USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 390 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 35 HIS HD1 : A 35 HIS ND1 : A 401 ZNZN :(H bumps) USER MOD Set 1.1: A 20 LYS NZ :NH3+ -159:sc= -0.0703 (180deg=-0.463) USER MOD Set 1.2: A 54 THR OG1 : rot -101:sc= 0.457 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 20:sc= 0.582 USER MOD Single : A 5 SER OG : rot 180:sc= -0.0231 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0.0637 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 HIS : no HD1:sc= -3.96! C(o=-4!,f=-2.8!) USER MOD Single : A 26 CYS SG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= -4.44! C(o=-4.4!,f=-7!) USER MOD Single : A 31 THR OG1 : rot -158:sc= 0.0912 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 MET CE :methyl 160:sc= -4.39! (180deg=-6.64!) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot -57:sc= 1.25 USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 84:sc= 1.09 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 GLN : amide:sc= -0.394 X(o=-0.39,f=-0.075) USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -39.700 37.457 -3.549 1.00 0.00 N ATOM 2 CA GLY A 1 -41.119 37.294 -3.295 1.00 0.00 C ATOM 3 C GLY A 1 -41.491 35.861 -2.974 1.00 0.00 C ATOM 4 O GLY A 1 -41.059 35.313 -1.959 1.00 0.00 O ATOM 0 H1 GLY A 1 -39.498 38.454 -3.763 1.00 0.00 H new ATOM 0 H2 GLY A 1 -39.161 37.168 -2.708 1.00 0.00 H new ATOM 0 H3 GLY A 1 -39.422 36.866 -4.358 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -41.412 37.937 -2.465 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -41.681 37.625 -4.168 1.00 0.00 H new ATOM 8 N SER A 2 -42.297 35.251 -3.837 1.00 0.00 N ATOM 9 CA SER A 2 -42.731 33.874 -3.636 1.00 0.00 C ATOM 10 C SER A 2 -42.360 33.006 -4.835 1.00 0.00 C ATOM 11 O SER A 2 -42.353 33.473 -5.974 1.00 0.00 O ATOM 12 CB SER A 2 -44.243 33.822 -3.404 1.00 0.00 C ATOM 13 OG SER A 2 -44.749 35.100 -3.058 1.00 0.00 O ATOM 0 H SER A 2 -42.663 35.689 -4.682 1.00 0.00 H new ATOM 0 HA SER A 2 -42.221 33.484 -2.755 1.00 0.00 H new ATOM 0 HB2 SER A 2 -44.740 33.462 -4.305 1.00 0.00 H new ATOM 0 HB3 SER A 2 -44.468 33.111 -2.609 1.00 0.00 H new ATOM 0 HG SER A 2 -45.717 35.041 -2.917 1.00 0.00 H new ATOM 18 N SER A 3 -42.050 31.741 -4.568 1.00 0.00 N ATOM 19 CA SER A 3 -41.672 30.808 -5.624 1.00 0.00 C ATOM 20 C SER A 3 -41.949 29.369 -5.200 1.00 0.00 C ATOM 21 O SER A 3 -43.040 28.845 -5.416 1.00 0.00 O ATOM 22 CB SER A 3 -40.193 30.974 -5.975 1.00 0.00 C ATOM 23 OG SER A 3 -39.997 32.063 -6.860 1.00 0.00 O ATOM 0 H SER A 3 -42.053 31.339 -3.631 1.00 0.00 H new ATOM 0 HA SER A 3 -42.273 31.031 -6.506 1.00 0.00 H new ATOM 0 HB2 SER A 3 -39.616 31.133 -5.064 1.00 0.00 H new ATOM 0 HB3 SER A 3 -39.820 30.058 -6.433 1.00 0.00 H new ATOM 0 HG SER A 3 -40.766 32.668 -6.809 1.00 0.00 H new ATOM 28 N GLY A 4 -40.948 28.735 -4.595 1.00 0.00 N ATOM 29 CA GLY A 4 -41.101 27.362 -4.151 1.00 0.00 C ATOM 30 C GLY A 4 -39.775 26.636 -4.040 1.00 0.00 C ATOM 31 O GLY A 4 -38.835 26.931 -4.779 1.00 0.00 O ATOM 0 H GLY A 4 -40.035 29.148 -4.405 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -41.600 27.351 -3.182 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -41.747 26.828 -4.848 1.00 0.00 H new ATOM 35 N SER A 5 -39.697 25.686 -3.113 1.00 0.00 N ATOM 36 CA SER A 5 -38.474 24.921 -2.905 1.00 0.00 C ATOM 37 C SER A 5 -38.587 24.046 -1.659 1.00 0.00 C ATOM 38 O SER A 5 -38.899 24.532 -0.573 1.00 0.00 O ATOM 39 CB SER A 5 -37.275 25.861 -2.774 1.00 0.00 C ATOM 40 OG SER A 5 -37.598 26.992 -1.985 1.00 0.00 O ATOM 0 H SER A 5 -40.466 25.428 -2.495 1.00 0.00 H new ATOM 0 HA SER A 5 -38.327 24.275 -3.771 1.00 0.00 H new ATOM 0 HB2 SER A 5 -36.438 25.327 -2.324 1.00 0.00 H new ATOM 0 HB3 SER A 5 -36.952 26.184 -3.764 1.00 0.00 H new ATOM 0 HG SER A 5 -36.815 27.577 -1.915 1.00 0.00 H new ATOM 45 N SER A 6 -38.329 22.753 -1.828 1.00 0.00 N ATOM 46 CA SER A 6 -38.406 21.809 -0.719 1.00 0.00 C ATOM 47 C SER A 6 -37.011 21.431 -0.230 1.00 0.00 C ATOM 48 O SER A 6 -36.859 20.741 0.777 1.00 0.00 O ATOM 49 CB SER A 6 -39.167 20.551 -1.144 1.00 0.00 C ATOM 50 OG SER A 6 -38.316 19.418 -1.151 1.00 0.00 O ATOM 0 H SER A 6 -38.065 22.336 -2.721 1.00 0.00 H new ATOM 0 HA SER A 6 -38.942 22.291 0.099 1.00 0.00 H new ATOM 0 HB2 SER A 6 -40.001 20.379 -0.463 1.00 0.00 H new ATOM 0 HB3 SER A 6 -39.591 20.697 -2.137 1.00 0.00 H new ATOM 0 HG SER A 6 -38.826 18.627 -1.424 1.00 0.00 H new ATOM 55 N GLY A 7 -35.993 21.890 -0.954 1.00 0.00 N ATOM 56 CA GLY A 7 -34.623 21.591 -0.578 1.00 0.00 C ATOM 57 C GLY A 7 -33.680 21.609 -1.765 1.00 0.00 C ATOM 58 O GLY A 7 -33.889 22.355 -2.722 1.00 0.00 O ATOM 0 H GLY A 7 -36.093 22.462 -1.792 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -34.286 22.317 0.162 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -34.585 20.611 -0.103 1.00 0.00 H new ATOM 62 N PHE A 8 -32.639 20.787 -1.705 1.00 0.00 N ATOM 63 CA PHE A 8 -31.659 20.713 -2.782 1.00 0.00 C ATOM 64 C PHE A 8 -31.115 19.295 -2.927 1.00 0.00 C ATOM 65 O PHE A 8 -30.922 18.587 -1.938 1.00 0.00 O ATOM 66 CB PHE A 8 -30.508 21.687 -2.521 1.00 0.00 C ATOM 67 CG PHE A 8 -30.762 23.070 -3.050 1.00 0.00 C ATOM 68 CD1 PHE A 8 -30.916 23.289 -4.409 1.00 0.00 C ATOM 69 CD2 PHE A 8 -30.848 24.151 -2.188 1.00 0.00 C ATOM 70 CE1 PHE A 8 -31.150 24.560 -4.899 1.00 0.00 C ATOM 71 CE2 PHE A 8 -31.081 25.424 -2.671 1.00 0.00 C ATOM 72 CZ PHE A 8 -31.233 25.630 -4.028 1.00 0.00 C ATOM 0 H PHE A 8 -32.452 20.162 -0.921 1.00 0.00 H new ATOM 0 HA PHE A 8 -32.157 20.989 -3.711 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -30.328 21.745 -1.448 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -29.599 21.294 -2.976 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -30.852 22.456 -5.094 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -30.731 23.997 -1.125 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -31.268 24.717 -5.961 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -31.144 26.258 -1.988 1.00 0.00 H new ATOM 0 HZ PHE A 8 -31.416 26.624 -4.408 1.00 0.00 H new ATOM 81 N VAL A 9 -30.871 18.884 -4.168 1.00 0.00 N ATOM 82 CA VAL A 9 -30.349 17.551 -4.444 1.00 0.00 C ATOM 83 C VAL A 9 -29.569 17.526 -5.753 1.00 0.00 C ATOM 84 O VAL A 9 -30.133 17.730 -6.828 1.00 0.00 O ATOM 85 CB VAL A 9 -31.481 16.509 -4.513 1.00 0.00 C ATOM 86 CG1 VAL A 9 -32.613 17.007 -5.399 1.00 0.00 C ATOM 87 CG2 VAL A 9 -30.948 15.176 -5.017 1.00 0.00 C ATOM 0 H VAL A 9 -31.027 19.456 -4.998 1.00 0.00 H new ATOM 0 HA VAL A 9 -29.680 17.296 -3.622 1.00 0.00 H new ATOM 0 HB VAL A 9 -31.876 16.361 -3.508 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -33.403 16.257 -5.435 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -33.012 17.936 -4.991 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -32.235 17.185 -6.406 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -31.761 14.452 -5.059 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -30.526 15.306 -6.013 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -30.175 14.814 -4.340 1.00 0.00 H new ATOM 97 N LYS A 10 -28.268 17.276 -5.656 1.00 0.00 N ATOM 98 CA LYS A 10 -27.408 17.221 -6.832 1.00 0.00 C ATOM 99 C LYS A 10 -25.983 16.836 -6.448 1.00 0.00 C ATOM 100 O LYS A 10 -25.311 16.100 -7.171 1.00 0.00 O ATOM 101 CB LYS A 10 -27.408 18.573 -7.551 1.00 0.00 C ATOM 102 CG LYS A 10 -26.087 18.901 -8.225 1.00 0.00 C ATOM 103 CD LYS A 10 -26.241 20.030 -9.231 1.00 0.00 C ATOM 104 CE LYS A 10 -26.765 19.520 -10.564 1.00 0.00 C ATOM 105 NZ LYS A 10 -25.703 19.502 -11.608 1.00 0.00 N ATOM 0 H LYS A 10 -27.785 17.108 -4.773 1.00 0.00 H new ATOM 0 HA LYS A 10 -27.801 16.458 -7.504 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -28.200 18.577 -8.300 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -27.645 19.358 -6.832 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -25.352 19.182 -7.471 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -25.704 18.013 -8.728 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -26.923 20.782 -8.834 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -25.279 20.520 -9.380 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -27.165 18.514 -10.436 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -27.589 20.151 -10.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -26.101 19.148 -12.502 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -25.338 20.466 -11.749 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -24.927 18.879 -11.304 1.00 0.00 H new ATOM 115 N THR A 11 -25.528 17.338 -5.304 1.00 0.00 N ATOM 116 CA THR A 11 -24.184 17.047 -4.824 1.00 0.00 C ATOM 117 C THR A 11 -24.060 15.592 -4.385 1.00 0.00 C ATOM 118 O THR A 11 -25.054 14.871 -4.301 1.00 0.00 O ATOM 119 CB THR A 11 -23.798 17.961 -3.646 1.00 0.00 C ATOM 120 OG1 THR A 11 -24.600 19.147 -3.662 1.00 0.00 O ATOM 121 CG2 THR A 11 -22.325 18.337 -3.713 1.00 0.00 C ATOM 0 H THR A 11 -26.071 17.948 -4.693 1.00 0.00 H new ATOM 0 HA THR A 11 -23.504 17.232 -5.656 1.00 0.00 H new ATOM 0 HB THR A 11 -23.976 17.416 -2.719 1.00 0.00 H new ATOM 0 HG1 THR A 11 -24.349 19.722 -2.909 1.00 0.00 H new ATOM 0 HG21 THR A 11 -22.076 18.983 -2.871 1.00 0.00 H new ATOM 0 HG22 THR A 11 -21.717 17.434 -3.670 1.00 0.00 H new ATOM 0 HG23 THR A 11 -22.126 18.864 -4.646 1.00 0.00 H new ATOM 129 N VAL A 12 -22.832 15.165 -4.106 1.00 0.00 N ATOM 130 CA VAL A 12 -22.578 13.796 -3.674 1.00 0.00 C ATOM 131 C VAL A 12 -21.600 13.761 -2.506 1.00 0.00 C ATOM 132 O VAL A 12 -20.388 13.859 -2.694 1.00 0.00 O ATOM 133 CB VAL A 12 -22.017 12.940 -4.824 1.00 0.00 C ATOM 134 CG1 VAL A 12 -20.756 13.572 -5.396 1.00 0.00 C ATOM 135 CG2 VAL A 12 -21.743 11.522 -4.348 1.00 0.00 C ATOM 0 H VAL A 12 -21.998 15.748 -4.172 1.00 0.00 H new ATOM 0 HA VAL A 12 -23.535 13.382 -3.356 1.00 0.00 H new ATOM 0 HB VAL A 12 -22.764 12.895 -5.617 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -20.374 12.952 -6.208 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -20.988 14.567 -5.777 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -20.001 13.650 -4.614 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -21.347 10.931 -5.174 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -21.016 11.545 -3.537 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -22.670 11.072 -3.992 1.00 0.00 H new ATOM 145 N GLU A 13 -22.136 13.620 -1.297 1.00 0.00 N ATOM 146 CA GLU A 13 -21.309 13.573 -0.096 1.00 0.00 C ATOM 147 C GLU A 13 -21.043 12.130 0.324 1.00 0.00 C ATOM 148 O GLU A 13 -21.862 11.507 1.000 1.00 0.00 O ATOM 149 CB GLU A 13 -21.986 14.331 1.046 1.00 0.00 C ATOM 150 CG GLU A 13 -22.437 15.732 0.665 1.00 0.00 C ATOM 151 CD GLU A 13 -23.942 15.845 0.531 1.00 0.00 C ATOM 152 OE1 GLU A 13 -24.619 14.794 0.526 1.00 0.00 O ATOM 153 OE2 GLU A 13 -24.445 16.983 0.432 1.00 0.00 O ATOM 0 H GLU A 13 -23.138 13.536 -1.123 1.00 0.00 H new ATOM 0 HA GLU A 13 -20.355 14.049 -0.323 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -22.850 13.761 1.387 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -21.295 14.397 1.887 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -22.089 16.439 1.418 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -21.970 16.016 -0.278 1.00 0.00 H new ATOM 158 N ASP A 14 -19.892 11.604 -0.083 1.00 0.00 N ATOM 159 CA ASP A 14 -19.517 10.236 0.251 1.00 0.00 C ATOM 160 C ASP A 14 -18.042 9.988 -0.047 1.00 0.00 C ATOM 161 O ASP A 14 -17.569 10.248 -1.155 1.00 0.00 O ATOM 162 CB ASP A 14 -20.381 9.243 -0.529 1.00 0.00 C ATOM 163 CG ASP A 14 -20.830 8.072 0.326 1.00 0.00 C ATOM 164 OD1 ASP A 14 -20.210 7.837 1.384 1.00 0.00 O ATOM 165 OD2 ASP A 14 -21.802 7.391 -0.066 1.00 0.00 O ATOM 0 H ASP A 14 -19.203 12.105 -0.645 1.00 0.00 H new ATOM 0 HA ASP A 14 -19.683 10.091 1.318 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -21.257 9.759 -0.923 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -19.819 8.870 -1.385 1.00 0.00 H new ATOM 169 N LYS A 15 -17.317 9.487 0.947 1.00 0.00 N ATOM 170 CA LYS A 15 -15.895 9.205 0.793 1.00 0.00 C ATOM 171 C LYS A 15 -15.382 8.352 1.949 1.00 0.00 C ATOM 172 O LYS A 15 -16.121 8.048 2.886 1.00 0.00 O ATOM 173 CB LYS A 15 -15.101 10.510 0.715 1.00 0.00 C ATOM 174 CG LYS A 15 -15.444 11.497 1.818 1.00 0.00 C ATOM 175 CD LYS A 15 -15.628 12.903 1.270 1.00 0.00 C ATOM 176 CE LYS A 15 -14.397 13.369 0.506 1.00 0.00 C ATOM 177 NZ LYS A 15 -14.743 13.860 -0.857 1.00 0.00 N ATOM 0 H LYS A 15 -17.692 9.267 1.870 1.00 0.00 H new ATOM 0 HA LYS A 15 -15.758 8.649 -0.134 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -14.036 10.281 0.762 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -15.284 10.980 -0.251 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -16.357 11.179 2.321 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -14.651 11.498 2.566 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -16.497 12.927 0.612 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -15.830 13.591 2.091 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -13.903 14.164 1.064 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -13.686 12.547 0.426 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -13.878 14.168 -1.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -15.192 13.094 -1.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -15.401 14.661 -0.781 1.00 0.00 H new ATOM 187 N TYR A 16 -14.111 7.971 1.877 1.00 0.00 N ATOM 188 CA TYR A 16 -13.499 7.153 2.917 1.00 0.00 C ATOM 189 C TYR A 16 -12.475 7.958 3.711 1.00 0.00 C ATOM 190 O TYR A 16 -12.151 9.092 3.360 1.00 0.00 O ATOM 191 CB TYR A 16 -12.830 5.923 2.300 1.00 0.00 C ATOM 192 CG TYR A 16 -13.720 5.167 1.340 1.00 0.00 C ATOM 193 CD1 TYR A 16 -13.822 5.550 0.009 1.00 0.00 C ATOM 194 CD2 TYR A 16 -14.460 4.070 1.764 1.00 0.00 C ATOM 195 CE1 TYR A 16 -14.634 4.863 -0.873 1.00 0.00 C ATOM 196 CE2 TYR A 16 -15.274 3.376 0.890 1.00 0.00 C ATOM 197 CZ TYR A 16 -15.358 3.776 -0.427 1.00 0.00 C ATOM 198 OH TYR A 16 -16.169 3.089 -1.301 1.00 0.00 O ATOM 0 H TYR A 16 -13.485 8.216 1.110 1.00 0.00 H new ATOM 0 HA TYR A 16 -14.286 6.828 3.598 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -11.927 6.236 1.776 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -12.518 5.251 3.099 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -13.256 6.400 -0.343 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -14.398 3.754 2.795 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -14.702 5.175 -1.905 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -15.841 2.525 1.236 1.00 0.00 H new ATOM 0 HH TYR A 16 -16.608 2.351 -0.829 1.00 0.00 H new ATOM 207 N LYS A 17 -11.968 7.361 4.786 1.00 0.00 N ATOM 208 CA LYS A 17 -10.979 8.019 5.631 1.00 0.00 C ATOM 209 C LYS A 17 -10.077 6.995 6.312 1.00 0.00 C ATOM 210 O LYS A 17 -10.535 5.935 6.739 1.00 0.00 O ATOM 211 CB LYS A 17 -11.674 8.883 6.686 1.00 0.00 C ATOM 212 CG LYS A 17 -10.821 9.144 7.915 1.00 0.00 C ATOM 213 CD LYS A 17 -11.318 8.356 9.117 1.00 0.00 C ATOM 214 CE LYS A 17 -12.257 9.187 9.978 1.00 0.00 C ATOM 215 NZ LYS A 17 -13.518 8.457 10.286 1.00 0.00 N ATOM 0 H LYS A 17 -12.226 6.423 5.092 1.00 0.00 H new ATOM 0 HA LYS A 17 -10.362 8.656 4.997 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -11.952 9.837 6.237 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -12.599 8.394 6.993 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -9.786 8.874 7.705 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -10.832 10.209 8.147 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -11.833 7.458 8.777 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -10.468 8.028 9.715 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -11.756 9.455 10.908 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -12.493 10.119 9.464 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -14.131 9.056 10.874 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -14.009 8.224 9.400 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -13.295 7.580 10.799 1.00 0.00 H new ATOM 225 N CYS A 18 -8.792 7.318 6.409 1.00 0.00 N ATOM 226 CA CYS A 18 -7.824 6.426 7.038 1.00 0.00 C ATOM 227 C CYS A 18 -8.148 6.230 8.517 1.00 0.00 C ATOM 228 O CYS A 18 -8.519 7.175 9.212 1.00 0.00 O ATOM 229 CB CYS A 18 -6.409 6.985 6.884 1.00 0.00 C ATOM 230 SG CYS A 18 -5.147 6.089 7.845 1.00 0.00 S ATOM 0 H CYS A 18 -8.396 8.191 6.060 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.881 5.458 6.540 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.133 6.960 5.830 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.408 8.031 7.189 1.00 0.00 H new ATOM 234 N GLU A 19 -8.003 4.996 8.990 1.00 0.00 N ATOM 235 CA GLU A 19 -8.280 4.676 10.386 1.00 0.00 C ATOM 236 C GLU A 19 -7.067 4.972 11.263 1.00 0.00 C ATOM 237 O GLU A 19 -6.886 4.365 12.318 1.00 0.00 O ATOM 238 CB GLU A 19 -8.677 3.205 10.525 1.00 0.00 C ATOM 239 CG GLU A 19 -10.167 2.957 10.360 1.00 0.00 C ATOM 240 CD GLU A 19 -11.002 3.749 11.348 1.00 0.00 C ATOM 241 OE1 GLU A 19 -10.439 4.222 12.357 1.00 0.00 O ATOM 242 OE2 GLU A 19 -12.219 3.896 11.110 1.00 0.00 O ATOM 0 H GLU A 19 -7.696 4.202 8.428 1.00 0.00 H new ATOM 0 HA GLU A 19 -9.108 5.302 10.719 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -8.136 2.620 9.782 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -8.364 2.844 11.505 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -10.465 3.220 9.345 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -10.371 1.894 10.487 1.00 0.00 H new ATOM 247 N LYS A 20 -6.237 5.911 10.818 1.00 0.00 N ATOM 248 CA LYS A 20 -5.042 6.290 11.561 1.00 0.00 C ATOM 249 C LYS A 20 -4.925 7.808 11.666 1.00 0.00 C ATOM 250 O LYS A 20 -4.963 8.370 12.761 1.00 0.00 O ATOM 251 CB LYS A 20 -3.794 5.717 10.885 1.00 0.00 C ATOM 252 CG LYS A 20 -2.915 4.905 11.820 1.00 0.00 C ATOM 253 CD LYS A 20 -1.977 3.991 11.049 1.00 0.00 C ATOM 254 CE LYS A 20 -1.240 3.038 11.977 1.00 0.00 C ATOM 255 NZ LYS A 20 -1.195 3.549 13.375 1.00 0.00 N ATOM 0 H LYS A 20 -6.371 6.423 9.946 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.124 5.879 12.567 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.100 5.087 10.049 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.208 6.536 10.469 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.333 5.578 12.450 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.541 4.309 12.484 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.546 3.419 10.316 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.256 4.592 10.495 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.730 2.065 11.962 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.224 2.889 11.612 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.416 3.089 13.888 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.043 4.578 13.364 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.095 3.337 13.851 1.00 0.00 H new ATOM 265 N CYS A 21 -4.784 8.467 10.520 1.00 0.00 N ATOM 266 CA CYS A 21 -4.664 9.919 10.482 1.00 0.00 C ATOM 267 C CYS A 21 -5.992 10.566 10.101 1.00 0.00 C ATOM 268 O CYS A 21 -6.087 11.787 9.977 1.00 0.00 O ATOM 269 CB CYS A 21 -3.577 10.335 9.489 1.00 0.00 C ATOM 270 SG CYS A 21 -3.720 9.542 7.854 1.00 0.00 S ATOM 0 H CYS A 21 -4.750 8.017 9.605 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.387 10.262 11.479 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.612 11.417 9.361 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.602 10.096 9.913 1.00 0.00 H new ATOM 274 N HIS A 22 -7.015 9.738 9.916 1.00 0.00 N ATOM 275 CA HIS A 22 -8.339 10.228 9.549 1.00 0.00 C ATOM 276 C HIS A 22 -8.294 10.969 8.216 1.00 0.00 C ATOM 277 O HIS A 22 -9.130 11.831 7.944 1.00 0.00 O ATOM 278 CB HIS A 22 -8.884 11.150 10.640 1.00 0.00 C ATOM 279 CG HIS A 22 -8.034 11.187 11.873 1.00 0.00 C ATOM 280 ND1 HIS A 22 -7.589 12.361 12.445 1.00 0.00 N ATOM 281 CD2 HIS A 22 -7.551 10.186 12.645 1.00 0.00 C ATOM 282 CE1 HIS A 22 -6.866 12.079 13.514 1.00 0.00 C ATOM 283 NE2 HIS A 22 -6.827 10.767 13.658 1.00 0.00 N ATOM 0 H HIS A 22 -6.953 8.725 10.014 1.00 0.00 H new ATOM 0 HA HIS A 22 -9.002 9.369 9.445 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -8.973 12.160 10.240 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -9.888 10.825 10.911 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -7.706 9.128 12.493 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -6.388 12.800 14.161 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -6.339 10.266 14.401 1.00 0.00 H new ATOM 290 N LEU A 23 -7.313 10.627 7.387 1.00 0.00 N ATOM 291 CA LEU A 23 -7.158 11.259 6.082 1.00 0.00 C ATOM 292 C LEU A 23 -8.291 10.857 5.144 1.00 0.00 C ATOM 293 O LEU A 23 -8.441 9.684 4.802 1.00 0.00 O ATOM 294 CB LEU A 23 -5.811 10.879 5.466 1.00 0.00 C ATOM 295 CG LEU A 23 -4.714 11.942 5.543 1.00 0.00 C ATOM 296 CD1 LEU A 23 -3.339 11.298 5.454 1.00 0.00 C ATOM 297 CD2 LEU A 23 -4.894 12.975 4.440 1.00 0.00 C ATOM 0 H LEU A 23 -6.613 9.915 7.596 1.00 0.00 H new ATOM 0 HA LEU A 23 -7.194 12.339 6.223 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -5.450 9.977 5.959 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -5.972 10.627 4.418 1.00 0.00 H new ATOM 0 HG LEU A 23 -4.793 12.449 6.505 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.571 12.070 5.510 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.211 10.598 6.280 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.248 10.764 4.508 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -4.105 13.723 4.510 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -4.842 12.483 3.469 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -5.864 13.459 4.550 1.00 0.00 H new ATOM 308 N VAL A 24 -9.087 11.837 4.729 1.00 0.00 N ATOM 309 CA VAL A 24 -10.204 11.586 3.828 1.00 0.00 C ATOM 310 C VAL A 24 -9.713 11.206 2.436 1.00 0.00 C ATOM 311 O VAL A 24 -9.118 12.021 1.730 1.00 0.00 O ATOM 312 CB VAL A 24 -11.124 12.817 3.716 1.00 0.00 C ATOM 313 CG1 VAL A 24 -12.165 12.609 2.628 1.00 0.00 C ATOM 314 CG2 VAL A 24 -11.789 13.106 5.054 1.00 0.00 C ATOM 0 H VAL A 24 -8.978 12.813 5.003 1.00 0.00 H new ATOM 0 HA VAL A 24 -10.770 10.756 4.251 1.00 0.00 H new ATOM 0 HB VAL A 24 -10.517 13.680 3.443 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -12.805 13.489 2.564 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -11.666 12.453 1.672 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -12.772 11.736 2.867 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -12.435 13.978 4.958 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -12.384 12.245 5.358 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -11.024 13.302 5.806 1.00 0.00 H new ATOM 324 N LEU A 25 -9.965 9.961 2.045 1.00 0.00 N ATOM 325 CA LEU A 25 -9.549 9.471 0.736 1.00 0.00 C ATOM 326 C LEU A 25 -10.749 8.988 -0.073 1.00 0.00 C ATOM 327 O LEU A 25 -11.861 8.891 0.446 1.00 0.00 O ATOM 328 CB LEU A 25 -8.536 8.335 0.893 1.00 0.00 C ATOM 329 CG LEU A 25 -8.167 7.959 2.329 1.00 0.00 C ATOM 330 CD1 LEU A 25 -7.825 6.480 2.422 1.00 0.00 C ATOM 331 CD2 LEU A 25 -7.004 8.809 2.820 1.00 0.00 C ATOM 0 H LEU A 25 -10.455 9.273 2.616 1.00 0.00 H new ATOM 0 HA LEU A 25 -9.081 10.296 0.199 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -8.934 7.449 0.397 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -7.624 8.613 0.365 1.00 0.00 H new ATOM 0 HG LEU A 25 -9.028 8.153 2.968 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -7.565 6.231 3.451 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -8.685 5.887 2.111 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -6.979 6.261 1.771 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -6.755 8.528 3.843 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -6.138 8.647 2.178 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -7.285 9.862 2.791 1.00 0.00 H new ATOM 342 N CYS A 26 -10.516 8.686 -1.345 1.00 0.00 N ATOM 343 CA CYS A 26 -11.577 8.212 -2.225 1.00 0.00 C ATOM 344 C CYS A 26 -11.397 6.731 -2.547 1.00 0.00 C ATOM 345 O CYS A 26 -12.367 6.018 -2.801 1.00 0.00 O ATOM 346 CB CYS A 26 -11.596 9.027 -3.520 1.00 0.00 C ATOM 347 SG CYS A 26 -10.820 10.668 -3.377 1.00 0.00 S ATOM 0 H CYS A 26 -9.601 8.761 -1.790 1.00 0.00 H new ATOM 0 HA CYS A 26 -12.528 8.340 -1.708 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -11.085 8.462 -4.300 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -12.630 9.153 -3.843 1.00 0.00 H new ATOM 0 HG CYS A 26 -10.883 11.279 -4.523 1.00 0.00 H new ATOM 351 N SER A 27 -10.147 6.276 -2.533 1.00 0.00 N ATOM 352 CA SER A 27 -9.839 4.882 -2.826 1.00 0.00 C ATOM 353 C SER A 27 -8.835 4.325 -1.820 1.00 0.00 C ATOM 354 O SER A 27 -7.653 4.149 -2.117 1.00 0.00 O ATOM 355 CB SER A 27 -9.284 4.747 -4.245 1.00 0.00 C ATOM 356 OG SER A 27 -9.018 3.391 -4.563 1.00 0.00 O ATOM 0 H SER A 27 -9.333 6.853 -2.322 1.00 0.00 H new ATOM 0 HA SER A 27 -10.762 4.308 -2.749 1.00 0.00 H new ATOM 0 HB2 SER A 27 -9.998 5.158 -4.959 1.00 0.00 H new ATOM 0 HB3 SER A 27 -8.369 5.332 -4.338 1.00 0.00 H new ATOM 0 HG SER A 27 -8.666 3.332 -5.476 1.00 0.00 H new ATOM 361 N PRO A 28 -9.316 4.040 -0.602 1.00 0.00 N ATOM 362 CA PRO A 28 -8.480 3.498 0.473 1.00 0.00 C ATOM 363 C PRO A 28 -8.045 2.062 0.201 1.00 0.00 C ATOM 364 O PRO A 28 -8.133 1.579 -0.927 1.00 0.00 O ATOM 365 CB PRO A 28 -9.394 3.557 1.699 1.00 0.00 C ATOM 366 CG PRO A 28 -10.776 3.510 1.144 1.00 0.00 C ATOM 367 CD PRO A 28 -10.715 4.223 -0.179 1.00 0.00 C ATOM 0 HA PRO A 28 -7.553 4.059 0.589 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -9.209 2.719 2.372 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -9.229 4.469 2.273 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -11.111 2.481 1.017 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -11.483 3.995 1.817 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -11.412 3.794 -0.899 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -10.970 5.278 -0.079 1.00 0.00 H new ATOM 372 N LYS A 29 -7.576 1.383 1.243 1.00 0.00 N ATOM 373 CA LYS A 29 -7.129 0.001 1.118 1.00 0.00 C ATOM 374 C LYS A 29 -7.850 -0.897 2.118 1.00 0.00 C ATOM 375 O LYS A 29 -7.247 -1.386 3.073 1.00 0.00 O ATOM 376 CB LYS A 29 -5.617 -0.089 1.335 1.00 0.00 C ATOM 377 CG LYS A 29 -4.877 1.195 1.000 1.00 0.00 C ATOM 378 CD LYS A 29 -5.163 1.649 -0.421 1.00 0.00 C ATOM 379 CE LYS A 29 -3.882 1.797 -1.228 1.00 0.00 C ATOM 380 NZ LYS A 29 -4.155 1.897 -2.688 1.00 0.00 N ATOM 0 H LYS A 29 -7.496 1.768 2.184 1.00 0.00 H new ATOM 0 HA LYS A 29 -7.367 -0.341 0.111 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -5.423 -0.350 2.375 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -5.218 -0.898 0.724 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -5.171 1.978 1.699 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -3.805 1.041 1.125 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -5.820 0.929 -0.909 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -5.693 2.601 -0.400 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -3.345 2.686 -0.897 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -3.232 0.943 -1.038 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -3.257 1.997 -3.203 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -4.645 1.038 -3.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -4.754 2.727 -2.873 1.00 0.00 H new ATOM 390 N GLN A 30 -9.143 -1.108 1.892 1.00 0.00 N ATOM 391 CA GLN A 30 -9.945 -1.948 2.773 1.00 0.00 C ATOM 392 C GLN A 30 -9.221 -3.252 3.091 1.00 0.00 C ATOM 393 O GLN A 30 -9.139 -4.150 2.252 1.00 0.00 O ATOM 394 CB GLN A 30 -11.301 -2.248 2.132 1.00 0.00 C ATOM 395 CG GLN A 30 -12.461 -2.209 3.115 1.00 0.00 C ATOM 396 CD GLN A 30 -13.801 -2.435 2.445 1.00 0.00 C ATOM 397 OE1 GLN A 30 -13.956 -2.205 1.245 1.00 0.00 O ATOM 398 NE2 GLN A 30 -14.781 -2.889 3.219 1.00 0.00 N ATOM 0 H GLN A 30 -9.657 -0.709 1.107 1.00 0.00 H new ATOM 0 HA GLN A 30 -10.103 -1.405 3.705 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -11.485 -1.526 1.337 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -11.263 -3.233 1.666 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -12.309 -2.970 3.881 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -12.471 -1.244 3.622 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -14.609 -3.066 4.209 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -15.705 -3.060 2.823 1.00 0.00 H new ATOM 405 N THR A 31 -8.694 -3.350 4.308 1.00 0.00 N ATOM 406 CA THR A 31 -7.975 -4.543 4.736 1.00 0.00 C ATOM 407 C THR A 31 -8.862 -5.780 4.649 1.00 0.00 C ATOM 408 O THR A 31 -9.791 -5.833 3.844 1.00 0.00 O ATOM 409 CB THR A 31 -7.454 -4.398 6.178 1.00 0.00 C ATOM 410 OG1 THR A 31 -8.525 -4.596 7.108 1.00 0.00 O ATOM 411 CG2 THR A 31 -6.834 -3.026 6.394 1.00 0.00 C ATOM 0 H THR A 31 -8.752 -2.617 5.015 1.00 0.00 H new ATOM 0 HA THR A 31 -7.127 -4.660 4.062 1.00 0.00 H new ATOM 0 HB THR A 31 -6.687 -5.155 6.342 1.00 0.00 H new ATOM 0 HG1 THR A 31 -8.298 -4.174 7.963 1.00 0.00 H new ATOM 0 HG21 THR A 31 -6.473 -2.947 7.420 1.00 0.00 H new ATOM 0 HG22 THR A 31 -6.001 -2.891 5.705 1.00 0.00 H new ATOM 0 HG23 THR A 31 -7.583 -2.255 6.213 1.00 0.00 H new ATOM 419 N GLU A 32 -8.568 -6.772 5.485 1.00 0.00 N ATOM 420 CA GLU A 32 -9.341 -8.009 5.501 1.00 0.00 C ATOM 421 C GLU A 32 -10.318 -8.024 6.674 1.00 0.00 C ATOM 422 O GLU A 32 -10.880 -9.065 7.013 1.00 0.00 O ATOM 423 CB GLU A 32 -8.407 -9.218 5.586 1.00 0.00 C ATOM 424 CG GLU A 32 -8.852 -10.392 4.730 1.00 0.00 C ATOM 425 CD GLU A 32 -7.942 -11.597 4.875 1.00 0.00 C ATOM 426 OE1 GLU A 32 -6.851 -11.448 5.461 1.00 0.00 O ATOM 427 OE2 GLU A 32 -8.323 -12.688 4.401 1.00 0.00 O ATOM 0 H GLU A 32 -7.802 -6.743 6.158 1.00 0.00 H new ATOM 0 HA GLU A 32 -9.912 -8.064 4.574 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -7.406 -8.915 5.280 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -8.339 -9.542 6.625 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -9.868 -10.673 5.006 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -8.879 -10.085 3.684 1.00 0.00 H new ATOM 432 N CYS A 33 -10.515 -6.862 7.287 1.00 0.00 N ATOM 433 CA CYS A 33 -11.423 -6.740 8.421 1.00 0.00 C ATOM 434 C CYS A 33 -12.575 -5.793 8.096 1.00 0.00 C ATOM 435 O CYS A 33 -13.680 -5.943 8.615 1.00 0.00 O ATOM 436 CB CYS A 33 -10.667 -6.238 9.654 1.00 0.00 C ATOM 437 SG CYS A 33 -10.259 -4.464 9.603 1.00 0.00 S ATOM 0 H CYS A 33 -10.058 -5.991 7.017 1.00 0.00 H new ATOM 0 HA CYS A 33 -11.836 -7.726 8.633 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -11.268 -6.436 10.541 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -9.745 -6.809 9.759 1.00 0.00 H new ATOM 441 N GLY A 34 -12.306 -4.818 7.233 1.00 0.00 N ATOM 442 CA GLY A 34 -13.330 -3.861 6.854 1.00 0.00 C ATOM 443 C GLY A 34 -12.834 -2.430 6.909 1.00 0.00 C ATOM 444 O GLY A 34 -13.108 -1.634 6.009 1.00 0.00 O ATOM 0 H GLY A 34 -11.399 -4.674 6.790 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -13.676 -4.084 5.845 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -14.189 -3.971 7.517 1.00 0.00 H new ATOM 448 N HIS A 35 -12.102 -2.099 7.968 1.00 0.00 N ATOM 449 CA HIS A 35 -11.568 -0.752 8.138 1.00 0.00 C ATOM 450 C HIS A 35 -10.823 -0.301 6.886 1.00 0.00 C ATOM 451 O HIS A 35 -10.743 -1.037 5.901 1.00 0.00 O ATOM 452 CB HIS A 35 -10.634 -0.700 9.347 1.00 0.00 C ATOM 453 CG HIS A 35 -11.350 -0.774 10.661 1.00 0.00 C ATOM 454 ND1 HIS A 35 -11.436 -1.930 11.407 1.00 0.00 N ATOM 455 CD2 HIS A 35 -12.015 0.174 11.362 1.00 0.00 C ATOM 456 CE1 HIS A 35 -12.124 -1.691 12.509 1.00 0.00 C ATOM 457 NE2 HIS A 35 -12.486 -0.420 12.506 1.00 0.00 N ATOM 0 H HIS A 35 -11.865 -2.745 8.721 1.00 0.00 H new ATOM 0 HA HIS A 35 -12.405 -0.074 8.305 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -9.924 -1.524 9.283 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -10.055 0.223 9.309 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -12.150 1.206 11.074 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -12.352 -2.411 13.281 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -13.027 0.044 13.235 1.00 0.00 H new ATOM 464 N ARG A 36 -10.281 0.911 6.929 1.00 0.00 N ATOM 465 CA ARG A 36 -9.544 1.460 5.797 1.00 0.00 C ATOM 466 C ARG A 36 -8.394 2.343 6.272 1.00 0.00 C ATOM 467 O ARG A 36 -8.440 2.904 7.368 1.00 0.00 O ATOM 468 CB ARG A 36 -10.481 2.267 4.895 1.00 0.00 C ATOM 469 CG ARG A 36 -11.432 1.407 4.080 1.00 0.00 C ATOM 470 CD ARG A 36 -12.724 2.145 3.769 1.00 0.00 C ATOM 471 NE ARG A 36 -13.846 1.229 3.579 1.00 0.00 N ATOM 472 CZ ARG A 36 -14.549 0.713 4.580 1.00 0.00 C ATOM 473 NH1 ARG A 36 -14.249 1.019 5.834 1.00 0.00 N ATOM 474 NH2 ARG A 36 -15.556 -0.114 4.326 1.00 0.00 N ATOM 0 H ARG A 36 -10.338 1.532 7.736 1.00 0.00 H new ATOM 0 HA ARG A 36 -9.129 0.628 5.228 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -11.062 2.953 5.511 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -9.883 2.876 4.217 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -10.949 1.110 3.149 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -11.657 0.492 4.628 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -12.952 2.834 4.582 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -12.591 2.746 2.870 1.00 0.00 H new ATOM 0 HE ARG A 36 -14.103 0.972 2.626 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -13.475 1.653 6.033 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -14.792 0.620 6.600 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -15.789 -0.353 3.362 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -16.096 -0.511 5.095 1.00 0.00 H new ATOM 485 N PHE A 37 -7.362 2.459 5.443 1.00 0.00 N ATOM 486 CA PHE A 37 -6.199 3.271 5.780 1.00 0.00 C ATOM 487 C PHE A 37 -5.655 3.980 4.543 1.00 0.00 C ATOM 488 O PHE A 37 -6.073 3.701 3.420 1.00 0.00 O ATOM 489 CB PHE A 37 -5.107 2.402 6.406 1.00 0.00 C ATOM 490 CG PHE A 37 -5.371 2.048 7.841 1.00 0.00 C ATOM 491 CD1 PHE A 37 -6.230 1.010 8.166 1.00 0.00 C ATOM 492 CD2 PHE A 37 -4.761 2.752 8.866 1.00 0.00 C ATOM 493 CE1 PHE A 37 -6.476 0.683 9.485 1.00 0.00 C ATOM 494 CE2 PHE A 37 -5.002 2.429 10.188 1.00 0.00 C ATOM 495 CZ PHE A 37 -5.860 1.392 10.498 1.00 0.00 C ATOM 0 H PHE A 37 -7.307 2.001 4.533 1.00 0.00 H new ATOM 0 HA PHE A 37 -6.510 4.025 6.502 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -5.007 1.484 5.826 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -4.154 2.926 6.339 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -6.713 0.450 7.378 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -4.089 3.563 8.629 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -7.150 -0.127 9.724 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -4.520 2.987 10.977 1.00 0.00 H new ATOM 0 HZ PHE A 37 -6.049 1.136 11.530 1.00 0.00 H new ATOM 504 N CYS A 38 -4.718 4.898 4.759 1.00 0.00 N ATOM 505 CA CYS A 38 -4.116 5.649 3.663 1.00 0.00 C ATOM 506 C CYS A 38 -2.828 4.981 3.191 1.00 0.00 C ATOM 507 O CYS A 38 -2.272 4.125 3.879 1.00 0.00 O ATOM 508 CB CYS A 38 -3.828 7.086 4.100 1.00 0.00 C ATOM 509 SG CYS A 38 -2.488 7.237 5.326 1.00 0.00 S ATOM 0 H CYS A 38 -4.359 5.140 5.683 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.823 5.664 2.833 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.570 7.677 3.221 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.738 7.517 4.518 1.00 0.00 H new ATOM 513 N GLU A 39 -2.360 5.379 2.012 1.00 0.00 N ATOM 514 CA GLU A 39 -1.137 4.819 1.448 1.00 0.00 C ATOM 515 C GLU A 39 -0.050 4.701 2.512 1.00 0.00 C ATOM 516 O GLU A 39 0.423 3.605 2.813 1.00 0.00 O ATOM 517 CB GLU A 39 -0.639 5.686 0.289 1.00 0.00 C ATOM 518 CG GLU A 39 -1.341 5.403 -1.029 1.00 0.00 C ATOM 519 CD GLU A 39 -0.763 6.201 -2.181 1.00 0.00 C ATOM 520 OE1 GLU A 39 -1.184 7.363 -2.367 1.00 0.00 O ATOM 521 OE2 GLU A 39 0.109 5.666 -2.895 1.00 0.00 O ATOM 0 H GLU A 39 -2.808 6.086 1.430 1.00 0.00 H new ATOM 0 HA GLU A 39 -1.365 3.821 1.074 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -0.777 6.736 0.546 1.00 0.00 H new ATOM 0 HB3 GLU A 39 0.432 5.527 0.162 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -1.266 4.339 -1.255 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -2.402 5.634 -0.928 1.00 0.00 H new ATOM 526 N SER A 40 0.341 5.837 3.079 1.00 0.00 N ATOM 527 CA SER A 40 1.374 5.863 4.107 1.00 0.00 C ATOM 528 C SER A 40 1.086 4.832 5.193 1.00 0.00 C ATOM 529 O SER A 40 1.597 3.712 5.153 1.00 0.00 O ATOM 530 CB SER A 40 1.474 7.259 4.726 1.00 0.00 C ATOM 531 OG SER A 40 2.525 8.005 4.138 1.00 0.00 O ATOM 0 H SER A 40 -0.042 6.752 2.844 1.00 0.00 H new ATOM 0 HA SER A 40 2.325 5.614 3.637 1.00 0.00 H new ATOM 0 HB2 SER A 40 0.530 7.788 4.592 1.00 0.00 H new ATOM 0 HB3 SER A 40 1.642 7.173 5.800 1.00 0.00 H new ATOM 0 HG SER A 40 2.566 8.893 4.550 1.00 0.00 H new ATOM 536 N CYS A 41 0.265 5.218 6.163 1.00 0.00 N ATOM 537 CA CYS A 41 -0.092 4.328 7.261 1.00 0.00 C ATOM 538 C CYS A 41 -0.176 2.881 6.786 1.00 0.00 C ATOM 539 O CYS A 41 0.386 1.980 7.406 1.00 0.00 O ATOM 540 CB CYS A 41 -1.428 4.753 7.875 1.00 0.00 C ATOM 541 SG CYS A 41 -1.411 6.417 8.618 1.00 0.00 S ATOM 0 H CYS A 41 -0.166 6.141 6.211 1.00 0.00 H new ATOM 0 HA CYS A 41 0.688 4.397 8.019 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -2.197 4.719 7.103 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -1.711 4.029 8.639 1.00 0.00 H new ATOM 545 N MET A 42 -0.881 2.668 5.679 1.00 0.00 N ATOM 546 CA MET A 42 -1.037 1.331 5.118 1.00 0.00 C ATOM 547 C MET A 42 0.320 0.659 4.931 1.00 0.00 C ATOM 548 O MET A 42 0.575 -0.410 5.484 1.00 0.00 O ATOM 549 CB MET A 42 -1.775 1.399 3.780 1.00 0.00 C ATOM 550 CG MET A 42 -1.758 0.089 3.010 1.00 0.00 C ATOM 551 SD MET A 42 -2.615 -1.239 3.878 1.00 0.00 S ATOM 552 CE MET A 42 -3.925 -0.324 4.688 1.00 0.00 C ATOM 0 H MET A 42 -1.353 3.404 5.153 1.00 0.00 H new ATOM 0 HA MET A 42 -1.624 0.736 5.818 1.00 0.00 H new ATOM 0 HB2 MET A 42 -2.809 1.692 3.959 1.00 0.00 H new ATOM 0 HB3 MET A 42 -1.325 2.178 3.165 1.00 0.00 H new ATOM 0 HG2 MET A 42 -2.222 0.239 2.035 1.00 0.00 H new ATOM 0 HG3 MET A 42 -0.725 -0.208 2.829 1.00 0.00 H new ATOM 0 HE1 MET A 42 -4.730 -1.006 4.962 1.00 0.00 H new ATOM 0 HE2 MET A 42 -3.533 0.155 5.586 1.00 0.00 H new ATOM 0 HE3 MET A 42 -4.310 0.437 4.010 1.00 0.00 H new ATOM 560 N ALA A 43 1.186 1.294 4.147 1.00 0.00 N ATOM 561 CA ALA A 43 2.516 0.757 3.888 1.00 0.00 C ATOM 562 C ALA A 43 3.300 0.582 5.184 1.00 0.00 C ATOM 563 O ALA A 43 4.117 -0.330 5.309 1.00 0.00 O ATOM 564 CB ALA A 43 3.274 1.664 2.930 1.00 0.00 C ATOM 0 H ALA A 43 0.990 2.180 3.681 1.00 0.00 H new ATOM 0 HA ALA A 43 2.401 -0.225 3.428 1.00 0.00 H new ATOM 0 HB1 ALA A 43 4.266 1.251 2.746 1.00 0.00 H new ATOM 0 HB2 ALA A 43 2.729 1.735 1.988 1.00 0.00 H new ATOM 0 HB3 ALA A 43 3.371 2.657 3.369 1.00 0.00 H new ATOM 570 N ALA A 44 3.045 1.462 6.148 1.00 0.00 N ATOM 571 CA ALA A 44 3.725 1.403 7.435 1.00 0.00 C ATOM 572 C ALA A 44 3.349 0.137 8.198 1.00 0.00 C ATOM 573 O ALA A 44 4.218 -0.593 8.676 1.00 0.00 O ATOM 574 CB ALA A 44 3.397 2.637 8.262 1.00 0.00 C ATOM 0 H ALA A 44 2.372 2.224 6.061 1.00 0.00 H new ATOM 0 HA ALA A 44 4.799 1.378 7.250 1.00 0.00 H new ATOM 0 HB1 ALA A 44 3.912 2.580 9.221 1.00 0.00 H new ATOM 0 HB2 ALA A 44 3.723 3.530 7.728 1.00 0.00 H new ATOM 0 HB3 ALA A 44 2.321 2.687 8.430 1.00 0.00 H new ATOM 580 N LEU A 45 2.050 -0.117 8.309 1.00 0.00 N ATOM 581 CA LEU A 45 1.559 -1.296 9.014 1.00 0.00 C ATOM 582 C LEU A 45 2.043 -2.575 8.340 1.00 0.00 C ATOM 583 O LEU A 45 2.521 -3.497 9.003 1.00 0.00 O ATOM 584 CB LEU A 45 0.030 -1.282 9.069 1.00 0.00 C ATOM 585 CG LEU A 45 -0.606 -0.064 9.742 1.00 0.00 C ATOM 586 CD1 LEU A 45 -2.107 -0.046 9.502 1.00 0.00 C ATOM 587 CD2 LEU A 45 -0.302 -0.061 11.233 1.00 0.00 C ATOM 0 H LEU A 45 1.318 0.477 7.920 1.00 0.00 H new ATOM 0 HA LEU A 45 1.953 -1.271 10.030 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -0.351 -1.349 8.050 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -0.303 -2.177 9.594 1.00 0.00 H new ATOM 0 HG LEU A 45 -0.178 0.837 9.302 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -2.543 0.827 9.988 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -2.304 -0.001 8.431 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -2.552 -0.951 9.915 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.762 0.812 11.696 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -0.703 -0.967 11.688 1.00 0.00 H new ATOM 0 HD23 LEU A 45 0.777 -0.026 11.384 1.00 0.00 H new ATOM 598 N LEU A 46 1.918 -2.625 7.018 1.00 0.00 N ATOM 599 CA LEU A 46 2.345 -3.792 6.253 1.00 0.00 C ATOM 600 C LEU A 46 3.802 -4.133 6.547 1.00 0.00 C ATOM 601 O LEU A 46 4.214 -5.287 6.438 1.00 0.00 O ATOM 602 CB LEU A 46 2.161 -3.538 4.755 1.00 0.00 C ATOM 603 CG LEU A 46 0.721 -3.333 4.281 1.00 0.00 C ATOM 604 CD1 LEU A 46 0.701 -2.787 2.862 1.00 0.00 C ATOM 605 CD2 LEU A 46 -0.059 -4.636 4.366 1.00 0.00 C ATOM 0 H LEU A 46 1.525 -1.872 6.454 1.00 0.00 H new ATOM 0 HA LEU A 46 1.726 -4.638 6.551 1.00 0.00 H new ATOM 0 HB2 LEU A 46 2.741 -2.656 4.482 1.00 0.00 H new ATOM 0 HB3 LEU A 46 2.586 -4.380 4.209 1.00 0.00 H new ATOM 0 HG LEU A 46 0.242 -2.605 4.935 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -0.331 -2.647 2.540 1.00 0.00 H new ATOM 0 HD12 LEU A 46 1.223 -1.831 2.833 1.00 0.00 H new ATOM 0 HD13 LEU A 46 1.197 -3.491 2.194 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -1.081 -4.471 4.025 1.00 0.00 H new ATOM 0 HD22 LEU A 46 0.417 -5.387 3.736 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -0.073 -4.985 5.399 1.00 0.00 H new ATOM 616 N SER A 47 4.577 -3.120 6.924 1.00 0.00 N ATOM 617 CA SER A 47 5.989 -3.312 7.233 1.00 0.00 C ATOM 618 C SER A 47 6.194 -3.519 8.731 1.00 0.00 C ATOM 619 O SER A 47 7.237 -3.166 9.280 1.00 0.00 O ATOM 620 CB SER A 47 6.805 -2.110 6.757 1.00 0.00 C ATOM 621 OG SER A 47 7.864 -2.516 5.905 1.00 0.00 O ATOM 0 H SER A 47 4.251 -2.159 7.023 1.00 0.00 H new ATOM 0 HA SER A 47 6.332 -4.205 6.710 1.00 0.00 H new ATOM 0 HB2 SER A 47 6.156 -1.412 6.228 1.00 0.00 H new ATOM 0 HB3 SER A 47 7.210 -1.578 7.618 1.00 0.00 H new ATOM 0 HG SER A 47 8.369 -1.729 5.613 1.00 0.00 H new ATOM 626 N SER A 48 5.191 -4.095 9.384 1.00 0.00 N ATOM 627 CA SER A 48 5.258 -4.348 10.819 1.00 0.00 C ATOM 628 C SER A 48 5.449 -5.834 11.102 1.00 0.00 C ATOM 629 O SER A 48 5.018 -6.341 12.138 1.00 0.00 O ATOM 630 CB SER A 48 3.986 -3.845 11.506 1.00 0.00 C ATOM 631 OG SER A 48 3.985 -4.180 12.883 1.00 0.00 O ATOM 0 H SER A 48 4.322 -4.396 8.943 1.00 0.00 H new ATOM 0 HA SER A 48 6.117 -3.808 11.218 1.00 0.00 H new ATOM 0 HB2 SER A 48 3.910 -2.764 11.391 1.00 0.00 H new ATOM 0 HB3 SER A 48 3.111 -4.279 11.022 1.00 0.00 H new ATOM 0 HG SER A 48 4.071 -5.151 12.983 1.00 0.00 H new ATOM 636 N SER A 49 6.096 -6.529 10.171 1.00 0.00 N ATOM 637 CA SER A 49 6.341 -7.959 10.317 1.00 0.00 C ATOM 638 C SER A 49 5.122 -8.661 10.910 1.00 0.00 C ATOM 639 O SER A 49 5.242 -9.718 11.530 1.00 0.00 O ATOM 640 CB SER A 49 7.564 -8.200 11.203 1.00 0.00 C ATOM 641 OG SER A 49 8.765 -7.944 10.495 1.00 0.00 O ATOM 0 H SER A 49 6.460 -6.125 9.308 1.00 0.00 H new ATOM 0 HA SER A 49 6.531 -8.373 9.327 1.00 0.00 H new ATOM 0 HB2 SER A 49 7.512 -7.558 12.082 1.00 0.00 H new ATOM 0 HB3 SER A 49 7.561 -9.230 11.560 1.00 0.00 H new ATOM 0 HG SER A 49 9.532 -8.104 11.084 1.00 0.00 H new ATOM 646 N SER A 50 3.951 -8.065 10.715 1.00 0.00 N ATOM 647 CA SER A 50 2.710 -8.630 11.233 1.00 0.00 C ATOM 648 C SER A 50 1.614 -7.571 11.292 1.00 0.00 C ATOM 649 O SER A 50 1.134 -7.196 12.363 1.00 0.00 O ATOM 650 CB SER A 50 2.937 -9.224 12.624 1.00 0.00 C ATOM 651 OG SER A 50 3.144 -10.624 12.554 1.00 0.00 O ATOM 0 H SER A 50 3.835 -7.191 10.202 1.00 0.00 H new ATOM 0 HA SER A 50 2.390 -9.422 10.556 1.00 0.00 H new ATOM 0 HB2 SER A 50 3.801 -8.749 13.089 1.00 0.00 H new ATOM 0 HB3 SER A 50 2.076 -9.012 13.258 1.00 0.00 H new ATOM 0 HG SER A 50 4.086 -10.806 12.353 1.00 0.00 H new ATOM 656 N PRO A 51 1.206 -7.075 10.115 1.00 0.00 N ATOM 657 CA PRO A 51 0.162 -6.053 10.004 1.00 0.00 C ATOM 658 C PRO A 51 -1.218 -6.592 10.367 1.00 0.00 C ATOM 659 O PRO A 51 -1.609 -7.673 9.926 1.00 0.00 O ATOM 660 CB PRO A 51 0.210 -5.654 8.528 1.00 0.00 C ATOM 661 CG PRO A 51 0.770 -6.846 7.832 1.00 0.00 C ATOM 662 CD PRO A 51 1.733 -7.476 8.799 1.00 0.00 C ATOM 0 HA PRO A 51 0.331 -5.222 10.689 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -0.783 -5.406 8.152 1.00 0.00 H new ATOM 0 HB3 PRO A 51 0.837 -4.776 8.375 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -0.020 -7.545 7.558 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.275 -6.558 6.910 1.00 0.00 H new ATOM 0 HD2 PRO A 51 1.760 -8.560 8.690 1.00 0.00 H new ATOM 0 HD3 PRO A 51 2.750 -7.115 8.646 1.00 0.00 H new ATOM 667 N LYS A 52 -1.953 -5.832 11.172 1.00 0.00 N ATOM 668 CA LYS A 52 -3.290 -6.231 11.592 1.00 0.00 C ATOM 669 C LYS A 52 -4.323 -5.183 11.190 1.00 0.00 C ATOM 670 O LYS A 52 -5.110 -5.395 10.267 1.00 0.00 O ATOM 671 CB LYS A 52 -3.328 -6.446 13.107 1.00 0.00 C ATOM 672 CG LYS A 52 -2.200 -7.319 13.626 1.00 0.00 C ATOM 673 CD LYS A 52 -1.701 -6.841 14.979 1.00 0.00 C ATOM 674 CE LYS A 52 -0.200 -7.034 15.121 1.00 0.00 C ATOM 675 NZ LYS A 52 0.199 -7.269 16.537 1.00 0.00 N ATOM 0 H LYS A 52 -1.644 -4.935 11.547 1.00 0.00 H new ATOM 0 HA LYS A 52 -3.536 -7.168 11.092 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -3.284 -5.477 13.604 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -4.281 -6.900 13.377 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -2.545 -8.350 13.708 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -1.377 -7.314 12.911 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -1.947 -5.787 15.106 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -2.215 -7.386 15.771 1.00 0.00 H new ATOM 0 HE2 LYS A 52 0.117 -7.879 14.510 1.00 0.00 H new ATOM 0 HE3 LYS A 52 0.317 -6.153 14.740 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 1.230 -7.396 16.591 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -0.080 -6.452 17.117 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -0.274 -8.124 16.894 1.00 0.00 H new ATOM 685 N CYS A 53 -4.313 -4.052 11.887 1.00 0.00 N ATOM 686 CA CYS A 53 -5.248 -2.970 11.603 1.00 0.00 C ATOM 687 C CYS A 53 -5.423 -2.068 12.821 1.00 0.00 C ATOM 688 O CYS A 53 -6.266 -2.324 13.682 1.00 0.00 O ATOM 689 CB CYS A 53 -6.603 -3.538 11.176 1.00 0.00 C ATOM 690 SG CYS A 53 -7.995 -2.385 11.400 1.00 0.00 S ATOM 0 H CYS A 53 -3.667 -3.861 12.653 1.00 0.00 H new ATOM 0 HA CYS A 53 -4.838 -2.374 10.788 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -6.550 -3.827 10.126 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -6.801 -4.445 11.747 1.00 0.00 H new ATOM 694 N THR A 54 -4.620 -1.010 12.888 1.00 0.00 N ATOM 695 CA THR A 54 -4.685 -0.071 14.000 1.00 0.00 C ATOM 696 C THR A 54 -6.111 0.068 14.520 1.00 0.00 C ATOM 697 O THR A 54 -6.330 0.248 15.718 1.00 0.00 O ATOM 698 CB THR A 54 -4.161 1.319 13.593 1.00 0.00 C ATOM 699 OG1 THR A 54 -2.933 1.599 14.275 1.00 0.00 O ATOM 700 CG2 THR A 54 -5.184 2.399 13.914 1.00 0.00 C ATOM 0 H THR A 54 -3.917 -0.783 12.185 1.00 0.00 H new ATOM 0 HA THR A 54 -4.051 -0.473 14.790 1.00 0.00 H new ATOM 0 HB THR A 54 -3.986 1.316 12.517 1.00 0.00 H new ATOM 0 HG1 THR A 54 -3.108 2.196 15.032 1.00 0.00 H new ATOM 0 HG21 THR A 54 -4.791 3.372 13.618 1.00 0.00 H new ATOM 0 HG22 THR A 54 -6.107 2.199 13.370 1.00 0.00 H new ATOM 0 HG23 THR A 54 -5.387 2.401 14.985 1.00 0.00 H new ATOM 708 N ALA A 55 -7.077 -0.016 13.612 1.00 0.00 N ATOM 709 CA ALA A 55 -8.483 0.099 13.979 1.00 0.00 C ATOM 710 C ALA A 55 -8.851 -0.908 15.064 1.00 0.00 C ATOM 711 O ALA A 55 -9.019 -0.547 16.229 1.00 0.00 O ATOM 712 CB ALA A 55 -9.367 -0.095 12.756 1.00 0.00 C ATOM 0 H ALA A 55 -6.912 -0.163 12.616 1.00 0.00 H new ATOM 0 HA ALA A 55 -8.647 1.100 14.377 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -10.414 -0.006 13.046 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -9.131 0.666 12.012 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -9.190 -1.084 12.333 1.00 0.00 H new ATOM 718 N CYS A 56 -8.975 -2.172 14.673 1.00 0.00 N ATOM 719 CA CYS A 56 -9.323 -3.233 15.612 1.00 0.00 C ATOM 720 C CYS A 56 -8.176 -4.227 15.759 1.00 0.00 C ATOM 721 O CYS A 56 -8.095 -4.953 16.749 1.00 0.00 O ATOM 722 CB CYS A 56 -10.587 -3.959 15.146 1.00 0.00 C ATOM 723 SG CYS A 56 -10.455 -4.687 13.482 1.00 0.00 S ATOM 0 H CYS A 56 -8.840 -2.487 13.712 1.00 0.00 H new ATOM 0 HA CYS A 56 -9.511 -2.778 16.584 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -10.823 -4.749 15.859 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -11.422 -3.258 15.159 1.00 0.00 H new ATOM 727 N GLN A 57 -7.293 -4.255 14.766 1.00 0.00 N ATOM 728 CA GLN A 57 -6.150 -5.162 14.784 1.00 0.00 C ATOM 729 C GLN A 57 -6.557 -6.558 14.327 1.00 0.00 C ATOM 730 O GLN A 57 -6.932 -7.403 15.139 1.00 0.00 O ATOM 731 CB GLN A 57 -5.548 -5.227 16.189 1.00 0.00 C ATOM 732 CG GLN A 57 -4.036 -5.076 16.210 1.00 0.00 C ATOM 733 CD GLN A 57 -3.544 -4.288 17.408 1.00 0.00 C ATOM 734 OE1 GLN A 57 -2.646 -4.726 18.128 1.00 0.00 O ATOM 735 NE2 GLN A 57 -4.131 -3.117 17.628 1.00 0.00 N ATOM 0 H GLN A 57 -7.347 -3.660 13.939 1.00 0.00 H new ATOM 0 HA GLN A 57 -5.400 -4.778 14.092 1.00 0.00 H new ATOM 0 HB2 GLN A 57 -5.992 -4.443 16.802 1.00 0.00 H new ATOM 0 HB3 GLN A 57 -5.816 -6.179 16.647 1.00 0.00 H new ATOM 0 HG2 GLN A 57 -3.576 -6.064 16.216 1.00 0.00 H new ATOM 0 HG3 GLN A 57 -3.712 -4.580 15.295 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -4.871 -2.793 17.006 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -3.841 -2.542 18.419 1.00 0.00 H new ATOM 742 N GLU A 58 -6.479 -6.794 13.021 1.00 0.00 N ATOM 743 CA GLU A 58 -6.841 -8.089 12.456 1.00 0.00 C ATOM 744 C GLU A 58 -5.739 -8.607 11.535 1.00 0.00 C ATOM 745 O GLU A 58 -4.843 -9.332 11.967 1.00 0.00 O ATOM 746 CB GLU A 58 -8.158 -7.984 11.685 1.00 0.00 C ATOM 747 CG GLU A 58 -9.367 -8.449 12.481 1.00 0.00 C ATOM 748 CD GLU A 58 -9.696 -9.910 12.242 1.00 0.00 C ATOM 749 OE1 GLU A 58 -9.487 -10.388 11.108 1.00 0.00 O ATOM 750 OE2 GLU A 58 -10.164 -10.574 13.191 1.00 0.00 O ATOM 0 H GLU A 58 -6.169 -6.106 12.335 1.00 0.00 H new ATOM 0 HA GLU A 58 -6.966 -8.794 13.278 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -8.310 -6.948 11.381 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -8.084 -8.576 10.773 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -9.180 -8.292 13.543 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -10.229 -7.838 12.215 1.00 0.00 H new ATOM 755 N SER A 59 -5.815 -8.229 10.263 1.00 0.00 N ATOM 756 CA SER A 59 -4.828 -8.659 9.279 1.00 0.00 C ATOM 757 C SER A 59 -4.888 -7.782 8.032 1.00 0.00 C ATOM 758 O SER A 59 -5.945 -7.627 7.418 1.00 0.00 O ATOM 759 CB SER A 59 -5.059 -10.122 8.899 1.00 0.00 C ATOM 760 OG SER A 59 -3.935 -10.919 9.233 1.00 0.00 O ATOM 0 H SER A 59 -6.549 -7.627 9.890 1.00 0.00 H new ATOM 0 HA SER A 59 -3.839 -8.560 9.725 1.00 0.00 H new ATOM 0 HB2 SER A 59 -5.942 -10.500 9.414 1.00 0.00 H new ATOM 0 HB3 SER A 59 -5.257 -10.196 7.830 1.00 0.00 H new ATOM 0 HG SER A 59 -4.108 -11.850 8.982 1.00 0.00 H new ATOM 765 N ILE A 60 -3.746 -7.211 7.661 1.00 0.00 N ATOM 766 CA ILE A 60 -3.668 -6.351 6.487 1.00 0.00 C ATOM 767 C ILE A 60 -2.732 -6.938 5.437 1.00 0.00 C ATOM 768 O ILE A 60 -1.610 -7.344 5.747 1.00 0.00 O ATOM 769 CB ILE A 60 -3.185 -4.936 6.858 1.00 0.00 C ATOM 770 CG1 ILE A 60 -3.580 -4.598 8.295 1.00 0.00 C ATOM 771 CG2 ILE A 60 -3.757 -3.911 5.889 1.00 0.00 C ATOM 772 CD1 ILE A 60 -2.915 -3.347 8.827 1.00 0.00 C ATOM 0 H ILE A 60 -2.863 -7.329 8.157 1.00 0.00 H new ATOM 0 HA ILE A 60 -4.675 -6.286 6.075 1.00 0.00 H new ATOM 0 HB ILE A 60 -2.098 -4.909 6.786 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -4.662 -4.474 8.346 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -3.324 -5.438 8.941 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -3.407 -2.916 6.164 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -3.428 -4.145 4.876 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -4.846 -3.938 5.932 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -3.242 -3.169 9.851 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -1.833 -3.474 8.808 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -3.191 -2.496 8.205 1.00 0.00 H new ATOM 783 N VAL A 61 -3.197 -6.978 4.193 1.00 0.00 N ATOM 784 CA VAL A 61 -2.400 -7.514 3.096 1.00 0.00 C ATOM 785 C VAL A 61 -2.799 -6.881 1.767 1.00 0.00 C ATOM 786 O VAL A 61 -3.926 -7.049 1.301 1.00 0.00 O ATOM 787 CB VAL A 61 -2.548 -9.043 2.988 1.00 0.00 C ATOM 788 CG1 VAL A 61 -1.865 -9.558 1.730 1.00 0.00 C ATOM 789 CG2 VAL A 61 -1.981 -9.720 4.227 1.00 0.00 C ATOM 0 H VAL A 61 -4.122 -6.646 3.919 1.00 0.00 H new ATOM 0 HA VAL A 61 -1.360 -7.272 3.314 1.00 0.00 H new ATOM 0 HB VAL A 61 -3.609 -9.285 2.922 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -1.980 -10.640 1.671 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -2.320 -9.096 0.854 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -0.805 -9.307 1.763 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -2.093 -10.800 4.135 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -0.924 -9.472 4.326 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -2.519 -9.373 5.109 1.00 0.00 H new ATOM 799 N LYS A 62 -1.867 -6.153 1.161 1.00 0.00 N ATOM 800 CA LYS A 62 -2.120 -5.495 -0.115 1.00 0.00 C ATOM 801 C LYS A 62 -2.956 -6.385 -1.030 1.00 0.00 C ATOM 802 O LYS A 62 -3.900 -5.921 -1.670 1.00 0.00 O ATOM 803 CB LYS A 62 -0.798 -5.141 -0.801 1.00 0.00 C ATOM 804 CG LYS A 62 0.232 -6.256 -0.747 1.00 0.00 C ATOM 805 CD LYS A 62 1.615 -5.755 -1.128 1.00 0.00 C ATOM 806 CE LYS A 62 2.417 -5.345 0.099 1.00 0.00 C ATOM 807 NZ LYS A 62 3.858 -5.153 -0.220 1.00 0.00 N ATOM 0 H LYS A 62 -0.929 -6.004 1.533 1.00 0.00 H new ATOM 0 HA LYS A 62 -2.678 -4.579 0.082 1.00 0.00 H new ATOM 0 HB2 LYS A 62 -0.995 -4.890 -1.843 1.00 0.00 H new ATOM 0 HB3 LYS A 62 -0.382 -4.250 -0.331 1.00 0.00 H new ATOM 0 HG2 LYS A 62 0.261 -6.678 0.258 1.00 0.00 H new ATOM 0 HG3 LYS A 62 -0.064 -7.059 -1.422 1.00 0.00 H new ATOM 0 HD2 LYS A 62 2.150 -6.536 -1.669 1.00 0.00 H new ATOM 0 HD3 LYS A 62 1.522 -4.905 -1.804 1.00 0.00 H new ATOM 0 HE2 LYS A 62 2.009 -4.420 0.507 1.00 0.00 H new ATOM 0 HE3 LYS A 62 2.314 -6.107 0.871 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 4.370 -4.874 0.641 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 4.254 -6.042 -0.586 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 3.958 -4.408 -0.939 1.00 0.00 H new ATOM 817 N ASP A 63 -2.605 -7.665 -1.085 1.00 0.00 N ATOM 818 CA ASP A 63 -3.325 -8.621 -1.919 1.00 0.00 C ATOM 819 C ASP A 63 -4.786 -8.718 -1.494 1.00 0.00 C ATOM 820 O ASP A 63 -5.687 -8.747 -2.334 1.00 0.00 O ATOM 821 CB ASP A 63 -2.665 -9.998 -1.840 1.00 0.00 C ATOM 822 CG ASP A 63 -1.778 -10.285 -3.036 1.00 0.00 C ATOM 823 OD1 ASP A 63 -2.306 -10.336 -4.166 1.00 0.00 O ATOM 824 OD2 ASP A 63 -0.557 -10.459 -2.841 1.00 0.00 O ATOM 0 H ASP A 63 -1.826 -8.065 -0.562 1.00 0.00 H new ATOM 0 HA ASP A 63 -3.287 -8.268 -2.950 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -2.072 -10.061 -0.928 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -3.437 -10.764 -1.772 1.00 0.00 H new ATOM 828 N LYS A 64 -5.016 -8.771 -0.187 1.00 0.00 N ATOM 829 CA LYS A 64 -6.368 -8.866 0.350 1.00 0.00 C ATOM 830 C LYS A 64 -6.973 -7.480 0.549 1.00 0.00 C ATOM 831 O LYS A 64 -8.158 -7.346 0.856 1.00 0.00 O ATOM 832 CB LYS A 64 -6.359 -9.625 1.679 1.00 0.00 C ATOM 833 CG LYS A 64 -5.485 -10.867 1.664 1.00 0.00 C ATOM 834 CD LYS A 64 -6.311 -12.129 1.486 1.00 0.00 C ATOM 835 CE LYS A 64 -5.430 -13.342 1.230 1.00 0.00 C ATOM 836 NZ LYS A 64 -6.113 -14.612 1.598 1.00 0.00 N ATOM 0 H LYS A 64 -4.282 -8.750 0.521 1.00 0.00 H new ATOM 0 HA LYS A 64 -6.980 -9.411 -0.369 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -6.012 -8.957 2.467 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -7.380 -9.912 1.931 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -4.757 -10.791 0.856 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -4.922 -10.928 2.595 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -6.915 -12.298 2.378 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -7.002 -11.998 0.653 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -5.151 -13.372 0.177 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -4.507 -13.247 1.802 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -5.479 -15.415 1.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -6.357 -14.595 2.609 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -6.981 -14.716 1.034 1.00 0.00 H new ATOM 846 N VAL A 65 -6.153 -6.449 0.368 1.00 0.00 N ATOM 847 CA VAL A 65 -6.608 -5.073 0.526 1.00 0.00 C ATOM 848 C VAL A 65 -7.343 -4.593 -0.720 1.00 0.00 C ATOM 849 O VAL A 65 -6.931 -4.874 -1.845 1.00 0.00 O ATOM 850 CB VAL A 65 -5.430 -4.122 0.813 1.00 0.00 C ATOM 851 CG1 VAL A 65 -5.309 -3.077 -0.286 1.00 0.00 C ATOM 852 CG2 VAL A 65 -5.598 -3.461 2.172 1.00 0.00 C ATOM 0 H VAL A 65 -5.170 -6.541 0.112 1.00 0.00 H new ATOM 0 HA VAL A 65 -7.291 -5.059 1.376 1.00 0.00 H new ATOM 0 HB VAL A 65 -4.510 -4.706 0.830 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -4.472 -2.414 -0.067 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -5.139 -3.572 -1.242 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -6.229 -2.495 -0.338 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -4.757 -2.793 2.358 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -6.526 -2.889 2.186 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -5.632 -4.226 2.947 1.00 0.00 H new ATOM 862 N PHE A 66 -8.436 -3.865 -0.511 1.00 0.00 N ATOM 863 CA PHE A 66 -9.231 -3.344 -1.618 1.00 0.00 C ATOM 864 C PHE A 66 -8.469 -2.257 -2.370 1.00 0.00 C ATOM 865 O PHE A 66 -7.829 -1.420 -1.736 1.00 0.00 O ATOM 866 CB PHE A 66 -10.559 -2.788 -1.102 1.00 0.00 C ATOM 867 CG PHE A 66 -11.566 -3.851 -0.767 1.00 0.00 C ATOM 868 CD1 PHE A 66 -11.166 -5.162 -0.561 1.00 0.00 C ATOM 869 CD2 PHE A 66 -12.911 -3.541 -0.660 1.00 0.00 C ATOM 870 CE1 PHE A 66 -12.090 -6.142 -0.255 1.00 0.00 C ATOM 871 CE2 PHE A 66 -13.841 -4.518 -0.354 1.00 0.00 C ATOM 872 CZ PHE A 66 -13.430 -5.820 -0.150 1.00 0.00 C ATOM 0 H PHE A 66 -8.791 -3.623 0.414 1.00 0.00 H new ATOM 0 HA PHE A 66 -9.432 -4.165 -2.307 1.00 0.00 H new ATOM 0 HB2 PHE A 66 -10.370 -2.185 -0.214 1.00 0.00 H new ATOM 0 HB3 PHE A 66 -10.982 -2.123 -1.855 1.00 0.00 H new ATOM 0 HD1 PHE A 66 -10.120 -5.420 -0.641 1.00 0.00 H new ATOM 0 HD2 PHE A 66 -13.238 -2.524 -0.817 1.00 0.00 H new ATOM 0 HE1 PHE A 66 -11.765 -7.160 -0.098 1.00 0.00 H new ATOM 0 HE2 PHE A 66 -14.887 -4.263 -0.275 1.00 0.00 H new ATOM 0 HZ PHE A 66 -14.153 -6.585 0.091 1.00 0.00 H new TER 881 PHE A 66 HETATM 882 ZN ZN A 201 -3.240 7.431 7.544 1.00 0.00 ZN HETATM 883 ZN ZN A 401 -10.063 -3.460 11.712 1.00 0.00 ZN