USER MOD reduce.3.24.130724 H: found=0, std=0, add=495, rem=0, adj=17 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 9:sc= 1.02 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 -54:sc= 0.00357 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 9:sc= 0.645 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 X(o=0,f=0) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 100:sc= 1.26 USER MOD Single : A 46 SER OG : rot -179:sc= -1 USER MOD Single : A 47 GLN : amide:sc= -0.3 K(o=-0.3,f=-1.8!) USER MOD Single : A 52 SER OG : rot 100:sc= -0.878 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 ASN : amide:sc= -2.79! C(o=-2.8!,f=-8.4!) USER MOD Single : A 57 ASN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 58 THR OG1 : rot -150:sc= -0.725 USER MOD Single : A 61 THR OG1 : rot 180:sc= 0 USER MOD Single : A 64 LYS NZ :NH3+ -131:sc= -1.27 (180deg=-3.78!) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 ASN : amide:sc= -0.0176 X(o=-0.018,f=-0.018) USER MOD Single : A 68 HIS : no HD1:sc= -0.267 K(o=-0.27,f=-2.3!) USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -33.329 -26.662 4.024 1.00 0.00 N ATOM 2 CA GLY A 1 -32.377 -26.027 3.132 1.00 0.00 C ATOM 3 C GLY A 1 -31.489 -27.029 2.422 1.00 0.00 C ATOM 4 O GLY A 1 -30.920 -27.920 3.053 1.00 0.00 O ATOM 0 H1 GLY A 1 -33.912 -25.934 4.485 1.00 0.00 H new ATOM 0 H2 GLY A 1 -33.941 -27.302 3.479 1.00 0.00 H new ATOM 0 H3 GLY A 1 -32.817 -27.205 4.748 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -32.916 -25.436 2.392 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -31.756 -25.335 3.701 1.00 0.00 H new ATOM 8 N SER A 2 -31.370 -26.885 1.107 1.00 0.00 N ATOM 9 CA SER A 2 -30.548 -27.788 0.310 1.00 0.00 C ATOM 10 C SER A 2 -29.959 -27.065 -0.898 1.00 0.00 C ATOM 11 O SER A 2 -30.690 -26.569 -1.756 1.00 0.00 O ATOM 12 CB SER A 2 -31.376 -28.988 -0.154 1.00 0.00 C ATOM 13 OG SER A 2 -32.253 -28.626 -1.207 1.00 0.00 O ATOM 0 H SER A 2 -31.832 -26.151 0.570 1.00 0.00 H new ATOM 0 HA SER A 2 -29.728 -28.140 0.936 1.00 0.00 H new ATOM 0 HB2 SER A 2 -30.712 -29.785 -0.488 1.00 0.00 H new ATOM 0 HB3 SER A 2 -31.952 -29.382 0.683 1.00 0.00 H new ATOM 0 HG SER A 2 -32.040 -27.720 -1.513 1.00 0.00 H new ATOM 19 N SER A 3 -28.633 -27.009 -0.957 1.00 0.00 N ATOM 20 CA SER A 3 -27.944 -26.343 -2.056 1.00 0.00 C ATOM 21 C SER A 3 -26.438 -26.572 -1.971 1.00 0.00 C ATOM 22 O SER A 3 -25.898 -26.836 -0.898 1.00 0.00 O ATOM 23 CB SER A 3 -28.246 -24.843 -2.041 1.00 0.00 C ATOM 24 OG SER A 3 -27.660 -24.217 -0.914 1.00 0.00 O ATOM 0 H SER A 3 -28.014 -27.417 -0.257 1.00 0.00 H new ATOM 0 HA SER A 3 -28.306 -26.769 -2.991 1.00 0.00 H new ATOM 0 HB2 SER A 3 -27.868 -24.383 -2.954 1.00 0.00 H new ATOM 0 HB3 SER A 3 -29.325 -24.686 -2.028 1.00 0.00 H new ATOM 0 HG SER A 3 -27.866 -23.259 -0.928 1.00 0.00 H new ATOM 30 N GLY A 4 -25.764 -26.467 -3.113 1.00 0.00 N ATOM 31 CA GLY A 4 -24.327 -26.665 -3.148 1.00 0.00 C ATOM 32 C GLY A 4 -23.922 -28.051 -2.689 1.00 0.00 C ATOM 33 O GLY A 4 -24.479 -29.051 -3.142 1.00 0.00 O ATOM 0 H GLY A 4 -26.188 -26.248 -4.014 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -23.965 -26.502 -4.163 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -23.845 -25.920 -2.514 1.00 0.00 H new ATOM 37 N SER A 5 -22.947 -28.113 -1.787 1.00 0.00 N ATOM 38 CA SER A 5 -22.463 -29.388 -1.271 1.00 0.00 C ATOM 39 C SER A 5 -21.481 -29.172 -0.123 1.00 0.00 C ATOM 40 O SER A 5 -20.375 -28.673 -0.324 1.00 0.00 O ATOM 41 CB SER A 5 -21.793 -30.193 -2.386 1.00 0.00 C ATOM 42 OG SER A 5 -21.441 -31.491 -1.938 1.00 0.00 O ATOM 0 H SER A 5 -22.477 -27.295 -1.399 1.00 0.00 H new ATOM 0 HA SER A 5 -23.319 -29.947 -0.894 1.00 0.00 H new ATOM 0 HB2 SER A 5 -22.467 -30.270 -3.239 1.00 0.00 H new ATOM 0 HB3 SER A 5 -20.901 -29.670 -2.731 1.00 0.00 H new ATOM 0 HG SER A 5 -21.016 -31.986 -2.670 1.00 0.00 H new ATOM 48 N SER A 6 -21.896 -29.552 1.081 1.00 0.00 N ATOM 49 CA SER A 6 -21.056 -29.397 2.263 1.00 0.00 C ATOM 50 C SER A 6 -19.738 -30.148 2.095 1.00 0.00 C ATOM 51 O SER A 6 -19.700 -31.376 2.141 1.00 0.00 O ATOM 52 CB SER A 6 -21.789 -29.904 3.506 1.00 0.00 C ATOM 53 OG SER A 6 -21.206 -29.385 4.689 1.00 0.00 O ATOM 0 H SER A 6 -22.809 -29.969 1.264 1.00 0.00 H new ATOM 0 HA SER A 6 -20.837 -28.336 2.386 1.00 0.00 H new ATOM 0 HB2 SER A 6 -22.839 -29.614 3.457 1.00 0.00 H new ATOM 0 HB3 SER A 6 -21.760 -30.993 3.530 1.00 0.00 H new ATOM 0 HG SER A 6 -21.694 -29.722 5.469 1.00 0.00 H new ATOM 59 N GLY A 7 -18.658 -29.397 1.900 1.00 0.00 N ATOM 60 CA GLY A 7 -17.352 -30.008 1.728 1.00 0.00 C ATOM 61 C GLY A 7 -16.331 -29.480 2.716 1.00 0.00 C ATOM 62 O GLY A 7 -16.680 -29.073 3.824 1.00 0.00 O ATOM 0 H GLY A 7 -18.664 -28.378 1.858 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -17.441 -31.088 1.845 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -16.999 -29.825 0.713 1.00 0.00 H new ATOM 66 N THR A 8 -15.063 -29.489 2.316 1.00 0.00 N ATOM 67 CA THR A 8 -13.987 -29.012 3.175 1.00 0.00 C ATOM 68 C THR A 8 -12.800 -28.528 2.352 1.00 0.00 C ATOM 69 O THR A 8 -12.714 -28.791 1.153 1.00 0.00 O ATOM 70 CB THR A 8 -13.512 -30.111 4.144 1.00 0.00 C ATOM 71 OG1 THR A 8 -13.040 -31.243 3.406 1.00 0.00 O ATOM 72 CG2 THR A 8 -14.638 -30.538 5.073 1.00 0.00 C ATOM 0 H THR A 8 -14.756 -29.822 1.402 1.00 0.00 H new ATOM 0 HA THR A 8 -14.389 -28.179 3.752 1.00 0.00 H new ATOM 0 HB THR A 8 -12.699 -29.706 4.747 1.00 0.00 H new ATOM 0 HG1 THR A 8 -12.738 -31.937 4.029 1.00 0.00 H new ATOM 0 HG21 THR A 8 -14.278 -31.315 5.748 1.00 0.00 H new ATOM 0 HG22 THR A 8 -14.975 -29.680 5.654 1.00 0.00 H new ATOM 0 HG23 THR A 8 -15.469 -30.926 4.483 1.00 0.00 H new ATOM 80 N GLY A 9 -11.883 -27.818 3.003 1.00 0.00 N ATOM 81 CA GLY A 9 -10.711 -27.309 2.314 1.00 0.00 C ATOM 82 C GLY A 9 -10.607 -25.799 2.386 1.00 0.00 C ATOM 83 O GLY A 9 -11.025 -25.095 1.465 1.00 0.00 O ATOM 0 H GLY A 9 -11.931 -27.586 3.995 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -9.816 -27.753 2.750 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -10.744 -27.618 1.269 1.00 0.00 H new ATOM 87 N LEU A 10 -10.050 -25.297 3.483 1.00 0.00 N ATOM 88 CA LEU A 10 -9.894 -23.859 3.673 1.00 0.00 C ATOM 89 C LEU A 10 -8.608 -23.360 3.021 1.00 0.00 C ATOM 90 O LEU A 10 -7.665 -24.126 2.820 1.00 0.00 O ATOM 91 CB LEU A 10 -9.887 -23.520 5.164 1.00 0.00 C ATOM 92 CG LEU A 10 -8.516 -23.497 5.842 1.00 0.00 C ATOM 93 CD1 LEU A 10 -8.597 -22.789 7.185 1.00 0.00 C ATOM 94 CD2 LEU A 10 -7.983 -24.912 6.013 1.00 0.00 C ATOM 0 H LEU A 10 -9.699 -25.865 4.254 1.00 0.00 H new ATOM 0 HA LEU A 10 -10.738 -23.361 3.197 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -10.352 -22.543 5.296 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -10.515 -24.244 5.684 1.00 0.00 H new ATOM 0 HG LEU A 10 -7.825 -22.945 5.205 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -7.612 -22.782 7.653 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -8.935 -21.763 7.036 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -9.302 -23.313 7.831 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -7.007 -24.877 6.497 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -8.673 -25.489 6.629 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -7.887 -25.385 5.036 1.00 0.00 H new ATOM 106 N ARG A 11 -8.578 -22.073 2.693 1.00 0.00 N ATOM 107 CA ARG A 11 -7.408 -21.472 2.065 1.00 0.00 C ATOM 108 C ARG A 11 -7.560 -19.956 1.970 1.00 0.00 C ATOM 109 O ARG A 11 -8.638 -19.432 1.687 1.00 0.00 O ATOM 110 CB ARG A 11 -7.193 -22.061 0.670 1.00 0.00 C ATOM 111 CG ARG A 11 -8.353 -21.816 -0.281 1.00 0.00 C ATOM 112 CD ARG A 11 -9.444 -22.862 -0.110 1.00 0.00 C ATOM 113 NE ARG A 11 -10.184 -23.089 -1.349 1.00 0.00 N ATOM 114 CZ ARG A 11 -9.644 -23.618 -2.441 1.00 0.00 C ATOM 115 NH1 ARG A 11 -8.367 -23.974 -2.448 1.00 0.00 N ATOM 116 NH2 ARG A 11 -10.383 -23.793 -3.529 1.00 0.00 N ATOM 0 H ARG A 11 -9.351 -21.426 2.852 1.00 0.00 H new ATOM 0 HA ARG A 11 -6.539 -21.695 2.685 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.286 -21.635 0.241 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.029 -23.135 0.760 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -8.768 -20.824 -0.103 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -7.991 -21.831 -1.309 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -8.998 -23.799 0.223 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -10.134 -22.542 0.671 1.00 0.00 H new ATOM 0 HE ARG A 11 -11.169 -22.827 -1.377 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -7.796 -23.842 -1.613 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -7.955 -24.380 -3.288 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -11.366 -23.521 -3.527 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -9.968 -24.199 -4.367 1.00 0.00 H new ATOM 130 N PRO A 12 -6.456 -19.234 2.213 1.00 0.00 N ATOM 131 CA PRO A 12 -6.441 -17.769 2.161 1.00 0.00 C ATOM 132 C PRO A 12 -6.595 -17.238 0.740 1.00 0.00 C ATOM 133 O PRO A 12 -7.321 -16.273 0.503 1.00 0.00 O ATOM 134 CB PRO A 12 -5.063 -17.409 2.720 1.00 0.00 C ATOM 135 CG PRO A 12 -4.219 -18.606 2.450 1.00 0.00 C ATOM 136 CD PRO A 12 -5.137 -19.792 2.556 1.00 0.00 C ATOM 0 HA PRO A 12 -7.270 -17.333 2.719 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -4.658 -16.522 2.234 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -5.113 -17.193 3.787 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.767 -18.550 1.460 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.403 -18.678 3.169 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -4.846 -20.588 1.870 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -5.129 -20.218 3.559 1.00 0.00 H new ATOM 144 N SER A 13 -5.907 -17.874 -0.203 1.00 0.00 N ATOM 145 CA SER A 13 -5.964 -17.463 -1.600 1.00 0.00 C ATOM 146 C SER A 13 -5.370 -16.070 -1.782 1.00 0.00 C ATOM 147 O SER A 13 -5.849 -15.279 -2.593 1.00 0.00 O ATOM 148 CB SER A 13 -7.410 -17.482 -2.100 1.00 0.00 C ATOM 149 OG SER A 13 -7.461 -17.620 -3.510 1.00 0.00 O ATOM 0 H SER A 13 -5.303 -18.676 -0.024 1.00 0.00 H new ATOM 0 HA SER A 13 -5.375 -18.169 -2.185 1.00 0.00 H new ATOM 0 HB2 SER A 13 -7.949 -18.305 -1.631 1.00 0.00 H new ATOM 0 HB3 SER A 13 -7.913 -16.562 -1.803 1.00 0.00 H new ATOM 0 HG SER A 13 -6.918 -16.919 -3.927 1.00 0.00 H new ATOM 155 N GLY A 14 -4.321 -15.777 -1.019 1.00 0.00 N ATOM 156 CA GLY A 14 -3.677 -14.479 -1.109 1.00 0.00 C ATOM 157 C GLY A 14 -4.597 -13.346 -0.701 1.00 0.00 C ATOM 158 O GLY A 14 -5.123 -12.625 -1.551 1.00 0.00 O ATOM 0 H GLY A 14 -3.906 -16.415 -0.340 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -2.792 -14.471 -0.473 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -3.336 -14.316 -2.131 1.00 0.00 H new ATOM 162 N THR A 15 -4.796 -13.187 0.604 1.00 0.00 N ATOM 163 CA THR A 15 -5.661 -12.135 1.123 1.00 0.00 C ATOM 164 C THR A 15 -4.853 -11.069 1.854 1.00 0.00 C ATOM 165 O THR A 15 -3.956 -11.384 2.637 1.00 0.00 O ATOM 166 CB THR A 15 -6.724 -12.705 2.081 1.00 0.00 C ATOM 167 OG1 THR A 15 -7.620 -11.666 2.492 1.00 0.00 O ATOM 168 CG2 THR A 15 -6.071 -13.330 3.305 1.00 0.00 C ATOM 0 H THR A 15 -4.369 -13.774 1.321 1.00 0.00 H new ATOM 0 HA THR A 15 -6.160 -11.683 0.265 1.00 0.00 H new ATOM 0 HB THR A 15 -7.281 -13.478 1.551 1.00 0.00 H new ATOM 0 HG1 THR A 15 -8.294 -12.037 3.099 1.00 0.00 H new ATOM 0 HG21 THR A 15 -6.842 -13.725 3.967 1.00 0.00 H new ATOM 0 HG22 THR A 15 -5.411 -14.139 2.992 1.00 0.00 H new ATOM 0 HG23 THR A 15 -5.492 -12.574 3.834 1.00 0.00 H new ATOM 176 N VAL A 16 -5.177 -9.806 1.595 1.00 0.00 N ATOM 177 CA VAL A 16 -4.482 -8.693 2.230 1.00 0.00 C ATOM 178 C VAL A 16 -5.093 -8.366 3.588 1.00 0.00 C ATOM 179 O VAL A 16 -6.159 -8.874 3.939 1.00 0.00 O ATOM 180 CB VAL A 16 -4.516 -7.432 1.347 1.00 0.00 C ATOM 181 CG1 VAL A 16 -3.774 -7.674 0.041 1.00 0.00 C ATOM 182 CG2 VAL A 16 -5.953 -7.007 1.082 1.00 0.00 C ATOM 0 H VAL A 16 -5.917 -9.528 0.950 1.00 0.00 H new ATOM 0 HA VAL A 16 -3.446 -9.004 2.366 1.00 0.00 H new ATOM 0 HB VAL A 16 -4.013 -6.624 1.878 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -3.809 -6.772 -0.570 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -2.736 -7.928 0.254 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -4.245 -8.496 -0.498 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -5.959 -6.114 0.457 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -6.482 -7.812 0.571 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -6.449 -6.790 2.028 1.00 0.00 H new ATOM 192 N SER A 17 -4.412 -7.515 4.348 1.00 0.00 N ATOM 193 CA SER A 17 -4.887 -7.122 5.670 1.00 0.00 C ATOM 194 C SER A 17 -4.266 -5.796 6.098 1.00 0.00 C ATOM 195 O SER A 17 -3.044 -5.648 6.120 1.00 0.00 O ATOM 196 CB SER A 17 -4.558 -8.208 6.697 1.00 0.00 C ATOM 197 OG SER A 17 -5.334 -9.372 6.475 1.00 0.00 O ATOM 0 H SER A 17 -3.530 -7.084 4.072 1.00 0.00 H new ATOM 0 HA SER A 17 -5.969 -6.997 5.618 1.00 0.00 H new ATOM 0 HB2 SER A 17 -3.498 -8.457 6.640 1.00 0.00 H new ATOM 0 HB3 SER A 17 -4.743 -7.830 7.702 1.00 0.00 H new ATOM 0 HG SER A 17 -5.818 -9.286 5.627 1.00 0.00 H new ATOM 203 N CYS A 18 -5.117 -4.834 6.439 1.00 0.00 N ATOM 204 CA CYS A 18 -4.654 -3.519 6.866 1.00 0.00 C ATOM 205 C CYS A 18 -4.778 -3.365 8.379 1.00 0.00 C ATOM 206 O CYS A 18 -5.870 -3.421 8.947 1.00 0.00 O ATOM 207 CB CYS A 18 -5.454 -2.421 6.163 1.00 0.00 C ATOM 208 SG CYS A 18 -5.008 -0.731 6.677 1.00 0.00 S ATOM 0 H CYS A 18 -6.131 -4.941 6.428 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.603 -3.424 6.593 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.308 -2.512 5.087 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.515 -2.580 6.355 1.00 0.00 H new ATOM 213 N PRO A 19 -3.634 -3.164 9.049 1.00 0.00 N ATOM 214 CA PRO A 19 -3.588 -2.996 10.505 1.00 0.00 C ATOM 215 C PRO A 19 -4.197 -1.673 10.955 1.00 0.00 C ATOM 216 O PRO A 19 -4.543 -1.505 12.125 1.00 0.00 O ATOM 217 CB PRO A 19 -2.090 -3.029 10.818 1.00 0.00 C ATOM 218 CG PRO A 19 -1.429 -2.584 9.559 1.00 0.00 C ATOM 219 CD PRO A 19 -2.297 -3.086 8.437 1.00 0.00 C ATOM 0 HA PRO A 19 -4.163 -3.764 11.023 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.845 -2.368 11.649 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -1.767 -4.031 11.102 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -1.340 -1.498 9.528 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -0.420 -2.989 9.483 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -2.284 -2.407 7.584 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -1.963 -4.058 8.075 1.00 0.00 H new ATOM 227 N ILE A 20 -4.327 -0.738 10.020 1.00 0.00 N ATOM 228 CA ILE A 20 -4.897 0.569 10.322 1.00 0.00 C ATOM 229 C ILE A 20 -6.374 0.456 10.681 1.00 0.00 C ATOM 230 O ILE A 20 -6.758 0.623 11.839 1.00 0.00 O ATOM 231 CB ILE A 20 -4.741 1.539 9.135 1.00 0.00 C ATOM 232 CG1 ILE A 20 -3.303 1.516 8.615 1.00 0.00 C ATOM 233 CG2 ILE A 20 -5.140 2.948 9.547 1.00 0.00 C ATOM 234 CD1 ILE A 20 -2.288 2.010 9.623 1.00 0.00 C ATOM 0 H ILE A 20 -4.045 -0.861 9.047 1.00 0.00 H new ATOM 0 HA ILE A 20 -4.348 0.962 11.177 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.402 1.216 8.331 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -3.047 0.498 8.323 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -3.240 2.131 7.717 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -5.024 3.622 8.698 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -6.180 2.951 9.874 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.502 3.282 10.365 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -1.290 1.966 9.186 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.519 3.039 9.897 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -2.323 1.381 10.513 1.00 0.00 H new ATOM 246 N CYS A 21 -7.200 0.168 9.680 1.00 0.00 N ATOM 247 CA CYS A 21 -8.636 0.030 9.889 1.00 0.00 C ATOM 248 C CYS A 21 -8.979 -1.365 10.405 1.00 0.00 C ATOM 249 O CYS A 21 -9.935 -1.541 11.160 1.00 0.00 O ATOM 250 CB CYS A 21 -9.391 0.304 8.587 1.00 0.00 C ATOM 251 SG CYS A 21 -8.717 -0.572 7.139 1.00 0.00 S ATOM 0 H CYS A 21 -6.899 0.026 8.716 1.00 0.00 H new ATOM 0 HA CYS A 21 -8.941 0.761 10.638 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -10.435 0.018 8.718 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -9.376 1.376 8.389 1.00 0.00 H new ATOM 256 N MET A 22 -8.192 -2.353 9.991 1.00 0.00 N ATOM 257 CA MET A 22 -8.411 -3.732 10.412 1.00 0.00 C ATOM 258 C MET A 22 -9.781 -4.227 9.959 1.00 0.00 C ATOM 259 O MET A 22 -10.546 -4.778 10.751 1.00 0.00 O ATOM 260 CB MET A 22 -8.291 -3.848 11.933 1.00 0.00 C ATOM 261 CG MET A 22 -6.873 -3.663 12.447 1.00 0.00 C ATOM 262 SD MET A 22 -6.616 -4.416 14.065 1.00 0.00 S ATOM 263 CE MET A 22 -7.555 -3.302 15.109 1.00 0.00 C ATOM 0 H MET A 22 -7.397 -2.224 9.365 1.00 0.00 H new ATOM 0 HA MET A 22 -7.647 -4.354 9.946 1.00 0.00 H new ATOM 0 HB2 MET A 22 -8.937 -3.103 12.398 1.00 0.00 H new ATOM 0 HB3 MET A 22 -8.657 -4.826 12.244 1.00 0.00 H new ATOM 0 HG2 MET A 22 -6.173 -4.097 11.733 1.00 0.00 H new ATOM 0 HG3 MET A 22 -6.648 -2.598 12.507 1.00 0.00 H new ATOM 0 HE1 MET A 22 -7.493 -3.635 16.145 1.00 0.00 H new ATOM 0 HE2 MET A 22 -7.146 -2.295 15.027 1.00 0.00 H new ATOM 0 HE3 MET A 22 -8.598 -3.297 14.791 1.00 0.00 H new ATOM 273 N ASP A 23 -10.084 -4.028 8.681 1.00 0.00 N ATOM 274 CA ASP A 23 -11.361 -4.456 8.123 1.00 0.00 C ATOM 275 C ASP A 23 -11.208 -5.765 7.355 1.00 0.00 C ATOM 276 O ASP A 23 -11.714 -6.805 7.774 1.00 0.00 O ATOM 277 CB ASP A 23 -11.927 -3.374 7.201 1.00 0.00 C ATOM 278 CG ASP A 23 -10.840 -2.602 6.480 1.00 0.00 C ATOM 279 OD1 ASP A 23 -9.702 -3.109 6.406 1.00 0.00 O ATOM 280 OD2 ASP A 23 -11.128 -1.490 5.989 1.00 0.00 O ATOM 0 H ASP A 23 -9.463 -3.573 8.012 1.00 0.00 H new ATOM 0 HA ASP A 23 -12.053 -4.619 8.949 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -12.589 -3.835 6.468 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -12.533 -2.682 7.786 1.00 0.00 H new ATOM 285 N GLY A 24 -10.506 -5.706 6.227 1.00 0.00 N ATOM 286 CA GLY A 24 -10.300 -6.893 5.419 1.00 0.00 C ATOM 287 C GLY A 24 -10.597 -6.655 3.952 1.00 0.00 C ATOM 288 O GLY A 24 -11.525 -5.920 3.611 1.00 0.00 O ATOM 0 H GLY A 24 -10.077 -4.857 5.859 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -9.269 -7.228 5.528 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -10.937 -7.696 5.790 1.00 0.00 H new ATOM 292 N TYR A 25 -9.808 -7.274 3.082 1.00 0.00 N ATOM 293 CA TYR A 25 -9.989 -7.122 1.643 1.00 0.00 C ATOM 294 C TYR A 25 -11.470 -7.130 1.276 1.00 0.00 C ATOM 295 O TYR A 25 -11.985 -6.168 0.707 1.00 0.00 O ATOM 296 CB TYR A 25 -9.261 -8.240 0.895 1.00 0.00 C ATOM 297 CG TYR A 25 -9.165 -8.009 -0.596 1.00 0.00 C ATOM 298 CD1 TYR A 25 -8.473 -6.917 -1.107 1.00 0.00 C ATOM 299 CD2 TYR A 25 -9.766 -8.882 -1.495 1.00 0.00 C ATOM 300 CE1 TYR A 25 -8.384 -6.701 -2.468 1.00 0.00 C ATOM 301 CE2 TYR A 25 -9.680 -8.675 -2.858 1.00 0.00 C ATOM 302 CZ TYR A 25 -8.989 -7.583 -3.340 1.00 0.00 C ATOM 303 OH TYR A 25 -8.902 -7.372 -4.697 1.00 0.00 O ATOM 0 H TYR A 25 -9.037 -7.886 3.348 1.00 0.00 H new ATOM 0 HA TYR A 25 -9.566 -6.162 1.349 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -8.256 -8.344 1.303 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -9.778 -9.183 1.076 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -7.997 -6.226 -0.428 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -10.310 -9.737 -1.121 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -7.844 -5.846 -2.848 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -10.151 -9.365 -3.543 1.00 0.00 H new ATOM 0 HH TYR A 25 -9.381 -8.084 -5.170 1.00 0.00 H new ATOM 313 N SER A 26 -12.149 -8.224 1.607 1.00 0.00 N ATOM 314 CA SER A 26 -13.570 -8.360 1.311 1.00 0.00 C ATOM 315 C SER A 26 -14.332 -7.101 1.711 1.00 0.00 C ATOM 316 O SER A 26 -15.330 -6.742 1.088 1.00 0.00 O ATOM 317 CB SER A 26 -14.150 -9.574 2.038 1.00 0.00 C ATOM 318 OG SER A 26 -15.273 -10.094 1.348 1.00 0.00 O ATOM 0 H SER A 26 -11.738 -9.029 2.080 1.00 0.00 H new ATOM 0 HA SER A 26 -13.679 -8.503 0.236 1.00 0.00 H new ATOM 0 HB2 SER A 26 -13.386 -10.346 2.129 1.00 0.00 H new ATOM 0 HB3 SER A 26 -14.440 -9.291 3.050 1.00 0.00 H new ATOM 0 HG SER A 26 -15.624 -10.870 1.833 1.00 0.00 H new ATOM 324 N GLU A 27 -13.852 -6.434 2.757 1.00 0.00 N ATOM 325 CA GLU A 27 -14.489 -5.215 3.242 1.00 0.00 C ATOM 326 C GLU A 27 -13.977 -3.995 2.483 1.00 0.00 C ATOM 327 O GLU A 27 -14.737 -3.318 1.790 1.00 0.00 O ATOM 328 CB GLU A 27 -14.233 -5.041 4.741 1.00 0.00 C ATOM 329 CG GLU A 27 -14.998 -3.883 5.359 1.00 0.00 C ATOM 330 CD GLU A 27 -15.277 -4.090 6.835 1.00 0.00 C ATOM 331 OE1 GLU A 27 -16.188 -4.878 7.163 1.00 0.00 O ATOM 332 OE2 GLU A 27 -14.583 -3.463 7.662 1.00 0.00 O ATOM 0 H GLU A 27 -13.026 -6.717 3.284 1.00 0.00 H new ATOM 0 HA GLU A 27 -15.562 -5.304 3.072 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -14.505 -5.962 5.257 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -13.166 -4.888 4.903 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -14.428 -2.964 5.226 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -15.942 -3.752 4.830 1.00 0.00 H new ATOM 339 N ILE A 28 -12.684 -3.721 2.618 1.00 0.00 N ATOM 340 CA ILE A 28 -12.070 -2.583 1.945 1.00 0.00 C ATOM 341 C ILE A 28 -12.524 -2.494 0.492 1.00 0.00 C ATOM 342 O ILE A 28 -12.798 -1.408 -0.019 1.00 0.00 O ATOM 343 CB ILE A 28 -10.533 -2.666 1.987 1.00 0.00 C ATOM 344 CG1 ILE A 28 -10.042 -2.720 3.435 1.00 0.00 C ATOM 345 CG2 ILE A 28 -9.918 -1.481 1.257 1.00 0.00 C ATOM 346 CD1 ILE A 28 -8.773 -3.523 3.614 1.00 0.00 C ATOM 0 H ILE A 28 -12.041 -4.271 3.187 1.00 0.00 H new ATOM 0 HA ILE A 28 -12.392 -1.689 2.479 1.00 0.00 H new ATOM 0 HB ILE A 28 -10.220 -3.580 1.483 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -9.872 -1.704 3.790 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -10.825 -3.150 4.060 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -8.831 -1.554 1.296 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -10.245 -1.484 0.217 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -10.236 -0.554 1.735 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -8.484 -3.518 4.665 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -8.943 -4.550 3.290 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -7.976 -3.081 3.016 1.00 0.00 H new ATOM 358 N VAL A 29 -12.603 -3.644 -0.169 1.00 0.00 N ATOM 359 CA VAL A 29 -13.026 -3.697 -1.564 1.00 0.00 C ATOM 360 C VAL A 29 -14.536 -3.528 -1.686 1.00 0.00 C ATOM 361 O VAL A 29 -15.042 -3.120 -2.731 1.00 0.00 O ATOM 362 CB VAL A 29 -12.615 -5.026 -2.225 1.00 0.00 C ATOM 363 CG1 VAL A 29 -11.122 -5.265 -2.060 1.00 0.00 C ATOM 364 CG2 VAL A 29 -13.416 -6.181 -1.643 1.00 0.00 C ATOM 0 H VAL A 29 -12.380 -4.552 0.239 1.00 0.00 H new ATOM 0 HA VAL A 29 -12.528 -2.875 -2.078 1.00 0.00 H new ATOM 0 HB VAL A 29 -12.833 -4.964 -3.291 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -10.850 -6.209 -2.533 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -10.569 -4.451 -2.529 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -10.875 -5.307 -0.999 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -13.112 -7.112 -2.122 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -13.232 -6.248 -0.571 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -14.478 -6.012 -1.819 1.00 0.00 H new ATOM 374 N GLN A 30 -15.251 -3.843 -0.610 1.00 0.00 N ATOM 375 CA GLN A 30 -16.704 -3.725 -0.597 1.00 0.00 C ATOM 376 C GLN A 30 -17.131 -2.275 -0.397 1.00 0.00 C ATOM 377 O GLN A 30 -17.649 -1.910 0.657 1.00 0.00 O ATOM 378 CB GLN A 30 -17.298 -4.601 0.507 1.00 0.00 C ATOM 379 CG GLN A 30 -18.802 -4.447 0.662 1.00 0.00 C ATOM 380 CD GLN A 30 -19.437 -5.619 1.386 1.00 0.00 C ATOM 381 OE1 GLN A 30 -19.047 -5.958 2.503 1.00 0.00 O ATOM 382 NE2 GLN A 30 -20.422 -6.243 0.751 1.00 0.00 N ATOM 0 H GLN A 30 -14.847 -4.182 0.263 1.00 0.00 H new ATOM 0 HA GLN A 30 -17.079 -4.065 -1.562 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -17.068 -5.645 0.294 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -16.816 -4.355 1.453 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -19.015 -3.528 1.209 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -19.256 -4.344 -0.323 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -20.713 -5.927 -0.174 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -20.888 -7.038 1.189 1.00 0.00 H new ATOM 391 N ASN A 31 -16.909 -1.451 -1.417 1.00 0.00 N ATOM 392 CA ASN A 31 -17.270 -0.040 -1.352 1.00 0.00 C ATOM 393 C ASN A 31 -16.570 0.648 -0.183 1.00 0.00 C ATOM 394 O ASN A 31 -17.171 1.453 0.527 1.00 0.00 O ATOM 395 CB ASN A 31 -18.786 0.114 -1.215 1.00 0.00 C ATOM 396 CG ASN A 31 -19.482 0.206 -2.560 1.00 0.00 C ATOM 397 OD1 ASN A 31 -19.863 -0.809 -3.144 1.00 0.00 O ATOM 398 ND2 ASN A 31 -19.650 1.425 -3.057 1.00 0.00 N ATOM 0 H ASN A 31 -16.481 -1.737 -2.298 1.00 0.00 H new ATOM 0 HA ASN A 31 -16.945 0.435 -2.278 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -19.186 -0.734 -0.659 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -19.006 1.009 -0.633 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -20.111 1.549 -3.958 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -19.318 2.238 -2.538 1.00 0.00 H new ATOM 405 N GLY A 32 -15.295 0.324 0.009 1.00 0.00 N ATOM 406 CA GLY A 32 -14.534 0.919 1.092 1.00 0.00 C ATOM 407 C GLY A 32 -13.397 1.788 0.592 1.00 0.00 C ATOM 408 O GLY A 32 -13.554 2.999 0.435 1.00 0.00 O ATOM 0 H GLY A 32 -14.776 -0.340 -0.566 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -15.200 1.519 1.713 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -14.132 0.129 1.726 1.00 0.00 H new ATOM 412 N ARG A 33 -12.247 1.169 0.344 1.00 0.00 N ATOM 413 CA ARG A 33 -11.078 1.894 -0.138 1.00 0.00 C ATOM 414 C ARG A 33 -10.278 1.045 -1.121 1.00 0.00 C ATOM 415 O ARG A 33 -10.688 -0.060 -1.479 1.00 0.00 O ATOM 416 CB ARG A 33 -10.189 2.308 1.036 1.00 0.00 C ATOM 417 CG ARG A 33 -10.850 3.298 1.982 1.00 0.00 C ATOM 418 CD ARG A 33 -10.195 3.278 3.354 1.00 0.00 C ATOM 419 NE ARG A 33 -10.847 2.335 4.258 1.00 0.00 N ATOM 420 CZ ARG A 33 -11.894 2.645 5.015 1.00 0.00 C ATOM 421 NH1 ARG A 33 -12.404 3.868 4.977 1.00 0.00 N ATOM 422 NH2 ARG A 33 -12.432 1.731 5.813 1.00 0.00 N ATOM 0 H ARG A 33 -12.100 0.167 0.469 1.00 0.00 H new ATOM 0 HA ARG A 33 -11.425 2.788 -0.656 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -9.904 1.418 1.597 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -9.270 2.748 0.648 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -10.787 4.302 1.562 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -11.909 3.059 2.079 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -9.143 3.012 3.250 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -10.229 4.278 3.787 1.00 0.00 H new ATOM 0 HE ARG A 33 -10.478 1.385 4.311 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -11.993 4.573 4.366 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -13.208 4.104 5.559 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -12.042 0.789 5.846 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -13.236 1.970 6.394 1.00 0.00 H new ATOM 436 N LEU A 34 -9.136 1.567 -1.554 1.00 0.00 N ATOM 437 CA LEU A 34 -8.278 0.857 -2.496 1.00 0.00 C ATOM 438 C LEU A 34 -7.093 0.219 -1.779 1.00 0.00 C ATOM 439 O LEU A 34 -6.526 0.803 -0.855 1.00 0.00 O ATOM 440 CB LEU A 34 -7.778 1.813 -3.581 1.00 0.00 C ATOM 441 CG LEU A 34 -7.338 1.166 -4.895 1.00 0.00 C ATOM 442 CD1 LEU A 34 -8.511 1.063 -5.858 1.00 0.00 C ATOM 443 CD2 LEU A 34 -6.198 1.954 -5.522 1.00 0.00 C ATOM 0 H LEU A 34 -8.782 2.480 -1.268 1.00 0.00 H new ATOM 0 HA LEU A 34 -8.867 0.066 -2.960 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -8.570 2.529 -3.799 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -6.938 2.380 -3.179 1.00 0.00 H new ATOM 0 HG LEU A 34 -6.981 0.159 -4.680 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -8.179 0.600 -6.787 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -9.297 0.455 -5.410 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -8.899 2.060 -6.067 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -5.898 1.479 -6.456 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -6.528 2.973 -5.723 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -5.350 1.975 -4.837 1.00 0.00 H new ATOM 455 N ILE A 35 -6.723 -0.981 -2.213 1.00 0.00 N ATOM 456 CA ILE A 35 -5.603 -1.697 -1.614 1.00 0.00 C ATOM 457 C ILE A 35 -4.270 -1.144 -2.108 1.00 0.00 C ATOM 458 O ILE A 35 -3.893 -1.344 -3.263 1.00 0.00 O ATOM 459 CB ILE A 35 -5.667 -3.204 -1.924 1.00 0.00 C ATOM 460 CG1 ILE A 35 -6.747 -3.876 -1.073 1.00 0.00 C ATOM 461 CG2 ILE A 35 -4.313 -3.853 -1.680 1.00 0.00 C ATOM 462 CD1 ILE A 35 -8.101 -3.211 -1.180 1.00 0.00 C ATOM 0 H ILE A 35 -7.182 -1.478 -2.977 1.00 0.00 H new ATOM 0 HA ILE A 35 -5.677 -1.553 -0.536 1.00 0.00 H new ATOM 0 HB ILE A 35 -5.926 -3.333 -2.975 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -6.839 -4.919 -1.375 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -6.431 -3.872 -0.030 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -4.374 -4.918 -1.903 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -3.566 -3.390 -2.324 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -4.027 -3.717 -0.637 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -8.817 -3.740 -0.551 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -8.025 -2.175 -0.850 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -8.439 -3.238 -2.216 1.00 0.00 H new ATOM 474 N VAL A 36 -3.559 -0.450 -1.225 1.00 0.00 N ATOM 475 CA VAL A 36 -2.267 0.129 -1.571 1.00 0.00 C ATOM 476 C VAL A 36 -1.125 -0.659 -0.939 1.00 0.00 C ATOM 477 O VAL A 36 -1.334 -1.434 -0.005 1.00 0.00 O ATOM 478 CB VAL A 36 -2.172 1.599 -1.120 1.00 0.00 C ATOM 479 CG1 VAL A 36 -3.104 2.472 -1.946 1.00 0.00 C ATOM 480 CG2 VAL A 36 -2.487 1.723 0.363 1.00 0.00 C ATOM 0 H VAL A 36 -3.856 -0.275 -0.265 1.00 0.00 H new ATOM 0 HA VAL A 36 -2.180 0.083 -2.657 1.00 0.00 H new ATOM 0 HB VAL A 36 -1.151 1.945 -1.281 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -3.023 3.507 -1.613 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -2.827 2.406 -2.998 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -4.131 2.129 -1.819 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -2.415 2.768 0.664 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -3.497 1.360 0.552 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -1.775 1.130 0.937 1.00 0.00 H new ATOM 490 N SER A 37 0.083 -0.456 -1.454 1.00 0.00 N ATOM 491 CA SER A 37 1.259 -1.150 -0.943 1.00 0.00 C ATOM 492 C SER A 37 2.398 -0.170 -0.679 1.00 0.00 C ATOM 493 O SER A 37 2.437 0.922 -1.248 1.00 0.00 O ATOM 494 CB SER A 37 1.715 -2.224 -1.934 1.00 0.00 C ATOM 495 OG SER A 37 2.451 -1.653 -3.001 1.00 0.00 O ATOM 0 H SER A 37 0.273 0.184 -2.225 1.00 0.00 H new ATOM 0 HA SER A 37 0.987 -1.626 -0.001 1.00 0.00 H new ATOM 0 HB2 SER A 37 2.329 -2.962 -1.418 1.00 0.00 H new ATOM 0 HB3 SER A 37 0.847 -2.752 -2.328 1.00 0.00 H new ATOM 0 HG SER A 37 2.732 -2.359 -3.619 1.00 0.00 H new ATOM 501 N THR A 38 3.324 -0.567 0.187 1.00 0.00 N ATOM 502 CA THR A 38 4.463 0.276 0.529 1.00 0.00 C ATOM 503 C THR A 38 5.780 -0.423 0.207 1.00 0.00 C ATOM 504 O THR A 38 5.873 -1.648 0.270 1.00 0.00 O ATOM 505 CB THR A 38 4.450 0.661 2.020 1.00 0.00 C ATOM 506 OG1 THR A 38 4.287 -0.510 2.827 1.00 0.00 O ATOM 507 CG2 THR A 38 3.330 1.647 2.314 1.00 0.00 C ATOM 0 H THR A 38 3.308 -1.468 0.665 1.00 0.00 H new ATOM 0 HA THR A 38 4.378 1.181 -0.072 1.00 0.00 H new ATOM 0 HB THR A 38 5.402 1.136 2.259 1.00 0.00 H new ATOM 0 HG1 THR A 38 5.158 -0.787 3.181 1.00 0.00 H new ATOM 0 HG21 THR A 38 3.341 1.904 3.373 1.00 0.00 H new ATOM 0 HG22 THR A 38 3.474 2.549 1.720 1.00 0.00 H new ATOM 0 HG23 THR A 38 2.371 1.195 2.060 1.00 0.00 H new ATOM 515 N GLU A 39 6.794 0.365 -0.137 1.00 0.00 N ATOM 516 CA GLU A 39 8.105 -0.180 -0.468 1.00 0.00 C ATOM 517 C GLU A 39 8.601 -1.113 0.634 1.00 0.00 C ATOM 518 O GLU A 39 8.944 -2.267 0.378 1.00 0.00 O ATOM 519 CB GLU A 39 9.112 0.951 -0.685 1.00 0.00 C ATOM 520 CG GLU A 39 9.202 1.918 0.484 1.00 0.00 C ATOM 521 CD GLU A 39 9.582 3.321 0.052 1.00 0.00 C ATOM 522 OE1 GLU A 39 10.747 3.522 -0.353 1.00 0.00 O ATOM 523 OE2 GLU A 39 8.717 4.219 0.120 1.00 0.00 O ATOM 0 H GLU A 39 6.733 1.382 -0.194 1.00 0.00 H new ATOM 0 HA GLU A 39 8.009 -0.754 -1.390 1.00 0.00 H new ATOM 0 HB2 GLU A 39 10.097 0.520 -0.866 1.00 0.00 H new ATOM 0 HB3 GLU A 39 8.837 1.504 -1.583 1.00 0.00 H new ATOM 0 HG2 GLU A 39 8.243 1.948 1.001 1.00 0.00 H new ATOM 0 HG3 GLU A 39 9.938 1.550 1.199 1.00 0.00 H new ATOM 530 N CYS A 40 8.636 -0.603 1.861 1.00 0.00 N ATOM 531 CA CYS A 40 9.090 -1.388 3.002 1.00 0.00 C ATOM 532 C CYS A 40 8.681 -2.851 2.854 1.00 0.00 C ATOM 533 O CYS A 40 9.469 -3.757 3.122 1.00 0.00 O ATOM 534 CB CYS A 40 8.518 -0.816 4.301 1.00 0.00 C ATOM 535 SG CYS A 40 6.719 -1.039 4.482 1.00 0.00 S ATOM 0 H CYS A 40 8.355 0.350 2.090 1.00 0.00 H new ATOM 0 HA CYS A 40 10.178 -1.335 3.037 1.00 0.00 H new ATOM 0 HB2 CYS A 40 9.019 -1.289 5.146 1.00 0.00 H new ATOM 0 HB3 CYS A 40 8.748 0.248 4.349 1.00 0.00 H new ATOM 540 N GLY A 41 7.442 -3.073 2.425 1.00 0.00 N ATOM 541 CA GLY A 41 6.950 -4.426 2.248 1.00 0.00 C ATOM 542 C GLY A 41 5.677 -4.687 3.029 1.00 0.00 C ATOM 543 O GLY A 41 5.378 -5.829 3.380 1.00 0.00 O ATOM 0 H GLY A 41 6.771 -2.340 2.197 1.00 0.00 H new ATOM 0 HA2 GLY A 41 6.766 -4.607 1.189 1.00 0.00 H new ATOM 0 HA3 GLY A 41 7.718 -5.133 2.564 1.00 0.00 H new ATOM 547 N HIS A 42 4.925 -3.626 3.303 1.00 0.00 N ATOM 548 CA HIS A 42 3.677 -3.745 4.048 1.00 0.00 C ATOM 549 C HIS A 42 2.482 -3.389 3.169 1.00 0.00 C ATOM 550 O HIS A 42 2.645 -2.898 2.052 1.00 0.00 O ATOM 551 CB HIS A 42 3.706 -2.840 5.280 1.00 0.00 C ATOM 552 CG HIS A 42 4.440 -3.434 6.443 1.00 0.00 C ATOM 553 ND1 HIS A 42 5.387 -2.741 7.168 1.00 0.00 N ATOM 554 CD2 HIS A 42 4.362 -4.662 7.005 1.00 0.00 C ATOM 555 CE1 HIS A 42 5.860 -3.519 8.126 1.00 0.00 C ATOM 556 NE2 HIS A 42 5.254 -4.690 8.049 1.00 0.00 N ATOM 0 H HIS A 42 5.158 -2.674 3.020 1.00 0.00 H new ATOM 0 HA HIS A 42 3.573 -4.781 4.369 1.00 0.00 H new ATOM 0 HB2 HIS A 42 4.172 -1.892 5.013 1.00 0.00 H new ATOM 0 HB3 HIS A 42 2.682 -2.618 5.582 1.00 0.00 H new ATOM 0 HD2 HIS A 42 3.718 -5.470 6.691 1.00 0.00 H new ATOM 0 HE1 HIS A 42 6.614 -3.244 8.849 1.00 0.00 H new ATOM 0 HE2 HIS A 42 5.421 -5.486 8.665 1.00 0.00 H new ATOM 564 N VAL A 43 1.281 -3.640 3.680 1.00 0.00 N ATOM 565 CA VAL A 43 0.059 -3.345 2.942 1.00 0.00 C ATOM 566 C VAL A 43 -0.816 -2.354 3.700 1.00 0.00 C ATOM 567 O VAL A 43 -0.815 -2.324 4.931 1.00 0.00 O ATOM 568 CB VAL A 43 -0.753 -4.625 2.667 1.00 0.00 C ATOM 569 CG1 VAL A 43 -1.999 -4.303 1.856 1.00 0.00 C ATOM 570 CG2 VAL A 43 0.106 -5.658 1.953 1.00 0.00 C ATOM 0 H VAL A 43 1.128 -4.047 4.603 1.00 0.00 H new ATOM 0 HA VAL A 43 0.362 -2.904 1.992 1.00 0.00 H new ATOM 0 HB VAL A 43 -1.069 -5.046 3.621 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -2.560 -5.219 1.671 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -2.622 -3.601 2.410 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -1.709 -3.857 0.905 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -0.484 -6.556 1.767 1.00 0.00 H new ATOM 0 HG22 VAL A 43 0.454 -5.249 1.004 1.00 0.00 H new ATOM 0 HG23 VAL A 43 0.964 -5.911 2.576 1.00 0.00 H new ATOM 580 N PHE A 44 -1.564 -1.545 2.958 1.00 0.00 N ATOM 581 CA PHE A 44 -2.445 -0.551 3.560 1.00 0.00 C ATOM 582 C PHE A 44 -3.524 -0.111 2.575 1.00 0.00 C ATOM 583 O PHE A 44 -3.552 -0.558 1.428 1.00 0.00 O ATOM 584 CB PHE A 44 -1.637 0.663 4.025 1.00 0.00 C ATOM 585 CG PHE A 44 -0.487 0.309 4.924 1.00 0.00 C ATOM 586 CD1 PHE A 44 -0.666 0.216 6.295 1.00 0.00 C ATOM 587 CD2 PHE A 44 0.772 0.070 4.399 1.00 0.00 C ATOM 588 CE1 PHE A 44 0.390 -0.108 7.125 1.00 0.00 C ATOM 589 CE2 PHE A 44 1.832 -0.256 5.224 1.00 0.00 C ATOM 590 CZ PHE A 44 1.641 -0.346 6.588 1.00 0.00 C ATOM 0 H PHE A 44 -1.578 -1.558 1.938 1.00 0.00 H new ATOM 0 HA PHE A 44 -2.930 -1.008 4.422 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -1.256 1.192 3.151 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -2.300 1.351 4.550 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -1.642 0.399 6.720 1.00 0.00 H new ATOM 0 HD2 PHE A 44 0.927 0.139 3.332 1.00 0.00 H new ATOM 0 HE1 PHE A 44 0.238 -0.175 8.192 1.00 0.00 H new ATOM 0 HE2 PHE A 44 2.809 -0.440 4.802 1.00 0.00 H new ATOM 0 HZ PHE A 44 2.468 -0.602 7.234 1.00 0.00 H new ATOM 600 N CYS A 45 -4.410 0.767 3.030 1.00 0.00 N ATOM 601 CA CYS A 45 -5.492 1.268 2.191 1.00 0.00 C ATOM 602 C CYS A 45 -5.196 2.685 1.710 1.00 0.00 C ATOM 603 O CYS A 45 -4.418 3.411 2.328 1.00 0.00 O ATOM 604 CB CYS A 45 -6.815 1.244 2.960 1.00 0.00 C ATOM 605 SG CYS A 45 -7.135 -0.318 3.841 1.00 0.00 S ATOM 0 H CYS A 45 -4.400 1.147 3.976 1.00 0.00 H new ATOM 0 HA CYS A 45 -5.574 0.618 1.320 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -6.819 2.062 3.680 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -7.632 1.429 2.262 1.00 0.00 H new ATOM 610 N SER A 46 -5.824 3.072 0.604 1.00 0.00 N ATOM 611 CA SER A 46 -5.625 4.401 0.037 1.00 0.00 C ATOM 612 C SER A 46 -5.728 5.473 1.118 1.00 0.00 C ATOM 613 O SER A 46 -4.760 6.180 1.398 1.00 0.00 O ATOM 614 CB SER A 46 -6.655 4.668 -1.062 1.00 0.00 C ATOM 615 OG SER A 46 -6.156 4.287 -2.332 1.00 0.00 O ATOM 0 H SER A 46 -6.475 2.484 0.083 1.00 0.00 H new ATOM 0 HA SER A 46 -4.625 4.440 -0.395 1.00 0.00 H new ATOM 0 HB2 SER A 46 -7.571 4.118 -0.848 1.00 0.00 H new ATOM 0 HB3 SER A 46 -6.914 5.727 -1.072 1.00 0.00 H new ATOM 0 HG SER A 46 -6.827 4.481 -3.019 1.00 0.00 H new ATOM 621 N GLN A 47 -6.907 5.586 1.720 1.00 0.00 N ATOM 622 CA GLN A 47 -7.137 6.572 2.769 1.00 0.00 C ATOM 623 C GLN A 47 -6.198 6.341 3.949 1.00 0.00 C ATOM 624 O GLN A 47 -5.425 7.223 4.323 1.00 0.00 O ATOM 625 CB GLN A 47 -8.591 6.516 3.241 1.00 0.00 C ATOM 626 CG GLN A 47 -9.015 7.732 4.050 1.00 0.00 C ATOM 627 CD GLN A 47 -9.213 8.965 3.190 1.00 0.00 C ATOM 628 OE1 GLN A 47 -8.253 9.528 2.662 1.00 0.00 O ATOM 629 NE2 GLN A 47 -10.462 9.391 3.044 1.00 0.00 N ATOM 0 H GLN A 47 -7.718 5.007 1.500 1.00 0.00 H new ATOM 0 HA GLN A 47 -6.934 7.560 2.355 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -9.243 6.422 2.373 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -8.734 5.620 3.845 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -9.943 7.508 4.576 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -8.260 7.940 4.809 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -11.227 8.894 3.500 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -10.656 10.216 2.476 1.00 0.00 H new ATOM 638 N CYS A 48 -6.271 5.149 4.532 1.00 0.00 N ATOM 639 CA CYS A 48 -5.429 4.801 5.670 1.00 0.00 C ATOM 640 C CYS A 48 -3.996 5.279 5.452 1.00 0.00 C ATOM 641 O CYS A 48 -3.501 6.144 6.177 1.00 0.00 O ATOM 642 CB CYS A 48 -5.444 3.288 5.899 1.00 0.00 C ATOM 643 SG CYS A 48 -7.098 2.605 6.238 1.00 0.00 S ATOM 0 H CYS A 48 -6.905 4.408 4.235 1.00 0.00 H new ATOM 0 HA CYS A 48 -5.830 5.299 6.553 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -5.032 2.794 5.019 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -4.786 3.051 6.735 1.00 0.00 H new ATOM 648 N LEU A 49 -3.335 4.711 4.450 1.00 0.00 N ATOM 649 CA LEU A 49 -1.958 5.078 4.136 1.00 0.00 C ATOM 650 C LEU A 49 -1.841 6.576 3.874 1.00 0.00 C ATOM 651 O LEU A 49 -1.078 7.275 4.542 1.00 0.00 O ATOM 652 CB LEU A 49 -1.467 4.296 2.916 1.00 0.00 C ATOM 653 CG LEU A 49 0.050 4.220 2.735 1.00 0.00 C ATOM 654 CD1 LEU A 49 0.693 3.504 3.912 1.00 0.00 C ATOM 655 CD2 LEU A 49 0.396 3.520 1.429 1.00 0.00 C ATOM 0 H LEU A 49 -3.730 3.994 3.841 1.00 0.00 H new ATOM 0 HA LEU A 49 -1.336 4.828 4.995 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -1.857 3.280 2.979 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -1.898 4.748 2.022 1.00 0.00 H new ATOM 0 HG LEU A 49 0.443 5.236 2.696 1.00 0.00 H new ATOM 0 HD11 LEU A 49 1.772 3.460 3.765 1.00 0.00 H new ATOM 0 HD12 LEU A 49 0.474 4.046 4.832 1.00 0.00 H new ATOM 0 HD13 LEU A 49 0.295 2.492 3.984 1.00 0.00 H new ATOM 0 HD21 LEU A 49 1.479 3.475 1.316 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -0.010 2.509 1.440 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -0.033 4.075 0.594 1.00 0.00 H new ATOM 667 N ARG A 50 -2.603 7.063 2.900 1.00 0.00 N ATOM 668 CA ARG A 50 -2.585 8.479 2.552 1.00 0.00 C ATOM 669 C ARG A 50 -2.638 9.348 3.805 1.00 0.00 C ATOM 670 O ARG A 50 -2.023 10.413 3.860 1.00 0.00 O ATOM 671 CB ARG A 50 -3.762 8.815 1.634 1.00 0.00 C ATOM 672 CG ARG A 50 -3.666 10.193 1.000 1.00 0.00 C ATOM 673 CD ARG A 50 -5.041 10.749 0.665 1.00 0.00 C ATOM 674 NE ARG A 50 -4.986 12.163 0.304 1.00 0.00 N ATOM 675 CZ ARG A 50 -5.909 12.769 -0.434 1.00 0.00 C ATOM 676 NH1 ARG A 50 -6.953 12.088 -0.888 1.00 0.00 N ATOM 677 NH2 ARG A 50 -5.790 14.060 -0.720 1.00 0.00 N ATOM 0 H ARG A 50 -3.240 6.498 2.338 1.00 0.00 H new ATOM 0 HA ARG A 50 -1.653 8.687 2.027 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -3.822 8.065 0.845 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -4.688 8.751 2.206 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -3.153 10.873 1.680 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -3.064 10.136 0.093 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -5.471 10.181 -0.160 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -5.703 10.619 1.521 1.00 0.00 H new ATOM 0 HE ARG A 50 -4.196 12.715 0.637 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -7.049 11.096 -0.671 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -7.660 12.556 -1.455 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -4.989 14.588 -0.373 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -6.500 14.524 -1.287 1.00 0.00 H new ATOM 691 N ASP A 51 -3.377 8.887 4.807 1.00 0.00 N ATOM 692 CA ASP A 51 -3.510 9.621 6.060 1.00 0.00 C ATOM 693 C ASP A 51 -2.312 9.367 6.969 1.00 0.00 C ATOM 694 O ASP A 51 -1.980 10.192 7.820 1.00 0.00 O ATOM 695 CB ASP A 51 -4.802 9.222 6.775 1.00 0.00 C ATOM 696 CG ASP A 51 -5.193 10.209 7.857 1.00 0.00 C ATOM 697 OD1 ASP A 51 -5.290 11.416 7.553 1.00 0.00 O ATOM 698 OD2 ASP A 51 -5.402 9.774 9.010 1.00 0.00 O ATOM 0 H ASP A 51 -3.894 8.008 4.776 1.00 0.00 H new ATOM 0 HA ASP A 51 -3.547 10.685 5.827 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -5.609 9.148 6.046 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -4.679 8.233 7.217 1.00 0.00 H new ATOM 703 N SER A 52 -1.668 8.219 6.784 1.00 0.00 N ATOM 704 CA SER A 52 -0.510 7.854 7.591 1.00 0.00 C ATOM 705 C SER A 52 0.726 8.634 7.152 1.00 0.00 C ATOM 706 O SER A 52 1.523 9.076 7.981 1.00 0.00 O ATOM 707 CB SER A 52 -0.242 6.352 7.486 1.00 0.00 C ATOM 708 OG SER A 52 1.078 6.039 7.898 1.00 0.00 O ATOM 0 H SER A 52 -1.929 7.526 6.082 1.00 0.00 H new ATOM 0 HA SER A 52 -0.728 8.106 8.629 1.00 0.00 H new ATOM 0 HB2 SER A 52 -0.957 5.808 8.103 1.00 0.00 H new ATOM 0 HB3 SER A 52 -0.393 6.024 6.458 1.00 0.00 H new ATOM 0 HG SER A 52 1.062 5.701 8.818 1.00 0.00 H new ATOM 714 N LEU A 53 0.879 8.800 5.843 1.00 0.00 N ATOM 715 CA LEU A 53 2.017 9.527 5.292 1.00 0.00 C ATOM 716 C LEU A 53 2.162 10.894 5.952 1.00 0.00 C ATOM 717 O LEU A 53 3.231 11.245 6.451 1.00 0.00 O ATOM 718 CB LEU A 53 1.858 9.692 3.779 1.00 0.00 C ATOM 719 CG LEU A 53 2.474 8.592 2.915 1.00 0.00 C ATOM 720 CD1 LEU A 53 1.651 7.317 3.006 1.00 0.00 C ATOM 721 CD2 LEU A 53 2.590 9.052 1.469 1.00 0.00 C ATOM 0 H LEU A 53 0.229 8.441 5.143 1.00 0.00 H new ATOM 0 HA LEU A 53 2.919 8.949 5.496 1.00 0.00 H new ATOM 0 HB2 LEU A 53 0.794 9.753 3.550 1.00 0.00 H new ATOM 0 HB3 LEU A 53 2.301 10.645 3.489 1.00 0.00 H new ATOM 0 HG LEU A 53 3.475 8.381 3.290 1.00 0.00 H new ATOM 0 HD11 LEU A 53 2.105 6.546 2.384 1.00 0.00 H new ATOM 0 HD12 LEU A 53 1.620 6.977 4.041 1.00 0.00 H new ATOM 0 HD13 LEU A 53 0.637 7.513 2.658 1.00 0.00 H new ATOM 0 HD21 LEU A 53 3.031 8.256 0.868 1.00 0.00 H new ATOM 0 HD22 LEU A 53 1.599 9.292 1.083 1.00 0.00 H new ATOM 0 HD23 LEU A 53 3.223 9.938 1.419 1.00 0.00 H new ATOM 733 N LYS A 54 1.078 11.663 5.953 1.00 0.00 N ATOM 734 CA LYS A 54 1.081 12.991 6.554 1.00 0.00 C ATOM 735 C LYS A 54 1.084 12.898 8.077 1.00 0.00 C ATOM 736 O LYS A 54 1.911 13.517 8.744 1.00 0.00 O ATOM 737 CB LYS A 54 -0.137 13.790 6.084 1.00 0.00 C ATOM 738 CG LYS A 54 -1.463 13.137 6.432 1.00 0.00 C ATOM 739 CD LYS A 54 -2.580 13.625 5.523 1.00 0.00 C ATOM 740 CE LYS A 54 -3.169 14.936 6.019 1.00 0.00 C ATOM 741 NZ LYS A 54 -4.238 15.442 5.113 1.00 0.00 N ATOM 0 H LYS A 54 0.185 11.388 5.544 1.00 0.00 H new ATOM 0 HA LYS A 54 1.989 13.504 6.236 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -0.103 14.784 6.530 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -0.079 13.923 5.004 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -1.370 12.054 6.347 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -1.716 13.355 7.470 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -2.196 13.757 4.511 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -3.364 12.870 5.470 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -3.578 14.795 7.020 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -2.378 15.682 6.100 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -4.614 16.337 5.486 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -3.843 15.601 4.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -5.005 14.742 5.056 1.00 0.00 H new ATOM 755 N ASN A 55 0.153 12.120 8.619 1.00 0.00 N ATOM 756 CA ASN A 55 0.049 11.946 10.064 1.00 0.00 C ATOM 757 C ASN A 55 1.390 11.525 10.659 1.00 0.00 C ATOM 758 O ASN A 55 1.973 12.244 11.470 1.00 0.00 O ATOM 759 CB ASN A 55 -1.019 10.902 10.397 1.00 0.00 C ATOM 760 CG ASN A 55 -2.425 11.420 10.164 1.00 0.00 C ATOM 761 OD1 ASN A 55 -2.685 12.129 9.192 1.00 0.00 O ATOM 762 ND2 ASN A 55 -3.341 11.066 11.059 1.00 0.00 N ATOM 0 H ASN A 55 -0.540 11.600 8.080 1.00 0.00 H new ATOM 0 HA ASN A 55 -0.238 12.903 10.501 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -0.857 10.013 9.788 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -0.914 10.598 11.439 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -4.305 11.384 10.955 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -3.080 10.477 11.850 1.00 0.00 H new ATOM 769 N ALA A 56 1.872 10.357 10.249 1.00 0.00 N ATOM 770 CA ALA A 56 3.145 9.842 10.739 1.00 0.00 C ATOM 771 C ALA A 56 4.283 10.195 9.788 1.00 0.00 C ATOM 772 O ALA A 56 4.051 10.554 8.634 1.00 0.00 O ATOM 773 CB ALA A 56 3.065 8.335 10.933 1.00 0.00 C ATOM 0 H ALA A 56 1.401 9.749 9.579 1.00 0.00 H new ATOM 0 HA ALA A 56 3.352 10.311 11.701 1.00 0.00 H new ATOM 0 HB1 ALA A 56 4.022 7.964 11.299 1.00 0.00 H new ATOM 0 HB2 ALA A 56 2.285 8.102 11.658 1.00 0.00 H new ATOM 0 HB3 ALA A 56 2.831 7.858 9.982 1.00 0.00 H new ATOM 779 N ASN A 57 5.513 10.091 10.280 1.00 0.00 N ATOM 780 CA ASN A 57 6.688 10.401 9.473 1.00 0.00 C ATOM 781 C ASN A 57 7.043 9.233 8.558 1.00 0.00 C ATOM 782 O ASN A 57 7.413 9.427 7.400 1.00 0.00 O ATOM 783 CB ASN A 57 7.877 10.738 10.374 1.00 0.00 C ATOM 784 CG ASN A 57 7.780 12.132 10.963 1.00 0.00 C ATOM 785 OD1 ASN A 57 6.711 12.560 11.401 1.00 0.00 O ATOM 786 ND2 ASN A 57 8.898 12.848 10.977 1.00 0.00 N ATOM 0 H ASN A 57 5.722 9.795 11.233 1.00 0.00 H new ATOM 0 HA ASN A 57 6.454 11.267 8.853 1.00 0.00 H new ATOM 0 HB2 ASN A 57 7.935 10.009 11.182 1.00 0.00 H new ATOM 0 HB3 ASN A 57 8.800 10.652 9.800 1.00 0.00 H new ATOM 0 HD21 ASN A 57 8.894 13.793 11.361 1.00 0.00 H new ATOM 0 HD22 ASN A 57 9.761 12.453 10.603 1.00 0.00 H new ATOM 793 N THR A 58 6.929 8.019 9.087 1.00 0.00 N ATOM 794 CA THR A 58 7.238 6.819 8.320 1.00 0.00 C ATOM 795 C THR A 58 6.162 5.755 8.505 1.00 0.00 C ATOM 796 O THR A 58 5.221 5.937 9.278 1.00 0.00 O ATOM 797 CB THR A 58 8.602 6.229 8.725 1.00 0.00 C ATOM 798 OG1 THR A 58 8.737 6.241 10.151 1.00 0.00 O ATOM 799 CG2 THR A 58 9.741 7.017 8.096 1.00 0.00 C ATOM 0 H THR A 58 6.625 7.841 10.044 1.00 0.00 H new ATOM 0 HA THR A 58 7.275 7.115 7.272 1.00 0.00 H new ATOM 0 HB THR A 58 8.650 5.201 8.364 1.00 0.00 H new ATOM 0 HG1 THR A 58 9.683 6.335 10.389 1.00 0.00 H new ATOM 0 HG21 THR A 58 10.694 6.582 8.396 1.00 0.00 H new ATOM 0 HG22 THR A 58 9.652 6.981 7.010 1.00 0.00 H new ATOM 0 HG23 THR A 58 9.694 8.054 8.430 1.00 0.00 H new ATOM 807 N CYS A 59 6.307 4.643 7.792 1.00 0.00 N ATOM 808 CA CYS A 59 5.347 3.549 7.877 1.00 0.00 C ATOM 809 C CYS A 59 4.848 3.374 9.308 1.00 0.00 C ATOM 810 O CYS A 59 5.623 3.362 10.265 1.00 0.00 O ATOM 811 CB CYS A 59 5.982 2.247 7.384 1.00 0.00 C ATOM 812 SG CYS A 59 4.781 0.927 7.018 1.00 0.00 S ATOM 0 H CYS A 59 7.081 4.476 7.149 1.00 0.00 H new ATOM 0 HA CYS A 59 4.496 3.794 7.241 1.00 0.00 H new ATOM 0 HB2 CYS A 59 6.562 2.456 6.485 1.00 0.00 H new ATOM 0 HB3 CYS A 59 6.682 1.888 8.139 1.00 0.00 H new ATOM 817 N PRO A 60 3.523 3.234 9.460 1.00 0.00 N ATOM 818 CA PRO A 60 2.890 3.056 10.770 1.00 0.00 C ATOM 819 C PRO A 60 3.203 1.696 11.385 1.00 0.00 C ATOM 820 O PRO A 60 2.631 1.319 12.409 1.00 0.00 O ATOM 821 CB PRO A 60 1.395 3.172 10.461 1.00 0.00 C ATOM 822 CG PRO A 60 1.273 2.777 9.030 1.00 0.00 C ATOM 823 CD PRO A 60 2.540 3.238 8.363 1.00 0.00 C ATOM 0 HA PRO A 60 3.246 3.786 11.497 1.00 0.00 H new ATOM 0 HB2 PRO A 60 0.806 2.518 11.104 1.00 0.00 H new ATOM 0 HB3 PRO A 60 1.035 4.188 10.624 1.00 0.00 H new ATOM 0 HG2 PRO A 60 1.151 1.698 8.932 1.00 0.00 H new ATOM 0 HG3 PRO A 60 0.400 3.240 8.571 1.00 0.00 H new ATOM 0 HD2 PRO A 60 2.836 2.568 7.556 1.00 0.00 H new ATOM 0 HD3 PRO A 60 2.427 4.231 7.928 1.00 0.00 H new ATOM 831 N THR A 61 4.114 0.962 10.754 1.00 0.00 N ATOM 832 CA THR A 61 4.503 -0.357 11.239 1.00 0.00 C ATOM 833 C THR A 61 6.009 -0.440 11.460 1.00 0.00 C ATOM 834 O THR A 61 6.482 -0.412 12.597 1.00 0.00 O ATOM 835 CB THR A 61 4.078 -1.464 10.256 1.00 0.00 C ATOM 836 OG1 THR A 61 2.667 -1.396 10.021 1.00 0.00 O ATOM 837 CG2 THR A 61 4.442 -2.838 10.798 1.00 0.00 C ATOM 0 H THR A 61 4.597 1.258 9.906 1.00 0.00 H new ATOM 0 HA THR A 61 3.991 -0.508 12.189 1.00 0.00 H new ATOM 0 HB THR A 61 4.610 -1.309 9.317 1.00 0.00 H new ATOM 0 HG1 THR A 61 2.405 -2.102 9.394 1.00 0.00 H new ATOM 0 HG21 THR A 61 4.132 -3.604 10.087 1.00 0.00 H new ATOM 0 HG22 THR A 61 5.520 -2.896 10.947 1.00 0.00 H new ATOM 0 HG23 THR A 61 3.935 -3.000 11.749 1.00 0.00 H new ATOM 845 N CYS A 62 6.758 -0.541 10.368 1.00 0.00 N ATOM 846 CA CYS A 62 8.211 -0.628 10.442 1.00 0.00 C ATOM 847 C CYS A 62 8.836 0.762 10.526 1.00 0.00 C ATOM 848 O CYS A 62 10.010 0.907 10.866 1.00 0.00 O ATOM 849 CB CYS A 62 8.762 -1.374 9.225 1.00 0.00 C ATOM 850 SG CYS A 62 8.328 -0.612 7.628 1.00 0.00 S ATOM 0 H CYS A 62 6.382 -0.565 9.420 1.00 0.00 H new ATOM 0 HA CYS A 62 8.471 -1.179 11.346 1.00 0.00 H new ATOM 0 HB2 CYS A 62 9.848 -1.429 9.306 1.00 0.00 H new ATOM 0 HB3 CYS A 62 8.389 -2.398 9.240 1.00 0.00 H new ATOM 855 N ARG A 63 8.042 1.781 10.213 1.00 0.00 N ATOM 856 CA ARG A 63 8.516 3.159 10.252 1.00 0.00 C ATOM 857 C ARG A 63 9.714 3.348 9.326 1.00 0.00 C ATOM 858 O ARG A 63 10.759 3.852 9.739 1.00 0.00 O ATOM 859 CB ARG A 63 8.896 3.550 11.681 1.00 0.00 C ATOM 860 CG ARG A 63 7.815 3.242 12.704 1.00 0.00 C ATOM 861 CD ARG A 63 7.914 4.160 13.913 1.00 0.00 C ATOM 862 NE ARG A 63 8.776 3.604 14.953 1.00 0.00 N ATOM 863 CZ ARG A 63 8.365 2.713 15.849 1.00 0.00 C ATOM 864 NH1 ARG A 63 7.113 2.279 15.831 1.00 0.00 N ATOM 865 NH2 ARG A 63 9.209 2.254 16.764 1.00 0.00 N ATOM 0 H ARG A 63 7.068 1.678 9.930 1.00 0.00 H new ATOM 0 HA ARG A 63 7.708 3.805 9.909 1.00 0.00 H new ATOM 0 HB2 ARG A 63 9.810 3.026 11.961 1.00 0.00 H new ATOM 0 HB3 ARG A 63 9.119 4.617 11.710 1.00 0.00 H new ATOM 0 HG2 ARG A 63 6.834 3.351 12.242 1.00 0.00 H new ATOM 0 HG3 ARG A 63 7.902 2.204 13.026 1.00 0.00 H new ATOM 0 HD2 ARG A 63 8.302 5.130 13.601 1.00 0.00 H new ATOM 0 HD3 ARG A 63 6.918 4.331 14.321 1.00 0.00 H new ATOM 0 HE ARG A 63 9.746 3.917 14.994 1.00 0.00 H new ATOM 0 HH11 ARG A 63 6.462 2.629 15.128 1.00 0.00 H new ATOM 0 HH12 ARG A 63 6.800 1.595 16.520 1.00 0.00 H new ATOM 0 HH21 ARG A 63 10.174 2.585 16.780 1.00 0.00 H new ATOM 0 HH22 ARG A 63 8.893 1.570 17.452 1.00 0.00 H new ATOM 879 N LYS A 64 9.556 2.939 8.071 1.00 0.00 N ATOM 880 CA LYS A 64 10.623 3.063 7.086 1.00 0.00 C ATOM 881 C LYS A 64 10.463 4.341 6.268 1.00 0.00 C ATOM 882 O LYS A 64 9.351 4.838 6.084 1.00 0.00 O ATOM 883 CB LYS A 64 10.630 1.848 6.156 1.00 0.00 C ATOM 884 CG LYS A 64 12.017 1.462 5.670 1.00 0.00 C ATOM 885 CD LYS A 64 12.653 0.418 6.573 1.00 0.00 C ATOM 886 CE LYS A 64 13.059 1.013 7.913 1.00 0.00 C ATOM 887 NZ LYS A 64 11.952 0.948 8.907 1.00 0.00 N ATOM 0 H LYS A 64 8.698 2.519 7.713 1.00 0.00 H new ATOM 0 HA LYS A 64 11.572 3.110 7.620 1.00 0.00 H new ATOM 0 HB2 LYS A 64 10.188 0.999 6.677 1.00 0.00 H new ATOM 0 HB3 LYS A 64 9.997 2.057 5.294 1.00 0.00 H new ATOM 0 HG2 LYS A 64 11.953 1.075 4.653 1.00 0.00 H new ATOM 0 HG3 LYS A 64 12.651 2.348 5.634 1.00 0.00 H new ATOM 0 HD2 LYS A 64 11.952 -0.401 6.735 1.00 0.00 H new ATOM 0 HD3 LYS A 64 13.529 -0.005 6.081 1.00 0.00 H new ATOM 0 HE2 LYS A 64 13.926 0.478 8.300 1.00 0.00 H new ATOM 0 HE3 LYS A 64 13.361 2.051 7.773 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 11.832 1.879 9.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 11.070 0.678 8.427 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 12.180 0.241 9.635 1.00 0.00 H new ATOM 901 N LYS A 65 11.580 4.869 5.778 1.00 0.00 N ATOM 902 CA LYS A 65 11.564 6.087 4.978 1.00 0.00 C ATOM 903 C LYS A 65 10.534 5.988 3.857 1.00 0.00 C ATOM 904 O LYS A 65 10.823 5.466 2.780 1.00 0.00 O ATOM 905 CB LYS A 65 12.951 6.353 4.388 1.00 0.00 C ATOM 906 CG LYS A 65 13.878 7.103 5.328 1.00 0.00 C ATOM 907 CD LYS A 65 13.666 8.605 5.239 1.00 0.00 C ATOM 908 CE LYS A 65 14.013 9.296 6.549 1.00 0.00 C ATOM 909 NZ LYS A 65 14.292 10.746 6.354 1.00 0.00 N ATOM 0 H LYS A 65 12.508 4.471 5.922 1.00 0.00 H new ATOM 0 HA LYS A 65 11.288 6.916 5.630 1.00 0.00 H new ATOM 0 HB2 LYS A 65 13.411 5.402 4.120 1.00 0.00 H new ATOM 0 HB3 LYS A 65 12.841 6.925 3.467 1.00 0.00 H new ATOM 0 HG2 LYS A 65 13.706 6.770 6.352 1.00 0.00 H new ATOM 0 HG3 LYS A 65 14.914 6.866 5.085 1.00 0.00 H new ATOM 0 HD2 LYS A 65 14.281 9.013 4.437 1.00 0.00 H new ATOM 0 HD3 LYS A 65 12.627 8.812 4.981 1.00 0.00 H new ATOM 0 HE2 LYS A 65 13.189 9.176 7.252 1.00 0.00 H new ATOM 0 HE3 LYS A 65 14.884 8.815 6.994 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 14.524 11.181 7.270 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 15.095 10.861 5.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 13.452 11.210 5.953 1.00 0.00 H new ATOM 923 N ILE A 66 9.333 6.495 4.117 1.00 0.00 N ATOM 924 CA ILE A 66 8.262 6.466 3.129 1.00 0.00 C ATOM 925 C ILE A 66 7.705 7.863 2.880 1.00 0.00 C ATOM 926 O ILE A 66 7.637 8.686 3.792 1.00 0.00 O ATOM 927 CB ILE A 66 7.114 5.539 3.570 1.00 0.00 C ATOM 928 CG1 ILE A 66 6.446 6.085 4.834 1.00 0.00 C ATOM 929 CG2 ILE A 66 7.633 4.128 3.807 1.00 0.00 C ATOM 930 CD1 ILE A 66 5.104 5.453 5.129 1.00 0.00 C ATOM 0 H ILE A 66 9.078 6.931 5.003 1.00 0.00 H new ATOM 0 HA ILE A 66 8.695 6.081 2.206 1.00 0.00 H new ATOM 0 HB ILE A 66 6.370 5.503 2.774 1.00 0.00 H new ATOM 0 HG12 ILE A 66 7.109 5.924 5.684 1.00 0.00 H new ATOM 0 HG13 ILE A 66 6.316 7.162 4.730 1.00 0.00 H new ATOM 0 HG21 ILE A 66 6.810 3.485 4.118 1.00 0.00 H new ATOM 0 HG22 ILE A 66 8.068 3.741 2.886 1.00 0.00 H new ATOM 0 HG23 ILE A 66 8.394 4.146 4.587 1.00 0.00 H new ATOM 0 HD11 ILE A 66 4.689 5.888 6.038 1.00 0.00 H new ATOM 0 HD12 ILE A 66 4.425 5.636 4.296 1.00 0.00 H new ATOM 0 HD13 ILE A 66 5.230 4.379 5.265 1.00 0.00 H new ATOM 942 N ASN A 67 7.307 8.123 1.639 1.00 0.00 N ATOM 943 CA ASN A 67 6.754 9.421 1.270 1.00 0.00 C ATOM 944 C ASN A 67 6.014 9.339 -0.062 1.00 0.00 C ATOM 945 O ASN A 67 5.919 8.270 -0.666 1.00 0.00 O ATOM 946 CB ASN A 67 7.867 10.467 1.183 1.00 0.00 C ATOM 947 CG ASN A 67 8.622 10.401 -0.131 1.00 0.00 C ATOM 948 OD1 ASN A 67 9.322 9.427 -0.409 1.00 0.00 O ATOM 949 ND2 ASN A 67 8.482 11.439 -0.946 1.00 0.00 N ATOM 0 H ASN A 67 7.357 7.452 0.872 1.00 0.00 H new ATOM 0 HA ASN A 67 6.044 9.718 2.042 1.00 0.00 H new ATOM 0 HB2 ASN A 67 7.437 11.462 1.302 1.00 0.00 H new ATOM 0 HB3 ASN A 67 8.565 10.320 2.007 1.00 0.00 H new ATOM 0 HD21 ASN A 67 8.965 11.451 -1.844 1.00 0.00 H new ATOM 0 HD22 ASN A 67 7.891 12.225 -0.674 1.00 0.00 H new ATOM 956 N HIS A 68 5.491 10.475 -0.513 1.00 0.00 N ATOM 957 CA HIS A 68 4.760 10.531 -1.774 1.00 0.00 C ATOM 958 C HIS A 68 4.674 11.965 -2.288 1.00 0.00 C ATOM 959 O HIS A 68 4.841 12.920 -1.528 1.00 0.00 O ATOM 960 CB HIS A 68 3.355 9.954 -1.600 1.00 0.00 C ATOM 961 CG HIS A 68 2.465 10.176 -2.784 1.00 0.00 C ATOM 962 ND1 HIS A 68 2.755 9.695 -4.044 1.00 0.00 N ATOM 963 CD2 HIS A 68 1.285 10.830 -2.895 1.00 0.00 C ATOM 964 CE1 HIS A 68 1.793 10.046 -4.878 1.00 0.00 C ATOM 965 NE2 HIS A 68 0.888 10.735 -4.206 1.00 0.00 N ATOM 0 H HIS A 68 5.560 11.368 -0.025 1.00 0.00 H new ATOM 0 HA HIS A 68 5.302 9.933 -2.507 1.00 0.00 H new ATOM 0 HB2 HIS A 68 3.432 8.884 -1.409 1.00 0.00 H new ATOM 0 HB3 HIS A 68 2.894 10.402 -0.720 1.00 0.00 H new ATOM 0 HD2 HIS A 68 0.754 11.333 -2.100 1.00 0.00 H new ATOM 0 HE1 HIS A 68 1.753 9.810 -5.931 1.00 0.00 H new ATOM 0 HE2 HIS A 68 0.034 11.132 -4.597 1.00 0.00 H new ATOM 973 N LYS A 69 4.413 12.110 -3.583 1.00 0.00 N ATOM 974 CA LYS A 69 4.304 13.427 -4.199 1.00 0.00 C ATOM 975 C LYS A 69 2.871 13.945 -4.127 1.00 0.00 C ATOM 976 O LYS A 69 2.673 15.154 -4.025 1.00 0.00 O ATOM 977 CB LYS A 69 4.763 13.369 -5.658 1.00 0.00 C ATOM 978 CG LYS A 69 4.727 14.715 -6.361 1.00 0.00 C ATOM 979 CD LYS A 69 5.997 15.510 -6.109 1.00 0.00 C ATOM 980 CE LYS A 69 6.026 16.790 -6.930 1.00 0.00 C ATOM 981 NZ LYS A 69 6.422 16.534 -8.343 1.00 0.00 N ATOM 0 H LYS A 69 4.273 11.331 -4.226 1.00 0.00 H new ATOM 0 HA LYS A 69 4.948 14.113 -3.648 1.00 0.00 H new ATOM 0 HB2 LYS A 69 5.779 12.976 -5.695 1.00 0.00 H new ATOM 0 HB3 LYS A 69 4.130 12.668 -6.202 1.00 0.00 H new ATOM 0 HG2 LYS A 69 4.598 14.563 -7.433 1.00 0.00 H new ATOM 0 HG3 LYS A 69 3.865 15.285 -6.014 1.00 0.00 H new ATOM 0 HD2 LYS A 69 6.070 15.755 -5.049 1.00 0.00 H new ATOM 0 HD3 LYS A 69 6.865 14.899 -6.356 1.00 0.00 H new ATOM 0 HE2 LYS A 69 5.042 17.258 -6.908 1.00 0.00 H new ATOM 0 HE3 LYS A 69 6.724 17.495 -6.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 6.430 17.431 -8.869 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 7.372 16.111 -8.366 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 5.741 15.881 -8.781 1.00 0.00 H new TER 995 LYS A 69 HETATM 996 ZN ZN A 201 -7.027 0.421 6.112 1.00 0.00 ZN HETATM 997 ZN ZN A 401 6.245 -0.943 6.816 1.00 0.00 ZN