.121 0.462 1.00 0.00 C ATOM 0 HA PRO A 12 -9.836 -17.424 -2.352 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.186 -14.738 -2.066 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.853 -15.238 -2.276 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.391 -14.544 0.264 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.010 -14.093 -0.232 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -10.572 -16.133 1.518 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.928 -16.155 0.409 1.00 0.00 H new ATOM 144 N SER A 13 -7.352 -16.409 -2.421 1.00 0.00 N ATOM 145 CA SER A 13 -5.895 -16.454 -2.455 1.00 0.00 C ATOM 146 C SER A 13 -5.299 -15.145 -1.943 1.00 0.00 C ATOM 147 O SER A 13 -4.535 -15.133 -0.979 1.00 0.00 O ATOM 148 CB SER A 13 -5.405 -16.728 -3.878 1.00 0.00 C ATOM 149 OG SER A 13 -5.954 -15.797 -4.795 1.00 0.00 O ATOM 0 H SER A 13 -7.779 -15.962 -3.232 1.00 0.00 H new ATOM 0 HA SER A 13 -5.566 -17.263 -1.803 1.00 0.00 H new ATOM 0 HB2 SER A 13 -4.317 -16.674 -3.908 1.00 0.00 H new ATOM 0 HB3 SER A 13 -5.682 -17.740 -4.173 1.00 0.00 H new ATOM 0 HG SER A 13 -5.624 -15.993 -5.697 1.00 0.00 H new ATOM 155 N GLY A 14 -5.656 -14.044 -2.597 1.00 0.00 N ATOM 156 CA GLY A 14 -5.149 -12.745 -2.195 1.00 0.00 C ATOM 157 C GLY A 14 -5.842 -12.210 -0.958 1.00 0.00 C ATOM 158 O GLY A 14 -6.991 -11.772 -1.021 1.00 0.00 O ATOM 0 H GLY A 14 -6.287 -14.028 -3.398 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -4.078 -12.819 -2.004 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.279 -12.038 -3.015 1.00 0.00 H new ATOM 162 N THR A 15 -5.143 -12.245 0.173 1.00 0.00 N ATOM 163 CA THR A 15 -5.699 -11.762 1.430 1.00 0.00 C ATOM 164 C THR A 15 -4.898 -10.582 1.968 1.00 0.00 C ATOM 165 O THR A 15 -3.807 -10.756 2.512 1.00 0.00 O ATOM 166 CB THR A 15 -5.730 -12.875 2.495 1.00 0.00 C ATOM 167 OG1 THR A 15 -6.430 -14.017 1.989 1.00 0.00 O ATOM 168 CG2 THR A 15 -6.401 -12.386 3.769 1.00 0.00 C ATOM 0 H THR A 15 -4.191 -12.603 0.243 1.00 0.00 H new ATOM 0 HA THR A 15 -6.719 -11.440 1.221 1.00 0.00 H new ATOM 0 HB THR A 15 -4.702 -13.153 2.729 1.00 0.00 H new ATOM 0 HG1 THR A 15 -6.444 -14.721 2.671 1.00 0.00 H new ATOM 0 HG21 THR A 15 -6.411 -13.189 4.506 1.00 0.00 H new ATOM 0 HG22 THR A 15 -5.849 -11.535 4.167 1.00 0.00 H new ATOM 0 HG23 THR A 15 -7.425 -12.083 3.548 1.00 0.00 H new ATOM 176 N VAL A 16 -5.446 -9.381 1.815 1.00 0.00 N ATOM 177 CA VAL A 16 -4.783 -8.172 2.288 1.00 0.00 C ATOM 178 C VAL A 16 -5.063 -7.934 3.767 1.00 0.00 C ATOM 179 O VAL A 16 -6.189 -8.110 4.233 1.00 0.00 O ATOM 180 CB VAL A 16 -5.233 -6.936 1.487 1.00 0.00 C ATOM 181 CG1 VAL A 16 -5.006 -7.152 -0.002 1.00 0.00 C ATOM 182 CG2 VAL A 16 -6.693 -6.619 1.772 1.00 0.00 C ATOM 0 H VAL A 16 -6.348 -9.219 1.367 1.00 0.00 H new ATOM 0 HA VAL A 16 -3.713 -8.321 2.143 1.00 0.00 H new ATOM 0 HB VAL A 16 -4.632 -6.083 1.801 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -5.330 -6.268 -0.551 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -3.946 -7.326 -0.187 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -5.579 -8.017 -0.336 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -6.994 -5.743 1.198 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -7.312 -7.470 1.487 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -6.821 -6.417 2.835 1.00 0.00 H new ATOM 192 N SER A 17 -4.031 -7.533 4.502 1.00 0.00 N ATOM 193 CA SER A 17 -4.164 -7.274 5.931 1.00 0.00 C ATOM 194 C SER A 17 -3.649 -5.881 6.281 1.00 0.00 C ATOM 195 O SER A 17 -2.442 -5.643 6.316 1.00 0.00 O ATOM 196 CB SER A 17 -3.402 -8.329 6.735 1.00 0.00 C ATOM 197 OG SER A 17 -3.915 -9.626 6.490 1.00 0.00 O ATOM 0 H SER A 17 -3.093 -7.380 4.131 1.00 0.00 H new ATOM 0 HA SER A 17 -5.222 -7.326 6.188 1.00 0.00 H new ATOM 0 HB2 SER A 17 -2.345 -8.297 6.472 1.00 0.00 H new ATOM 0 HB3 SER A 17 -3.473 -8.101 7.799 1.00 0.00 H new ATOM 0 HG SER A 17 -3.410 -10.282 7.014 1.00 0.00 H new ATOM 203 N CYS A 18 -4.575 -4.963 6.539 1.00 0.00 N ATOM 204 CA CYS A 18 -4.217 -3.593 6.886 1.00 0.00 C ATOM 205 C CYS A 18 -4.297 -3.375 8.395 1.00 0.00 C ATOM 206 O CYS A 18 -5.353 -3.515 9.012 1.00 0.00 O ATOM 207 CB CYS A 18 -5.139 -2.606 6.168 1.00 0.00 C ATOM 208 SG CYS A 18 -4.864 -0.864 6.626 1.00 0.00 S ATOM 0 H CYS A 18 -5.579 -5.143 6.514 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.190 -3.420 6.566 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.002 -2.714 5.092 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.174 -2.869 6.385 1.00 0.00 H new ATOM 213 N PRO A 19 -3.154 -3.025 9.003 1.00 0.00 N ATOM 214 CA PRO A 19 -3.069 -2.779 10.446 1.00 0.00 C ATOM 215 C PRO A 19 -3.795 -1.505 10.861 1.00 0.00 C ATOM 216 O PRO A 19 -4.015 -1.263 12.049 1.00 0.00 O ATOM 217 CB PRO A 19 -1.564 -2.642 10.694 1.00 0.00 C ATOM 218 CG PRO A 19 -1.004 -2.196 9.387 1.00 0.00 C ATOM 219 CD PRO A 19 -1.858 -2.840 8.329 1.00 0.00 C ATOM 0 HA PRO A 19 -3.540 -3.575 11.023 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.357 -1.917 11.481 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -1.127 -3.589 11.010 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -1.030 -1.110 9.302 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.038 -2.499 9.285 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -1.951 -2.207 7.447 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -1.439 -3.790 7.997 1.00 0.00 H new ATOM 227 N ILE A 20 -4.166 -0.693 9.877 1.00 0.00 N ATOM 228 CA ILE A 20 -4.870 0.556 10.141 1.00 0.00 C ATOM 229 C ILE A 20 -6.345 0.305 10.433 1.00 0.00 C ATOM 230 O ILE A 20 -6.857 0.695 11.484 1.00 0.00 O ATOM 231 CB ILE A 20 -4.752 1.531 8.955 1.00 0.00 C ATOM 232 CG1 ILE A 20 -3.307 1.587 8.455 1.00 0.00 C ATOM 233 CG2 ILE A 20 -5.233 2.917 9.358 1.00 0.00 C ATOM 234 CD1 ILE A 20 -2.299 1.867 9.548 1.00 0.00 C ATOM 0 H ILE A 20 -3.991 -0.878 8.889 1.00 0.00 H new ATOM 0 HA ILE A 20 -4.400 1.003 11.017 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.384 1.171 8.143 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -3.059 0.639 7.978 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -3.225 2.359 7.690 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -5.143 3.594 8.509 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -6.276 2.864 9.671 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.625 3.287 10.183 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -1.297 1.892 9.121 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.521 2.829 10.010 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -2.352 1.082 10.302 1.00 0.00 H new ATOM 246 N CYS A 21 -7.024 -0.351 9.498 1.00 0.00 N ATOM 247 CA CYS A 21 -8.441 -0.657 9.655 1.00 0.00 C ATOM 248 C CYS A 21 -8.641 -2.111 10.071 1.00 0.00 C ATOM 249 O CYS A 21 -9.771 -2.569 10.240 1.00 0.00 O ATOM 250 CB CYS A 21 -9.191 -0.381 8.350 1.00 0.00 C ATOM 251 SG CYS A 21 -8.592 -1.351 6.929 1.00 0.00 S ATOM 0 H CYS A 21 -6.616 -0.681 8.623 1.00 0.00 H new ATOM 0 HA CYS A 21 -8.841 -0.015 10.440 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -10.250 -0.592 8.500 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -9.108 0.680 8.113 1.00 0.00 H new ATOM 256 N MET A 22 -7.536 -2.831 10.236 1.00 0.00 N ATOM 257 CA MET A 22 -7.590 -4.232 10.634 1.00 0.00 C ATOM 258 C MET A 22 -8.782 -4.935 9.993 1.00 0.00 C ATOM 259 O MET A 22 -9.500 -5.688 10.652 1.00 0.00 O ATOM 260 CB MET A 22 -7.674 -4.349 12.158 1.00 0.00 C ATOM 261 CG MET A 22 -8.860 -3.613 12.759 1.00 0.00 C ATOM 262 SD MET A 22 -8.791 -3.538 14.559 1.00 0.00 S ATOM 263 CE MET A 22 -9.650 -1.997 14.867 1.00 0.00 C ATOM 0 H MET A 22 -6.593 -2.467 10.100 1.00 0.00 H new ATOM 0 HA MET A 22 -6.677 -4.716 10.289 1.00 0.00 H new ATOM 0 HB2 MET A 22 -7.735 -5.403 12.431 1.00 0.00 H new ATOM 0 HB3 MET A 22 -6.755 -3.959 12.595 1.00 0.00 H new ATOM 0 HG2 MET A 22 -8.895 -2.600 12.358 1.00 0.00 H new ATOM 0 HG3 MET A 22 -9.782 -4.108 12.455 1.00 0.00 H new ATOM 0 HE1 MET A 22 -9.690 -1.811 15.940 1.00 0.00 H new ATOM 0 HE2 MET A 22 -9.120 -1.181 14.376 1.00 0.00 H new ATOM 0 HE3 MET A 22 -10.664 -2.060 14.472 1.00 0.00 H new ATOM 273 N ASP A 23 -8.988 -4.683 8.705 1.00 0.00 N ATOM 274 CA ASP A 23 -10.093 -5.292 7.974 1.00 0.00 C ATOM 275 C ASP A 23 -9.577 -6.152 6.824 1.00 0.00 C ATOM 276 O ASP A 23 -8.389 -6.132 6.506 1.00 0.00 O ATOM 277 CB ASP A 23 -11.034 -4.213 7.437 1.00 0.00 C ATOM 278 CG ASP A 23 -12.038 -3.751 8.475 1.00 0.00 C ATOM 279 OD1 ASP A 23 -12.598 -4.614 9.183 1.00 0.00 O ATOM 280 OD2 ASP A 23 -12.265 -2.527 8.579 1.00 0.00 O ATOM 0 H ASP A 23 -8.404 -4.061 8.146 1.00 0.00 H new ATOM 0 HA ASP A 23 -10.643 -5.932 8.664 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -10.447 -3.359 7.098 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -11.566 -4.599 6.568 1.00 0.00 H new ATOM 285 N GLY A 24 -10.479 -6.908 6.205 1.00 0.00 N ATOM 286 CA GLY A 24 -10.095 -7.765 5.099 1.00 0.00 C ATOM 287 C GLY A 24 -10.120 -7.040 3.768 1.00 0.00 C ATOM 288 O GLY A 24 -10.161 -5.810 3.724 1.00 0.00 O ATOM 0 H GLY A 24 -11.469 -6.942 6.450 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -9.093 -8.156 5.277 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -10.769 -8.621 5.056 1.00 0.00 H new ATOM 292 N TYR A 25 -10.092 -7.802 2.680 1.00 0.00 N ATOM 293 CA TYR A 25 -10.108 -7.224 1.342 1.00 0.00 C ATOM 294 C TYR A 25 -11.520 -6.807 0.945 1.00 0.00 C ATOM 295 O TYR A 25 -11.730 -5.722 0.402 1.00 0.00 O ATOM 296 CB TYR A 25 -9.555 -8.224 0.325 1.00 0.00 C ATOM 297 CG TYR A 25 -9.783 -7.816 -1.112 1.00 0.00 C ATOM 298 CD1 TYR A 25 -8.878 -6.995 -1.774 1.00 0.00 C ATOM 299 CD2 TYR A 25 -10.904 -8.250 -1.809 1.00 0.00 C ATOM 300 CE1 TYR A 25 -9.083 -6.618 -3.087 1.00 0.00 C ATOM 301 CE2 TYR A 25 -11.116 -7.879 -3.123 1.00 0.00 C ATOM 302 CZ TYR A 25 -10.203 -7.064 -3.757 1.00 0.00 C ATOM 303 OH TYR A 25 -10.411 -6.691 -5.066 1.00 0.00 O ATOM 0 H TYR A 25 -10.058 -8.821 2.699 1.00 0.00 H new ATOM 0 HA TYR A 25 -9.475 -6.336 1.350 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -8.485 -8.346 0.494 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -10.018 -9.196 0.496 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -7.999 -6.646 -1.253 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -11.622 -8.888 -1.315 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -8.371 -5.978 -3.586 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -11.992 -8.226 -3.650 1.00 0.00 H new ATOM 0 HH TYR A 25 -11.244 -7.091 -5.392 1.00 0.00 H new ATOM 313 N SER A 26 -12.487 -7.677 1.220 1.00 0.00 N ATOM 314 CA SER A 26 -13.880 -7.402 0.889 1.00 0.00 C ATOM 315 C SER A 26 -14.387 -6.178 1.647 1.00 0.00 C ATOM 316 O SER A 26 -15.190 -5.403 1.128 1.00 0.00 O ATOM 317 CB SER A 26 -14.753 -8.615 1.215 1.00 0.00 C ATOM 318 OG SER A 26 -14.649 -8.964 2.585 1.00 0.00 O ATOM 0 H SER A 26 -12.331 -8.578 1.671 1.00 0.00 H new ATOM 0 HA SER A 26 -13.940 -7.197 -0.180 1.00 0.00 H new ATOM 0 HB2 SER A 26 -15.792 -8.396 0.970 1.00 0.00 H new ATOM 0 HB3 SER A 26 -14.452 -9.461 0.597 1.00 0.00 H new ATOM 0 HG SER A 26 -15.217 -9.741 2.769 1.00 0.00 H new ATOM 324 N GLU A 27 -13.911 -6.013 2.877 1.00 0.00 N ATOM 325 CA GLU A 27 -14.316 -4.884 3.707 1.00 0.00 C ATOM 326 C GLU A 27 -13.741 -3.578 3.167 1.00 0.00 C ATOM 327 O GLU A 27 -14.346 -2.515 3.309 1.00 0.00 O ATOM 328 CB GLU A 27 -13.861 -5.096 5.152 1.00 0.00 C ATOM 329 CG GLU A 27 -14.881 -5.826 6.010 1.00 0.00 C ATOM 330 CD GLU A 27 -14.443 -5.952 7.456 1.00 0.00 C ATOM 331 OE1 GLU A 27 -13.308 -6.414 7.695 1.00 0.00 O ATOM 332 OE2 GLU A 27 -15.236 -5.586 8.350 1.00 0.00 O ATOM 0 H GLU A 27 -13.245 -6.646 3.321 1.00 0.00 H new ATOM 0 HA GLU A 27 -15.404 -4.819 3.682 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -12.929 -5.661 5.151 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -13.647 -4.127 5.603 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -15.832 -5.296 5.967 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -15.052 -6.821 5.598 1.00 0.00 H new ATOM 339 N ILE A 28 -12.568 -3.666 2.548 1.00 0.00 N ATOM 340 CA ILE A 28 -11.911 -2.491 1.987 1.00 0.00 C ATOM 341 C ILE A 28 -12.511 -2.119 0.636 1.00 0.00 C ATOM 342 O ILE A 28 -12.852 -0.961 0.394 1.00 0.00 O ATOM 343 CB ILE A 28 -10.397 -2.720 1.818 1.00 0.00 C ATOM 344 CG1 ILE A 28 -9.726 -2.869 3.185 1.00 0.00 C ATOM 345 CG2 ILE A 28 -9.772 -1.574 1.038 1.00 0.00 C ATOM 346 CD1 ILE A 28 -8.430 -3.647 3.140 1.00 0.00 C ATOM 0 H ILE A 28 -12.053 -4.538 2.422 1.00 0.00 H new ATOM 0 HA ILE A 28 -12.071 -1.674 2.690 1.00 0.00 H new ATOM 0 HB ILE A 28 -10.244 -3.642 1.257 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -9.531 -1.878 3.595 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -10.416 -3.367 3.867 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -8.702 -1.750 0.927 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -10.234 -1.510 0.053 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -9.932 -0.639 1.575 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -8.010 -3.713 4.144 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -8.621 -4.651 2.760 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -7.723 -3.139 2.484 1.00 0.00 H new ATOM 358 N VAL A 29 -12.640 -3.109 -0.242 1.00 0.00 N ATOM 359 CA VAL A 29 -13.202 -2.887 -1.568 1.00 0.00 C ATOM 360 C VAL A 29 -14.686 -2.545 -1.486 1.00 0.00 C ATOM 361 O VAL A 29 -15.214 -1.825 -2.333 1.00 0.00 O ATOM 362 CB VAL A 29 -13.020 -4.122 -2.469 1.00 0.00 C ATOM 363 CG1 VAL A 29 -11.553 -4.516 -2.546 1.00 0.00 C ATOM 364 CG2 VAL A 29 -13.866 -5.281 -1.962 1.00 0.00 C ATOM 0 H VAL A 29 -12.362 -4.073 -0.058 1.00 0.00 H new ATOM 0 HA VAL A 29 -12.662 -2.046 -2.004 1.00 0.00 H new ATOM 0 HB VAL A 29 -13.356 -3.869 -3.474 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -11.444 -5.391 -3.187 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -10.975 -3.689 -2.959 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -11.186 -4.751 -1.547 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -13.725 -6.145 -2.611 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -13.563 -5.536 -0.947 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -14.917 -4.993 -1.965 1.00 0.00 H new ATOM 374 N GLN A 30 -15.351 -3.065 -0.461 1.00 0.00 N ATOM 375 CA GLN A 30 -16.775 -2.815 -0.268 1.00 0.00 C ATOM 376 C GLN A 30 -17.023 -1.366 0.137 1.00 0.00 C ATOM 377 O GLN A 30 -17.609 -0.592 -0.619 1.00 0.00 O ATOM 378 CB GLN A 30 -17.341 -3.758 0.795 1.00 0.00 C ATOM 379 CG GLN A 30 -18.800 -3.493 1.128 1.00 0.00 C ATOM 380 CD GLN A 30 -19.739 -3.918 0.017 1.00 0.00 C ATOM 381 OE1 GLN A 30 -19.302 -4.314 -1.064 1.00 0.00 O ATOM 382 NE2 GLN A 30 -21.039 -3.837 0.277 1.00 0.00 N ATOM 0 H GLN A 30 -14.927 -3.662 0.249 1.00 0.00 H new ATOM 0 HA GLN A 30 -17.282 -3.001 -1.215 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -17.237 -4.786 0.449 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -16.747 -3.666 1.704 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -19.062 -4.024 2.043 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -18.936 -2.430 1.327 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -21.357 -3.503 1.187 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -21.719 -4.109 -0.433 1.00 0.00 H new ATOM 391 N ASN A 31 -16.572 -1.006 1.334 1.00 0.00 N ATOM 392 CA ASN A 31 -16.747 0.351 1.840 1.00 0.00 C ATOM 393 C ASN A 31 -16.466 1.379 0.748 1.00 0.00 C ATOM 394 O ASN A 31 -17.099 2.432 0.695 1.00 0.00 O ATOM 395 CB ASN A 31 -15.823 0.595 3.035 1.00 0.00 C ATOM 396 CG ASN A 31 -15.318 2.023 3.094 1.00 0.00 C ATOM 397 OD1 ASN A 31 -14.213 2.322 2.640 1.00 0.00 O ATOM 398 ND2 ASN A 31 -16.127 2.914 3.655 1.00 0.00 N ATOM 0 H ASN A 31 -16.083 -1.634 1.972 1.00 0.00 H new ATOM 0 HA ASN A 31 -17.783 0.462 2.161 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -16.357 0.363 3.957 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -14.974 -0.086 2.979 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -15.841 3.891 3.723 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -17.034 2.622 4.018 1.00 0.00 H new ATOM 405 N GLY A 32 -15.511 1.064 -0.122 1.00 0.00 N ATOM 406 CA GLY A 32 -15.163 1.970 -1.201 1.00 0.00 C ATOM 407 C GLY A 32 -13.745 2.494 -1.084 1.00 0.00 C ATOM 408 O GLY A 32 -13.531 3.698 -0.937 1.00 0.00 O ATOM 0 H GLY A 32 -14.972 0.198 -0.099 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -15.279 1.456 -2.155 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -15.858 2.810 -1.205 1.00 0.00 H new ATOM 412 N ARG A 33 -12.774 1.589 -1.146 1.00 0.00 N ATOM 413 CA ARG A 33 -11.370 1.966 -1.043 1.00 0.00 C ATOM 414 C ARG A 33 -10.505 1.096 -1.950 1.00 0.00 C ATOM 415 O ARG A 33 -10.921 0.018 -2.375 1.00 0.00 O ATOM 416 CB ARG A 33 -10.892 1.845 0.405 1.00 0.00 C ATOM 417 CG ARG A 33 -11.275 3.031 1.275 1.00 0.00 C ATOM 418 CD ARG A 33 -10.566 2.989 2.619 1.00 0.00 C ATOM 419 NE ARG A 33 -11.196 2.048 3.541 1.00 0.00 N ATOM 420 CZ ARG A 33 -12.223 2.361 4.322 1.00 0.00 C ATOM 421 NH1 ARG A 33 -12.734 3.584 4.293 1.00 0.00 N ATOM 422 NH2 ARG A 33 -12.742 1.449 5.135 1.00 0.00 N ATOM 0 H ARG A 33 -12.934 0.589 -1.267 1.00 0.00 H new ATOM 0 HA ARG A 33 -11.274 3.003 -1.364 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -11.308 0.936 0.841 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -9.808 1.735 0.413 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -11.024 3.958 0.759 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -12.354 3.035 1.432 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -9.523 2.708 2.470 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -10.567 3.985 3.061 1.00 0.00 H new ATOM 0 HE ARG A 33 -10.827 1.098 3.588 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -12.338 4.287 3.669 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -13.523 3.821 4.894 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -12.352 0.507 5.160 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -13.531 1.690 5.735 1.00 0.00 H new ATOM 436 N LEU A 34 -9.299 1.572 -2.244 1.00 0.00 N ATOM 437 CA LEU A 34 -8.375 0.838 -3.101 1.00 0.00 C ATOM 438 C LEU A 34 -7.322 0.111 -2.270 1.00 0.00 C ATOM 439 O LEU A 34 -7.121 0.422 -1.095 1.00 0.00 O ATOM 440 CB LEU A 34 -7.695 1.791 -4.085 1.00 0.00 C ATOM 441 CG LEU A 34 -8.404 1.988 -5.426 1.00 0.00 C ATOM 442 CD1 LEU A 34 -7.871 3.223 -6.135 1.00 0.00 C ATOM 443 CD2 LEU A 34 -8.239 0.755 -6.303 1.00 0.00 C ATOM 0 H LEU A 34 -8.939 2.463 -1.901 1.00 0.00 H new ATOM 0 HA LEU A 34 -8.947 0.096 -3.659 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -7.591 2.764 -3.605 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -6.688 1.423 -4.280 1.00 0.00 H new ATOM 0 HG LEU A 34 -9.467 2.134 -5.235 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -8.387 3.347 -7.087 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -8.041 4.102 -5.513 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -6.802 3.107 -6.314 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -8.750 0.913 -7.253 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -7.179 0.578 -6.486 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -8.670 -0.110 -5.799 1.00 0.00 H new ATOM 455 N ILE A 35 -6.652 -0.855 -2.888 1.00 0.00 N ATOM 456 CA ILE A 35 -5.617 -1.623 -2.206 1.00 0.00 C ATOM 457 C ILE A 35 -4.225 -1.156 -2.617 1.00 0.00 C ATOM 458 O ILE A 35 -3.818 -1.317 -3.768 1.00 0.00 O ATOM 459 CB ILE A 35 -5.748 -3.129 -2.500 1.00 0.00 C ATOM 460 CG1 ILE A 35 -7.119 -3.641 -2.054 1.00 0.00 C ATOM 461 CG2 ILE A 35 -4.637 -3.903 -1.807 1.00 0.00 C ATOM 462 CD1 ILE A 35 -7.475 -3.257 -0.634 1.00 0.00 C ATOM 0 H ILE A 35 -6.807 -1.125 -3.859 1.00 0.00 H new ATOM 0 HA ILE A 35 -5.753 -1.456 -1.137 1.00 0.00 H new ATOM 0 HB ILE A 35 -5.656 -3.283 -3.575 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -7.881 -3.251 -2.729 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -7.139 -4.727 -2.144 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -4.744 -4.966 -2.025 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -3.670 -3.554 -2.169 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -4.700 -3.745 -0.730 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -8.460 -3.653 -0.386 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -6.734 -3.670 0.051 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -7.488 -2.171 -0.543 1.00 0.00 H new ATOM 474 N VAL A 36 -3.497 -0.577 -1.667 1.00 0.00 N ATOM 475 CA VAL A 36 -2.149 -0.088 -1.929 1.00 0.00 C ATOM 476 C VAL A 36 -1.118 -0.856 -1.110 1.00 0.00 C ATOM 477 O VAL A 36 -1.464 -1.570 -0.169 1.00 0.00 O ATOM 478 CB VAL A 36 -2.025 1.414 -1.611 1.00 0.00 C ATOM 479 CG1 VAL A 36 -2.911 2.231 -2.538 1.00 0.00 C ATOM 480 CG2 VAL A 36 -2.373 1.681 -0.155 1.00 0.00 C ATOM 0 H VAL A 36 -3.818 -0.435 -0.709 1.00 0.00 H new ATOM 0 HA VAL A 36 -1.956 -0.244 -2.990 1.00 0.00 H new ATOM 0 HB VAL A 36 -0.991 1.718 -1.775 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -2.810 3.290 -2.298 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -2.609 2.063 -3.572 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -3.950 1.927 -2.409 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -2.280 2.747 0.052 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -3.397 1.362 0.039 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -1.692 1.126 0.490 1.00 0.00 H new ATOM 490 N SER A 37 0.152 -0.705 -1.474 1.00 0.00 N ATOM 491 CA SER A 37 1.234 -1.387 -0.775 1.00 0.00 C ATOM 492 C SER A 37 2.455 -0.481 -0.649 1.00 0.00 C ATOM 493 O SER A 37 2.510 0.595 -1.246 1.00 0.00 O ATOM 494 CB SER A 37 1.614 -2.673 -1.511 1.00 0.00 C ATOM 495 OG SER A 37 1.833 -2.427 -2.890 1.00 0.00 O ATOM 0 H SER A 37 0.456 -0.116 -2.249 1.00 0.00 H new ATOM 0 HA SER A 37 0.885 -1.639 0.226 1.00 0.00 H new ATOM 0 HB2 SER A 37 2.514 -3.097 -1.067 1.00 0.00 H new ATOM 0 HB3 SER A 37 0.821 -3.412 -1.392 1.00 0.00 H new ATOM 0 HG SER A 37 2.076 -3.264 -3.337 1.00 0.00 H new ATOM 501 N THR A 38 3.434 -0.923 0.135 1.00 0.00 N ATOM 502 CA THR A 38 4.654 -0.153 0.342 1.00 0.00 C ATOM 503 C THR A 38 5.892 -0.998 0.061 1.00 0.00 C ATOM 504 O THR A 38 5.835 -2.226 0.092 1.00 0.00 O ATOM 505 CB THR A 38 4.736 0.393 1.780 1.00 0.00 C ATOM 506 OG1 THR A 38 4.544 -0.670 2.720 1.00 0.00 O ATOM 507 CG2 THR A 38 3.690 1.474 2.008 1.00 0.00 C ATOM 0 H THR A 38 3.405 -1.810 0.637 1.00 0.00 H new ATOM 0 HA THR A 38 4.622 0.684 -0.356 1.00 0.00 H new ATOM 0 HB THR A 38 5.724 0.829 1.924 1.00 0.00 H new ATOM 0 HG1 THR A 38 4.934 -0.418 3.583 1.00 0.00 H new ATOM 0 HG21 THR A 38 3.767 1.845 3.030 1.00 0.00 H new ATOM 0 HG22 THR A 38 3.857 2.295 1.311 1.00 0.00 H new ATOM 0 HG23 THR A 38 2.696 1.058 1.847 1.00 0.00 H new ATOM 515 N GLU A 39 7.008 -0.330 -0.213 1.00 0.00 N ATOM 516 CA GLU A 39 8.260 -1.021 -0.500 1.00 0.00 C ATOM 517 C GLU A 39 8.856 -1.618 0.771 1.00 0.00 C ATOM 518 O GLU A 39 9.765 -2.446 0.715 1.00 0.00 O ATOM 519 CB GLU A 39 9.262 -0.061 -1.145 1.00 0.00 C ATOM 520 CG GLU A 39 9.385 1.268 -0.419 1.00 0.00 C ATOM 521 CD GLU A 39 10.697 1.971 -0.706 1.00 0.00 C ATOM 522 OE1 GLU A 39 10.883 2.438 -1.849 1.00 0.00 O ATOM 523 OE2 GLU A 39 11.539 2.053 0.213 1.00 0.00 O ATOM 0 H GLU A 39 7.071 0.688 -0.242 1.00 0.00 H new ATOM 0 HA GLU A 39 8.046 -1.832 -1.196 1.00 0.00 H new ATOM 0 HB2 GLU A 39 10.241 -0.539 -1.178 1.00 0.00 H new ATOM 0 HB3 GLU A 39 8.963 0.124 -2.177 1.00 0.00 H new ATOM 0 HG2 GLU A 39 8.559 1.916 -0.712 1.00 0.00 H new ATOM 0 HG3 GLU A 39 9.294 1.101 0.654 1.00 0.00 H new ATOM 530 N CYS A 40 8.337 -1.192 1.918 1.00 0.00 N ATOM 531 CA CYS A 40 8.816 -1.681 3.204 1.00 0.00 C ATOM 532 C CYS A 40 8.374 -3.124 3.436 1.00 0.00 C ATOM 533 O CYS A 40 8.998 -3.860 4.200 1.00 0.00 O ATOM 534 CB CYS A 40 8.302 -0.791 4.337 1.00 0.00 C ATOM 535 SG CYS A 40 6.554 -1.069 4.766 1.00 0.00 S ATOM 0 H CYS A 40 7.583 -0.508 1.982 1.00 0.00 H new ATOM 0 HA CYS A 40 9.905 -1.650 3.193 1.00 0.00 H new ATOM 0 HB2 CYS A 40 8.914 -0.960 5.223 1.00 0.00 H new ATOM 0 HB3 CYS A 40 8.434 0.253 4.053 1.00 0.00 H new ATOM 540 N GLY A 41 7.294 -3.520 2.771 1.00 0.00 N ATOM 541 CA GLY A 41 6.787 -4.872 2.917 1.00 0.00 C ATOM 542 C GLY A 41 5.506 -4.926 3.726 1.00 0.00 C ATOM 543 O GLY A 41 5.216 -5.931 4.377 1.00 0.00 O ATOM 0 H GLY A 41 6.761 -2.929 2.133 1.00 0.00 H new ATOM 0 HA2 GLY A 41 6.608 -5.298 1.930 1.00 0.00 H new ATOM 0 HA3 GLY A 41 7.544 -5.491 3.399 1.00 0.00 H new ATOM 547 N HIS A 42 4.737 -3.842 3.688 1.00 0.00 N ATOM 548 CA HIS A 42 3.480 -3.770 4.424 1.00 0.00 C ATOM 549 C HIS A 42 2.333 -3.367 3.503 1.00 0.00 C ATOM 550 O HIS A 42 2.515 -2.575 2.578 1.00 0.00 O ATOM 551 CB HIS A 42 3.597 -2.773 5.578 1.00 0.00 C ATOM 552 CG HIS A 42 4.316 -3.321 6.772 1.00 0.00 C ATOM 553 ND1 HIS A 42 5.130 -2.554 7.579 1.00 0.00 N ATOM 554 CD2 HIS A 42 4.337 -4.569 7.297 1.00 0.00 C ATOM 555 CE1 HIS A 42 5.622 -3.307 8.546 1.00 0.00 C ATOM 556 NE2 HIS A 42 5.156 -4.534 8.398 1.00 0.00 N ATOM 0 H HIS A 42 4.963 -3.002 3.155 1.00 0.00 H new ATOM 0 HA HIS A 42 3.267 -4.760 4.828 1.00 0.00 H new ATOM 0 HB2 HIS A 42 4.119 -1.883 5.227 1.00 0.00 H new ATOM 0 HB3 HIS A 42 2.598 -2.459 5.879 1.00 0.00 H new ATOM 0 HD2 HIS A 42 3.808 -5.432 6.920 1.00 0.00 H new ATOM 0 HE1 HIS A 42 6.292 -2.976 9.326 1.00 0.00 H new ATOM 0 HE2 HIS A 42 5.370 -5.327 9.003 1.00 0.00 H new ATOM 564 N VAL A 43 1.151 -3.919 3.761 1.00 0.00 N ATOM 565 CA VAL A 43 -0.026 -3.617 2.955 1.00 0.00 C ATOM 566 C VAL A 43 -0.952 -2.646 3.678 1.00 0.00 C ATOM 567 O VAL A 43 -1.123 -2.723 4.895 1.00 0.00 O ATOM 568 CB VAL A 43 -0.810 -4.895 2.607 1.00 0.00 C ATOM 569 CG1 VAL A 43 -2.052 -4.556 1.797 1.00 0.00 C ATOM 570 CG2 VAL A 43 0.076 -5.875 1.853 1.00 0.00 C ATOM 0 H VAL A 43 0.984 -4.577 4.522 1.00 0.00 H new ATOM 0 HA VAL A 43 0.330 -3.156 2.034 1.00 0.00 H new ATOM 0 HB VAL A 43 -1.129 -5.368 3.536 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -2.593 -5.472 1.560 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -2.695 -3.894 2.377 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -1.759 -4.059 0.872 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -0.495 -6.773 1.615 1.00 0.00 H new ATOM 0 HG22 VAL A 43 0.427 -5.413 0.930 1.00 0.00 H new ATOM 0 HG23 VAL A 43 0.932 -6.143 2.473 1.00 0.00 H new ATOM 580 N PHE A 44 -1.550 -1.732 2.921 1.00 0.00 N ATOM 581 CA PHE A 44 -2.460 -0.744 3.489 1.00 0.00 C ATOM 582 C PHE A 44 -3.555 -0.376 2.492 1.00 0.00 C ATOM 583 O PHE A 44 -3.598 -0.900 1.378 1.00 0.00 O ATOM 584 CB PHE A 44 -1.690 0.511 3.904 1.00 0.00 C ATOM 585 CG PHE A 44 -0.518 0.226 4.800 1.00 0.00 C ATOM 586 CD1 PHE A 44 0.724 -0.072 4.263 1.00 0.00 C ATOM 587 CD2 PHE A 44 -0.659 0.256 6.178 1.00 0.00 C ATOM 588 CE1 PHE A 44 1.805 -0.334 5.085 1.00 0.00 C ATOM 589 CE2 PHE A 44 0.418 -0.004 7.004 1.00 0.00 C ATOM 590 CZ PHE A 44 1.651 -0.301 6.457 1.00 0.00 C ATOM 0 H PHE A 44 -1.421 -1.655 1.912 1.00 0.00 H new ATOM 0 HA PHE A 44 -2.928 -1.183 4.370 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -1.337 1.024 3.009 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -2.370 1.193 4.414 1.00 0.00 H new ATOM 0 HD1 PHE A 44 0.849 -0.100 3.191 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -1.621 0.485 6.611 1.00 0.00 H new ATOM 0 HE1 PHE A 44 2.768 -0.564 4.654 1.00 0.00 H new ATOM 0 HE2 PHE A 44 0.296 0.025 8.077 1.00 0.00 H new ATOM 0 HZ PHE A 44 2.493 -0.507 7.101 1.00 0.00 H new ATOM 600 N CYS A 45 -4.439 0.527 2.901 1.00 0.00 N ATOM 601 CA CYS A 45 -5.536 0.966 2.046 1.00 0.00 C ATOM 602 C CYS A 45 -5.212 2.306 1.391 1.00 0.00 C ATOM 603 O CYS A 45 -4.187 2.921 1.685 1.00 0.00 O ATOM 604 CB CYS A 45 -6.828 1.081 2.857 1.00 0.00 C ATOM 605 SG CYS A 45 -7.300 -0.450 3.725 1.00 0.00 S ATOM 0 H CYS A 45 -4.418 0.970 3.820 1.00 0.00 H new ATOM 0 HA CYS A 45 -5.673 0.222 1.262 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -6.715 1.881 3.589 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -7.639 1.372 2.189 1.00 0.00 H new ATOM 610 N SER A 46 -6.094 2.752 0.503 1.00 0.00 N ATOM 611 CA SER A 46 -5.902 4.017 -0.197 1.00 0.00 C ATOM 612 C SER A 46 -5.955 5.190 0.777 1.00 0.00 C ATOM 613 O SER A 46 -5.104 6.078 0.742 1.00 0.00 O ATOM 614 CB SER A 46 -6.966 4.192 -1.282 1.00 0.00 C ATOM 615 OG SER A 46 -8.153 4.752 -0.746 1.00 0.00 O ATOM 0 H SER A 46 -6.949 2.256 0.251 1.00 0.00 H new ATOM 0 HA SER A 46 -4.917 3.999 -0.664 1.00 0.00 H new ATOM 0 HB2 SER A 46 -6.581 4.836 -2.073 1.00 0.00 H new ATOM 0 HB3 SER A 46 -7.189 3.227 -1.737 1.00 0.00 H new ATOM 0 HG SER A 46 -8.187 5.709 -0.956 1.00 0.00 H new ATOM 621 N GLN A 47 -6.961 5.185 1.646 1.00 0.00 N ATOM 622 CA GLN A 47 -7.126 6.249 2.629 1.00 0.00 C ATOM 623 C GLN A 47 -6.218 6.022 3.833 1.00 0.00 C ATOM 624 O GLN A 47 -5.390 6.870 4.168 1.00 0.00 O ATOM 625 CB GLN A 47 -8.585 6.330 3.084 1.00 0.00 C ATOM 626 CG GLN A 47 -9.456 7.188 2.181 1.00 0.00 C ATOM 627 CD GLN A 47 -9.235 6.899 0.709 1.00 0.00 C ATOM 628 OE1 GLN A 47 -8.143 7.112 0.181 1.00 0.00 O ATOM 629 NE2 GLN A 47 -10.272 6.412 0.038 1.00 0.00 N ATOM 0 H GLN A 47 -7.673 4.456 1.689 1.00 0.00 H new ATOM 0 HA GLN A 47 -6.847 7.191 2.158 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -9.000 5.323 3.126 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -8.620 6.732 4.097 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -10.504 7.019 2.427 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -9.248 8.240 2.376 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -11.159 6.251 0.516 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -10.182 6.199 -0.955 1.00 0.00 H new ATOM 638 N CYS A 48 -6.379 4.874 4.482 1.00 0.00 N ATOM 639 CA CYS A 48 -5.574 4.535 5.649 1.00 0.00 C ATOM 640 C CYS A 48 -4.160 5.092 5.515 1.00 0.00 C ATOM 641 O CYS A 48 -3.743 5.954 6.290 1.00 0.00 O ATOM 642 CB CYS A 48 -5.522 3.018 5.836 1.00 0.00 C ATOM 643 SG CYS A 48 -7.146 2.248 6.130 1.00 0.00 S ATOM 0 H CYS A 48 -7.060 4.162 4.219 1.00 0.00 H new ATOM 0 HA CYS A 48 -6.041 4.986 6.525 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -5.074 2.569 4.950 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -4.866 2.789 6.676 1.00 0.00 H new ATOM 648 N LEU A 49 -3.425 4.593 4.527 1.00 0.00 N ATOM 649 CA LEU A 49 -2.057 5.040 4.290 1.00 0.00 C ATOM 650 C LEU A 49 -2.003 6.552 4.100 1.00 0.00 C ATOM 651 O LEU A 49 -1.117 7.223 4.629 1.00 0.00 O ATOM 652 CB LEU A 49 -1.477 4.339 3.060 1.00 0.00 C ATOM 653 CG LEU A 49 0.030 4.494 2.848 1.00 0.00 C ATOM 654 CD1 LEU A 49 0.790 4.086 4.100 1.00 0.00 C ATOM 655 CD2 LEU A 49 0.487 3.672 1.652 1.00 0.00 C ATOM 0 H LEU A 49 -3.754 3.879 3.877 1.00 0.00 H new ATOM 0 HA LEU A 49 -1.460 4.781 5.164 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -1.706 3.276 3.130 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -1.989 4.718 2.175 1.00 0.00 H new ATOM 0 HG LEU A 49 0.243 5.543 2.645 1.00 0.00 H new ATOM 0 HD11 LEU A 49 1.860 4.203 3.930 1.00 0.00 H new ATOM 0 HD12 LEU A 49 0.484 4.718 4.934 1.00 0.00 H new ATOM 0 HD13 LEU A 49 0.572 3.044 4.335 1.00 0.00 H new ATOM 0 HD21 LEU A 49 1.562 3.794 1.516 1.00 0.00 H new ATOM 0 HD22 LEU A 49 0.260 2.620 1.826 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -0.033 4.012 0.757 1.00 0.00 H new ATOM 667 N ARG A 50 -2.958 7.083 3.343 1.00 0.00 N ATOM 668 CA ARG A 50 -3.020 8.516 3.084 1.00 0.00 C ATOM 669 C ARG A 50 -3.047 9.304 4.391 1.00 0.00 C ATOM 670 O ARG A 50 -2.266 10.236 4.581 1.00 0.00 O ATOM 671 CB ARG A 50 -4.256 8.852 2.248 1.00 0.00 C ATOM 672 CG ARG A 50 -4.062 10.045 1.326 1.00 0.00 C ATOM 673 CD ARG A 50 -3.553 9.615 -0.041 1.00 0.00 C ATOM 674 NE ARG A 50 -2.138 9.254 -0.009 1.00 0.00 N ATOM 675 CZ ARG A 50 -1.562 8.456 -0.902 1.00 0.00 C ATOM 676 NH1 ARG A 50 -2.277 7.938 -1.891 1.00 0.00 N ATOM 677 NH2 ARG A 50 -0.269 8.174 -0.806 1.00 0.00 N ATOM 0 H ARG A 50 -3.699 6.542 2.898 1.00 0.00 H new ATOM 0 HA ARG A 50 -2.126 8.798 2.528 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -4.527 7.982 1.650 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -5.093 9.053 2.917 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -5.007 10.576 1.213 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -3.356 10.743 1.776 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -4.136 8.765 -0.394 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -3.705 10.424 -0.755 1.00 0.00 H new ATOM 0 HE ARG A 50 -1.560 9.635 0.740 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -3.271 8.152 -1.968 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -1.833 7.326 -2.575 1.00 0.00 H new ATOM 0 HH21 ARG A 50 0.284 8.570 -0.046 1.00 0.00 H new ATOM 0 HH22 ARG A 50 0.172 7.561 -1.492 1.00 0.00 H new ATOM 691 N ASP A 51 -3.951 8.923 5.286 1.00 0.00 N ATOM 692 CA ASP A 51 -4.080 9.593 6.575 1.00 0.00 C ATOM 693 C ASP A 51 -2.825 9.392 7.420 1.00 0.00 C ATOM 694 O ASP A 51 -2.513 10.205 8.289 1.00 0.00 O ATOM 695 CB ASP A 51 -5.304 9.068 7.326 1.00 0.00 C ATOM 696 CG ASP A 51 -5.860 10.082 8.307 1.00 0.00 C ATOM 697 OD1 ASP A 51 -6.465 11.076 7.853 1.00 0.00 O ATOM 698 OD2 ASP A 51 -5.690 9.883 9.528 1.00 0.00 O ATOM 0 H ASP A 51 -4.605 8.154 5.143 1.00 0.00 H new ATOM 0 HA ASP A 51 -4.206 10.660 6.391 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -6.079 8.798 6.608 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -5.035 8.158 7.862 1.00 0.00 H new ATOM 703 N SER A 52 -2.110 8.302 7.158 1.00 0.00 N ATOM 704 CA SER A 52 -0.892 7.992 7.897 1.00 0.00 C ATOM 705 C SER A 52 0.309 8.712 7.292 1.00 0.00 C ATOM 706 O SER A 52 1.325 8.919 7.959 1.00 0.00 O ATOM 707 CB SER A 52 -0.645 6.482 7.904 1.00 0.00 C ATOM 708 OG SER A 52 -1.478 5.834 8.850 1.00 0.00 O ATOM 0 H SER A 52 -2.353 7.620 6.440 1.00 0.00 H new ATOM 0 HA SER A 52 -1.021 8.337 8.923 1.00 0.00 H new ATOM 0 HB2 SER A 52 -0.832 6.075 6.910 1.00 0.00 H new ATOM 0 HB3 SER A 52 0.401 6.282 8.138 1.00 0.00 H new ATOM 0 HG SER A 52 -1.303 4.870 8.834 1.00 0.00 H new ATOM 714 N LEU A 53 0.187 9.092 6.025 1.00 0.00 N ATOM 715 CA LEU A 53 1.262 9.790 5.328 1.00 0.00 C ATOM 716 C LEU A 53 1.423 11.210 5.860 1.00 0.00 C ATOM 717 O LEU A 53 2.537 11.663 6.125 1.00 0.00 O ATOM 718 CB LEU A 53 0.983 9.824 3.825 1.00 0.00 C ATOM 719 CG LEU A 53 2.211 9.841 2.915 1.00 0.00 C ATOM 720 CD1 LEU A 53 2.864 8.468 2.874 1.00 0.00 C ATOM 721 CD2 LEU A 53 1.830 10.294 1.513 1.00 0.00 C ATOM 0 H LEU A 53 -0.646 8.929 5.459 1.00 0.00 H new ATOM 0 HA LEU A 53 2.191 9.248 5.506 1.00 0.00 H new ATOM 0 HB2 LEU A 53 0.377 8.955 3.568 1.00 0.00 H new ATOM 0 HB3 LEU A 53 0.382 10.707 3.607 1.00 0.00 H new ATOM 0 HG LEU A 53 2.931 10.551 3.322 1.00 0.00 H new ATOM 0 HD11 LEU A 53 3.736 8.499 2.221 1.00 0.00 H new ATOM 0 HD12 LEU A 53 3.173 8.182 3.879 1.00 0.00 H new ATOM 0 HD13 LEU A 53 2.151 7.737 2.492 1.00 0.00 H new ATOM 0 HD21 LEU A 53 2.717 10.300 0.879 1.00 0.00 H new ATOM 0 HD22 LEU A 53 1.091 9.609 1.097 1.00 0.00 H new ATOM 0 HD23 LEU A 53 1.409 11.298 1.557 1.00 0.00 H new ATOM 733 N LYS A 54 0.304 11.909 6.016 1.00 0.00 N ATOM 734 CA LYS A 54 0.319 13.277 6.519 1.00 0.00 C ATOM 735 C LYS A 54 0.608 13.303 8.016 1.00 0.00 C ATOM 736 O LYS A 54 1.406 14.110 8.490 1.00 0.00 O ATOM 737 CB LYS A 54 -1.020 13.962 6.235 1.00 0.00 C ATOM 738 CG LYS A 54 -2.210 13.251 6.856 1.00 0.00 C ATOM 739 CD LYS A 54 -3.514 13.666 6.195 1.00 0.00 C ATOM 740 CE LYS A 54 -4.026 14.985 6.754 1.00 0.00 C ATOM 741 NZ LYS A 54 -5.142 15.537 5.937 1.00 0.00 N ATOM 0 H LYS A 54 -0.626 11.550 5.801 1.00 0.00 H new ATOM 0 HA LYS A 54 1.113 13.818 6.004 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -0.982 14.985 6.610 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -1.166 14.023 5.157 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -2.080 12.173 6.762 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -2.254 13.475 7.922 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -3.365 13.759 5.119 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -4.264 12.889 6.347 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -4.365 14.838 7.780 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -3.210 15.706 6.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -5.463 16.436 6.350 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -4.812 15.701 4.965 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -5.931 14.860 5.925 1.00 0.00 H new ATOM 755 N ASN A 55 -0.045 12.413 8.756 1.00 0.00 N ATOM 756 CA ASN A 55 0.143 12.333 10.200 1.00 0.00 C ATOM 757 C ASN A 55 1.604 12.062 10.544 1.00 0.00 C ATOM 758 O ASN A 55 2.285 12.911 11.119 1.00 0.00 O ATOM 759 CB ASN A 55 -0.744 11.236 10.791 1.00 0.00 C ATOM 760 CG ASN A 55 -2.151 11.723 11.082 1.00 0.00 C ATOM 761 OD1 ASN A 55 -2.412 12.925 11.096 1.00 0.00 O ATOM 762 ND2 ASN A 55 -3.064 10.787 11.315 1.00 0.00 N ATOM 0 H ASN A 55 -0.709 11.737 8.379 1.00 0.00 H new ATOM 0 HA ASN A 55 -0.141 13.292 10.632 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -0.789 10.396 10.097 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -0.293 10.865 11.712 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -4.028 11.054 11.516 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -2.801 9.802 11.293 1.00 0.00 H new ATOM 769 N ALA A 56 2.080 10.873 10.188 1.00 0.00 N ATOM 770 CA ALA A 56 3.460 10.491 10.456 1.00 0.00 C ATOM 771 C ALA A 56 4.330 10.668 9.216 1.00 0.00 C ATOM 772 O ALA A 56 3.845 11.068 8.158 1.00 0.00 O ATOM 773 CB ALA A 56 3.524 9.052 10.946 1.00 0.00 C ATOM 0 H ALA A 56 1.529 10.158 9.713 1.00 0.00 H new ATOM 0 HA ALA A 56 3.847 11.147 11.236 1.00 0.00 H new ATOM 0 HB1 ALA A 56 4.561 8.780 11.142 1.00 0.00 H new ATOM 0 HB2 ALA A 56 2.943 8.954 11.863 1.00 0.00 H new ATOM 0 HB3 ALA A 56 3.113 8.390 10.184 1.00 0.00 H new ATOM 779 N ASN A 57 5.618 10.369 9.354 1.00 0.00 N ATOM 780 CA ASN A 57 6.555 10.497 8.244 1.00 0.00 C ATOM 781 C ASN A 57 6.932 9.127 7.690 1.00 0.00 C ATOM 782 O ASN A 57 7.019 8.938 6.476 1.00 0.00 O ATOM 783 CB ASN A 57 7.814 11.241 8.696 1.00 0.00 C ATOM 784 CG ASN A 57 9.017 10.921 7.830 1.00 0.00 C ATOM 785 OD1 ASN A 57 9.886 10.141 8.219 1.00 0.00 O ATOM 786 ND2 ASN A 57 9.072 11.524 6.648 1.00 0.00 N ATOM 0 H ASN A 57 6.036 10.037 10.223 1.00 0.00 H new ATOM 0 HA ASN A 57 6.068 11.067 7.453 1.00 0.00 H new ATOM 0 HB2 ASN A 57 7.627 12.315 8.671 1.00 0.00 H new ATOM 0 HB3 ASN A 57 8.035 10.980 9.731 1.00 0.00 H new ATOM 0 HD21 ASN A 57 9.857 11.348 6.022 1.00 0.00 H new ATOM 0 HD22 ASN A 57 8.329 12.163 6.367 1.00 0.00 H new ATOM 793 N THR A 58 7.154 8.172 8.588 1.00 0.00 N ATOM 794 CA THR A 58 7.522 6.819 8.190 1.00 0.00 C ATOM 795 C THR A 58 6.344 5.863 8.337 1.00 0.00 C ATOM 796 O THR A 58 5.315 6.214 8.914 1.00 0.00 O ATOM 797 CB THR A 58 8.705 6.290 9.023 1.00 0.00 C ATOM 798 OG1 THR A 58 8.402 6.384 10.419 1.00 0.00 O ATOM 799 CG2 THR A 58 9.973 7.074 8.720 1.00 0.00 C ATOM 0 H THR A 58 7.085 8.311 9.596 1.00 0.00 H new ATOM 0 HA THR A 58 7.818 6.868 7.142 1.00 0.00 H new ATOM 0 HB THR A 58 8.870 5.246 8.757 1.00 0.00 H new ATOM 0 HG1 THR A 58 9.231 6.517 10.925 1.00 0.00 H new ATOM 0 HG21 THR A 58 10.795 6.683 9.320 1.00 0.00 H new ATOM 0 HG22 THR A 58 10.217 6.976 7.662 1.00 0.00 H new ATOM 0 HG23 THR A 58 9.817 8.126 8.961 1.00 0.00 H new ATOM 807 N CYS A 59 6.502 4.652 7.813 1.00 0.00 N ATOM 808 CA CYS A 59 5.452 3.644 7.887 1.00 0.00 C ATOM 809 C CYS A 59 4.876 3.560 9.297 1.00 0.00 C ATOM 810 O CYS A 59 5.602 3.547 10.292 1.00 0.00 O ATOM 811 CB CYS A 59 5.996 2.278 7.464 1.00 0.00 C ATOM 812 SG CYS A 59 4.745 0.954 7.438 1.00 0.00 S ATOM 0 H CYS A 59 7.348 4.345 7.332 1.00 0.00 H new ATOM 0 HA CYS A 59 4.654 3.937 7.205 1.00 0.00 H new ATOM 0 HB2 CYS A 59 6.437 2.366 6.471 1.00 0.00 H new ATOM 0 HB3 CYS A 59 6.798 1.992 8.144 1.00 0.00 H new ATOM 817 N PRO A 60 3.539 3.500 9.388 1.00 0.00 N ATOM 818 CA PRO A 60 2.836 3.415 10.672 1.00 0.00 C ATOM 819 C PRO A 60 3.040 2.068 11.357 1.00 0.00 C ATOM 820 O PRO A 60 2.455 1.798 12.406 1.00 0.00 O ATOM 821 CB PRO A 60 1.366 3.601 10.284 1.00 0.00 C ATOM 822 CG PRO A 60 1.289 3.151 8.866 1.00 0.00 C ATOM 823 CD PRO A 60 2.611 3.511 8.245 1.00 0.00 C ATOM 0 HA PRO A 60 3.200 4.154 11.386 1.00 0.00 H new ATOM 0 HB2 PRO A 60 0.710 3.010 10.923 1.00 0.00 H new ATOM 0 HB3 PRO A 60 1.058 4.642 10.386 1.00 0.00 H new ATOM 0 HG2 PRO A 60 1.109 2.078 8.806 1.00 0.00 H new ATOM 0 HG3 PRO A 60 0.467 3.641 8.345 1.00 0.00 H new ATOM 0 HD2 PRO A 60 2.906 2.791 7.481 1.00 0.00 H new ATOM 0 HD3 PRO A 60 2.576 4.489 7.765 1.00 0.00 H new ATOM 831 N THR A 61 3.874 1.225 10.757 1.00 0.00 N ATOM 832 CA THR A 61 4.155 -0.094 11.309 1.00 0.00 C ATOM 833 C THR A 61 5.638 -0.255 11.622 1.00 0.00 C ATOM 834 O THR A 61 6.036 -0.296 12.787 1.00 0.00 O ATOM 835 CB THR A 61 3.723 -1.212 10.341 1.00 0.00 C ATOM 836 OG1 THR A 61 2.439 -0.909 9.785 1.00 0.00 O ATOM 837 CG2 THR A 61 3.669 -2.554 11.054 1.00 0.00 C ATOM 0 H THR A 61 4.367 1.432 9.888 1.00 0.00 H new ATOM 0 HA THR A 61 3.580 -0.179 12.231 1.00 0.00 H new ATOM 0 HB THR A 61 4.460 -1.274 9.540 1.00 0.00 H new ATOM 0 HG1 THR A 61 2.172 -1.623 9.170 1.00 0.00 H new ATOM 0 HG21 THR A 61 3.362 -3.328 10.350 1.00 0.00 H new ATOM 0 HG22 THR A 61 4.655 -2.795 11.451 1.00 0.00 H new ATOM 0 HG23 THR A 61 2.951 -2.502 11.873 1.00 0.00 H new ATOM 845 N CYS A 62 6.453 -0.344 10.576 1.00 0.00 N ATOM 846 CA CYS A 62 7.894 -0.499 10.739 1.00 0.00 C ATOM 847 C CYS A 62 8.567 0.854 10.945 1.00 0.00 C ATOM 848 O CYS A 62 9.651 0.939 11.523 1.00 0.00 O ATOM 849 CB CYS A 62 8.494 -1.200 9.519 1.00 0.00 C ATOM 850 SG CYS A 62 8.067 -0.418 7.929 1.00 0.00 S ATOM 0 H CYS A 62 6.140 -0.311 9.606 1.00 0.00 H new ATOM 0 HA CYS A 62 8.071 -1.111 11.624 1.00 0.00 H new ATOM 0 HB2 CYS A 62 9.579 -1.221 9.622 1.00 0.00 H new ATOM 0 HB3 CYS A 62 8.155 -2.236 9.505 1.00 0.00 H new ATOM 855 N ARG A 63 7.917 1.911 10.469 1.00 0.00 N ATOM 856 CA ARG A 63 8.453 3.261 10.599 1.00 0.00 C ATOM 857 C ARG A 63 9.789 3.387 9.874 1.00 0.00 C ATOM 858 O ARG A 63 10.696 4.081 10.336 1.00 0.00 O ATOM 859 CB ARG A 63 8.625 3.623 12.075 1.00 0.00 C ATOM 860 CG ARG A 63 7.357 3.454 12.896 1.00 0.00 C ATOM 861 CD ARG A 63 7.371 4.340 14.132 1.00 0.00 C ATOM 862 NE ARG A 63 7.963 3.665 15.283 1.00 0.00 N ATOM 863 CZ ARG A 63 7.297 2.822 16.064 1.00 0.00 C ATOM 864 NH1 ARG A 63 6.022 2.551 15.817 1.00 0.00 N ATOM 865 NH2 ARG A 63 7.905 2.246 17.093 1.00 0.00 N ATOM 0 H ARG A 63 7.018 1.859 9.990 1.00 0.00 H new ATOM 0 HA ARG A 63 7.745 3.953 10.142 1.00 0.00 H new ATOM 0 HB2 ARG A 63 9.411 3.001 12.504 1.00 0.00 H new ATOM 0 HB3 ARG A 63 8.961 4.657 12.150 1.00 0.00 H new ATOM 0 HG2 ARG A 63 6.490 3.698 12.282 1.00 0.00 H new ATOM 0 HG3 ARG A 63 7.253 2.411 13.196 1.00 0.00 H new ATOM 0 HD2 ARG A 63 7.931 5.251 13.919 1.00 0.00 H new ATOM 0 HD3 ARG A 63 6.352 4.641 14.373 1.00 0.00 H new ATOM 0 HE ARG A 63 8.942 3.851 15.499 1.00 0.00 H new ATOM 0 HH11 ARG A 63 5.551 2.990 15.026 1.00 0.00 H new ATOM 0 HH12 ARG A 63 5.513 1.903 16.418 1.00 0.00 H new ATOM 0 HH21 ARG A 63 8.886 2.450 17.286 1.00 0.00 H new ATOM 0 HH22 ARG A 63 7.392 1.599 17.692 1.00 0.00 H new ATOM 879 N LYS A 64 9.904 2.713 8.734 1.00 0.00 N ATOM 880 CA LYS A 64 11.128 2.750 7.943 1.00 0.00 C ATOM 881 C LYS A 64 11.075 3.870 6.910 1.00 0.00 C ATOM 882 O LYS A 64 9.999 4.258 6.454 1.00 0.00 O ATOM 883 CB LYS A 64 11.349 1.406 7.244 1.00 0.00 C ATOM 884 CG LYS A 64 12.793 1.160 6.843 1.00 0.00 C ATOM 885 CD LYS A 64 12.951 -0.167 6.119 1.00 0.00 C ATOM 886 CE LYS A 64 13.164 -1.313 7.097 1.00 0.00 C ATOM 887 NZ LYS A 64 13.242 -2.628 6.402 1.00 0.00 N ATOM 0 H LYS A 64 9.164 2.134 8.338 1.00 0.00 H new ATOM 0 HA LYS A 64 11.962 2.943 8.618 1.00 0.00 H new ATOM 0 HB2 LYS A 64 11.023 0.604 7.906 1.00 0.00 H new ATOM 0 HB3 LYS A 64 10.721 1.361 6.354 1.00 0.00 H new ATOM 0 HG2 LYS A 64 13.136 1.970 6.199 1.00 0.00 H new ATOM 0 HG3 LYS A 64 13.425 1.169 7.731 1.00 0.00 H new ATOM 0 HD2 LYS A 64 12.064 -0.362 5.516 1.00 0.00 H new ATOM 0 HD3 LYS A 64 13.796 -0.110 5.433 1.00 0.00 H new ATOM 0 HE2 LYS A 64 14.082 -1.144 7.659 1.00 0.00 H new ATOM 0 HE3 LYS A 64 12.347 -1.331 7.818 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 13.387 -3.383 7.103 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 12.356 -2.801 5.886 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 14.037 -2.620 5.732 1.00 0.00 H new ATOM 901 N LYS A 65 12.243 4.386 6.541 1.00 0.00 N ATOM 902 CA LYS A 65 12.330 5.460 5.559 1.00 0.00 C ATOM 903 C LYS A 65 11.511 5.127 4.315 1.00 0.00 C ATOM 904 O LYS A 65 11.946 4.351 3.464 1.00 0.00 O ATOM 905 CB LYS A 65 13.790 5.706 5.171 1.00 0.00 C ATOM 906 CG LYS A 65 14.521 6.641 6.118 1.00 0.00 C ATOM 907 CD LYS A 65 14.473 8.079 5.629 1.00 0.00 C ATOM 908 CE LYS A 65 13.340 8.853 6.285 1.00 0.00 C ATOM 909 NZ LYS A 65 12.902 10.007 5.452 1.00 0.00 N ATOM 0 H LYS A 65 13.143 4.077 6.908 1.00 0.00 H new ATOM 0 HA LYS A 65 11.922 6.365 6.009 1.00 0.00 H new ATOM 0 HB2 LYS A 65 14.315 4.751 5.139 1.00 0.00 H new ATOM 0 HB3 LYS A 65 13.825 6.122 4.164 1.00 0.00 H new ATOM 0 HG2 LYS A 65 14.074 6.578 7.110 1.00 0.00 H new ATOM 0 HG3 LYS A 65 15.559 6.323 6.215 1.00 0.00 H new ATOM 0 HD2 LYS A 65 15.422 8.569 5.844 1.00 0.00 H new ATOM 0 HD3 LYS A 65 14.345 8.092 4.547 1.00 0.00 H new ATOM 0 HE2 LYS A 65 12.495 8.186 6.454 1.00 0.00 H new ATOM 0 HE3 LYS A 65 13.663 9.212 7.262 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 12.514 10.751 6.066 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 13.716 10.383 4.924 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 12.170 9.694 4.783 1.00 0.00 H new ATOM 923 N ILE A 66 10.327 5.720 4.217 1.00 0.00 N ATOM 924 CA ILE A 66 9.450 5.489 3.076 1.00 0.00 C ATOM 925 C ILE A 66 9.122 6.795 2.360 1.00 0.00 C ATOM 926 O ILE A 66 8.048 7.364 2.547 1.00 0.00 O ATOM 927 CB ILE A 66 8.136 4.808 3.504 1.00 0.00 C ATOM 928 CG1 ILE A 66 7.530 5.532 4.708 1.00 0.00 C ATOM 929 CG2 ILE A 66 8.381 3.342 3.829 1.00 0.00 C ATOM 930 CD1 ILE A 66 6.062 5.234 4.916 1.00 0.00 C ATOM 0 H ILE A 66 9.952 6.364 4.914 1.00 0.00 H new ATOM 0 HA ILE A 66 9.987 4.829 2.395 1.00 0.00 H new ATOM 0 HB ILE A 66 7.429 4.863 2.677 1.00 0.00 H new ATOM 0 HG12 ILE A 66 8.080 5.250 5.606 1.00 0.00 H new ATOM 0 HG13 ILE A 66 7.660 6.607 4.579 1.00 0.00 H new ATOM 0 HG21 ILE A 66 7.443 2.874 4.130 1.00 0.00 H new ATOM 0 HG22 ILE A 66 8.773 2.835 2.948 1.00 0.00 H new ATOM 0 HG23 ILE A 66 9.102 3.265 4.643 1.00 0.00 H new ATOM 0 HD11 ILE A 66 5.699 5.781 5.786 1.00 0.00 H new ATOM 0 HD12 ILE A 66 5.500 5.542 4.034 1.00 0.00 H new ATOM 0 HD13 ILE A 66 5.927 4.164 5.077 1.00 0.00 H new ATOM 942 N ASN A 67 10.056 7.263 1.538 1.00 0.00 N ATOM 943 CA ASN A 67 9.866 8.502 0.792 1.00 0.00 C ATOM 944 C ASN A 67 9.840 8.234 -0.709 1.00 0.00 C ATOM 945 O ASN A 67 10.872 7.952 -1.319 1.00 0.00 O ATOM 946 CB ASN A 67 10.979 9.498 1.125 1.00 0.00 C ATOM 947 CG ASN A 67 11.133 9.716 2.618 1.00 0.00 C ATOM 948 OD1 ASN A 67 11.578 8.827 3.344 1.00 0.00 O ATOM 949 ND2 ASN A 67 10.764 10.903 3.083 1.00 0.00 N ATOM 0 H ASN A 67 10.951 6.803 1.372 1.00 0.00 H new ATOM 0 HA ASN A 67 8.906 8.929 1.083 1.00 0.00 H new ATOM 0 HB2 ASN A 67 11.922 9.136 0.714 1.00 0.00 H new ATOM 0 HB3 ASN A 67 10.766 10.451 0.642 1.00 0.00 H new ATOM 0 HD21 ASN A 67 10.844 11.108 4.079 1.00 0.00 H new ATOM 0 HD22 ASN A 67 10.400 11.610 2.444 1.00 0.00 H new ATOM 956 N HIS A 68 8.653 8.326 -1.301 1.00 0.00 N ATOM 957 CA HIS A 68 8.492 8.095 -2.732 1.00 0.00 C ATOM 958 C HIS A 68 7.952 9.342 -3.426 1.00 0.00 C ATOM 959 O HIS A 68 6.844 9.794 -3.139 1.00 0.00 O ATOM 960 CB HIS A 68 7.553 6.914 -2.977 1.00 0.00 C ATOM 961 CG HIS A 68 6.300 6.964 -2.157 1.00 0.00 C ATOM 962 ND1 HIS A 68 5.088 7.386 -2.660 1.00 0.00 N ATOM 963 CD2 HIS A 68 6.076 6.642 -0.862 1.00 0.00 C ATOM 964 CE1 HIS A 68 4.172 7.322 -1.710 1.00 0.00 C ATOM 965 NE2 HIS A 68 4.747 6.873 -0.608 1.00 0.00 N ATOM 0 H HIS A 68 7.789 8.559 -0.812 1.00 0.00 H new ATOM 0 HA HIS A 68 9.472 7.863 -3.150 1.00 0.00 H new ATOM 0 HB2 HIS A 68 7.285 6.887 -4.033 1.00 0.00 H new ATOM 0 HB3 HIS A 68 8.084 5.987 -2.758 1.00 0.00 H new ATOM 0 HD2 HIS A 68 6.807 6.272 -0.159 1.00 0.00 H new ATOM 0 HE1 HIS A 68 3.131 7.591 -1.816 1.00 0.00 H new ATOM 0 HE2 HIS A 68 4.279 6.723 0.286 1.00 0.00 H new ATOM 973 N LYS A 69 8.743 9.893 -4.340 1.00 0.00 N ATOM 974 CA LYS A 69 8.346 11.087 -5.077 1.00 0.00 C ATOM 975 C LYS A 69 7.070 10.836 -5.873 1.00 0.00 C ATOM 976 O LYS A 69 7.094 10.043 -6.813 1.00 0.00 O ATOM 977 CB LYS A 69 9.469 11.528 -6.018 1.00 0.00 C ATOM 978 CG LYS A 69 9.084 12.683 -6.926 1.00 0.00 C ATOM 979 CD LYS A 69 10.022 12.795 -8.115 1.00 0.00 C ATOM 980 CE LYS A 69 9.650 11.811 -9.214 1.00 0.00 C ATOM 981 NZ LYS A 69 10.559 11.920 -10.388 1.00 0.00 N ATOM 0 H LYS A 69 9.664 9.531 -4.588 1.00 0.00 H new ATOM 0 HA LYS A 69 8.153 11.881 -4.356 1.00 0.00 H new ATOM 0 HB2 LYS A 69 10.336 11.817 -5.424 1.00 0.00 H new ATOM 0 HB3 LYS A 69 9.771 10.680 -6.632 1.00 0.00 H new ATOM 0 HG2 LYS A 69 8.062 12.544 -7.279 1.00 0.00 H new ATOM 0 HG3 LYS A 69 9.101 13.614 -6.359 1.00 0.00 H new ATOM 0 HD2 LYS A 69 9.992 13.811 -8.509 1.00 0.00 H new ATOM 0 HD3 LYS A 69 11.046 12.610 -7.791 1.00 0.00 H new ATOM 0 HE2 LYS A 69 9.687 10.796 -8.820 1.00 0.00 H new ATOM 0 HE3 LYS A 69 8.623 11.993 -9.532 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 10.272 11.233 -11.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 10.505 12.882 -10.780 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 11.536 11.721 -10.091 1.00 0.00 H new TER 995 LYS A 69 HETATM 996 ZN ZN A 201 -6.978 0.068 6.012 1.00 0.00 ZN HETATM 997 ZN ZN A 401 6.114 -0.933 6.963 1.00 0.00 ZN