USER MOD reduce.3.24.130724 H: found=0, std=0, add=454, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 463 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 47 GLN : amide:sc= 0.323 K(o=1.5,f=0.85) USER MOD Set 1.2: A 64 SER OG : rot 38:sc= 1.21 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0689) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot -8:sc= 0.437 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.154 USER MOD Single : A 17 SER OG : rot 180:sc= 0.163 USER MOD Single : A 18 GLN :FLIP amide:sc= -0.104 F(o=-0.86,f=-0.1) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 HIS : no HD1:sc= -0.508 X(o=-0.51,f=-0.17) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 44 ASN : amide:sc= 0.125 K(o=0.13,f=-1.5) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 51 TYR OH : rot -68:sc= 0.699 USER MOD Single : A 53 THR OG1 : rot -149:sc= 0.0263 USER MOD Single : A 54 HIS : no HD1:sc= 0.0242 K(o=0.055,f=-1.7) USER MOD Single : A 55 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0253) USER MOD Single : A 58 TYR OH : rot 137:sc= 0.185 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 HIS : no HE2:sc= 0.46 K(o=0.46,f=-1.5!) USER MOD Single : A 63 ASN : amide:sc= -0.331 K(o=-0.33,f=-8.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.169 1.980 18.124 1.00 0.00 N ATOM 2 CA GLY A 1 -2.897 0.738 18.434 1.00 0.00 C ATOM 3 C GLY A 1 -3.055 -0.047 17.190 1.00 0.00 C ATOM 4 O GLY A 1 -4.139 -0.141 16.616 1.00 0.00 O ATOM 0 H1 GLY A 1 -2.052 2.540 18.993 1.00 0.00 H new ATOM 0 H2 GLY A 1 -1.233 1.746 17.735 1.00 0.00 H new ATOM 0 H3 GLY A 1 -2.706 2.532 17.426 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.353 0.158 19.179 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -3.873 0.969 18.860 1.00 0.00 H new ATOM 10 N ASP A 2 -1.971 -0.669 16.722 1.00 0.00 N ATOM 11 CA ASP A 2 -1.899 -1.341 15.444 1.00 0.00 C ATOM 12 C ASP A 2 -0.749 -2.324 15.554 1.00 0.00 C ATOM 13 O ASP A 2 0.394 -1.928 15.778 1.00 0.00 O ATOM 14 CB ASP A 2 -1.542 -0.396 14.256 1.00 0.00 C ATOM 15 CG ASP A 2 -2.451 0.814 14.176 1.00 0.00 C ATOM 16 OD1 ASP A 2 -2.159 1.919 14.576 1.00 0.00 O ATOM 17 OD2 ASP A 2 -3.663 0.554 13.596 1.00 0.00 O ATOM 0 H ASP A 2 -1.097 -0.714 17.246 1.00 0.00 H new ATOM 0 HA ASP A 2 -2.875 -1.781 15.241 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -0.509 -0.063 14.360 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -1.604 -0.954 13.322 1.00 0.00 H new ATOM 23 N ASP A 3 -1.035 -3.630 15.460 1.00 0.00 N ATOM 24 CA ASP A 3 -0.047 -4.656 15.692 1.00 0.00 C ATOM 25 C ASP A 3 -0.426 -5.910 14.925 1.00 0.00 C ATOM 26 O ASP A 3 -0.635 -6.993 15.473 1.00 0.00 O ATOM 27 CB ASP A 3 0.157 -4.935 17.197 1.00 0.00 C ATOM 28 CG ASP A 3 -1.151 -4.988 17.974 1.00 0.00 C ATOM 29 OD1 ASP A 3 -1.919 -5.926 18.039 1.00 0.00 O ATOM 30 OD2 ASP A 3 -1.417 -3.802 18.624 1.00 0.00 O ATOM 0 H ASP A 3 -1.959 -3.989 15.221 1.00 0.00 H new ATOM 0 HA ASP A 3 0.915 -4.301 15.322 1.00 0.00 H new ATOM 0 HB2 ASP A 3 0.684 -5.882 17.317 1.00 0.00 H new ATOM 0 HB3 ASP A 3 0.794 -4.160 17.622 1.00 0.00 H new ATOM 36 N VAL A 4 -0.526 -5.775 13.598 1.00 0.00 N ATOM 37 CA VAL A 4 -0.821 -6.847 12.676 1.00 0.00 C ATOM 38 C VAL A 4 0.010 -6.645 11.426 1.00 0.00 C ATOM 39 O VAL A 4 0.150 -5.534 10.916 1.00 0.00 O ATOM 40 CB VAL A 4 -2.312 -6.970 12.410 1.00 0.00 C ATOM 41 CG1 VAL A 4 -2.893 -5.759 11.656 1.00 0.00 C ATOM 42 CG2 VAL A 4 -2.643 -8.286 11.688 1.00 0.00 C ATOM 0 H VAL A 4 -0.397 -4.877 13.132 1.00 0.00 H new ATOM 0 HA VAL A 4 -0.545 -7.807 13.113 1.00 0.00 H new ATOM 0 HB VAL A 4 -2.796 -6.984 13.387 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -3.961 -5.908 11.497 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -2.736 -4.855 12.244 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -2.393 -5.656 10.693 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -3.717 -8.344 11.512 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -2.117 -8.320 10.734 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -2.330 -9.128 12.305 1.00 0.00 H new ATOM 52 N LYS A 5 0.655 -7.723 10.945 1.00 0.00 N ATOM 53 CA LYS A 5 1.510 -7.708 9.774 1.00 0.00 C ATOM 54 C LYS A 5 0.745 -7.856 8.484 1.00 0.00 C ATOM 55 O LYS A 5 1.184 -7.384 7.443 1.00 0.00 O ATOM 56 CB LYS A 5 2.554 -8.850 9.852 1.00 0.00 C ATOM 57 CG LYS A 5 3.696 -8.537 10.822 1.00 0.00 C ATOM 58 CD LYS A 5 4.766 -7.615 10.207 1.00 0.00 C ATOM 59 CE LYS A 5 5.795 -7.094 11.217 1.00 0.00 C ATOM 60 NZ LYS A 5 5.178 -6.126 12.145 1.00 0.00 N ATOM 0 H LYS A 5 0.586 -8.643 11.379 1.00 0.00 H new ATOM 0 HA LYS A 5 1.998 -6.733 9.772 1.00 0.00 H new ATOM 0 HB2 LYS A 5 2.059 -9.770 10.164 1.00 0.00 H new ATOM 0 HB3 LYS A 5 2.965 -9.030 8.859 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.288 -8.066 11.717 1.00 0.00 H new ATOM 0 HG3 LYS A 5 4.164 -9.469 11.138 1.00 0.00 H new ATOM 0 HD2 LYS A 5 5.288 -8.157 9.419 1.00 0.00 H new ATOM 0 HD3 LYS A 5 4.272 -6.765 9.736 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.213 -7.929 11.780 1.00 0.00 H new ATOM 0 HE3 LYS A 5 6.622 -6.621 10.688 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 5.917 -5.686 12.730 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 4.683 -5.390 11.601 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 4.498 -6.618 12.759 1.00 0.00 H new ATOM 74 N SER A 6 -0.393 -8.561 8.530 1.00 0.00 N ATOM 75 CA SER A 6 -1.268 -8.830 7.405 1.00 0.00 C ATOM 76 C SER A 6 -1.803 -7.603 6.690 1.00 0.00 C ATOM 77 O SER A 6 -2.734 -6.931 7.135 1.00 0.00 O ATOM 78 CB SER A 6 -2.481 -9.696 7.790 1.00 0.00 C ATOM 79 OG SER A 6 -2.044 -10.869 8.469 1.00 0.00 O ATOM 0 H SER A 6 -0.735 -8.974 9.398 1.00 0.00 H new ATOM 0 HA SER A 6 -0.606 -9.362 6.722 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.157 -9.127 8.428 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.041 -9.970 6.896 1.00 0.00 H new ATOM 0 HG SER A 6 -2.821 -11.415 8.713 1.00 0.00 H new ATOM 85 N ALA A 7 -1.197 -7.285 5.540 1.00 0.00 N ATOM 86 CA ALA A 7 -1.529 -6.172 4.701 1.00 0.00 C ATOM 87 C ALA A 7 -1.578 -6.652 3.272 1.00 0.00 C ATOM 88 O ALA A 7 -1.073 -7.725 2.935 1.00 0.00 O ATOM 89 CB ALA A 7 -0.405 -5.125 4.866 1.00 0.00 C ATOM 0 H ALA A 7 -0.425 -7.838 5.168 1.00 0.00 H new ATOM 0 HA ALA A 7 -2.493 -5.738 4.966 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -0.621 -4.258 4.241 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -0.347 -4.815 5.909 1.00 0.00 H new ATOM 0 HB3 ALA A 7 0.547 -5.562 4.564 1.00 0.00 H new ATOM 95 N CYS A 8 -2.173 -5.853 2.384 1.00 0.00 N ATOM 96 CA CYS A 8 -2.027 -6.012 0.955 1.00 0.00 C ATOM 97 C CYS A 8 -1.503 -4.725 0.359 1.00 0.00 C ATOM 98 O CYS A 8 -1.706 -3.629 0.874 1.00 0.00 O ATOM 99 CB CYS A 8 -3.339 -6.426 0.236 1.00 0.00 C ATOM 100 SG CYS A 8 -3.997 -7.982 0.897 1.00 0.00 S ATOM 0 H CYS A 8 -2.774 -5.073 2.650 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.322 -6.829 0.800 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.083 -5.637 0.351 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.151 -6.534 -0.832 1.00 0.00 H new ATOM 105 N CYS A 9 -0.792 -4.838 -0.766 1.00 0.00 N ATOM 106 CA CYS A 9 -0.190 -3.694 -1.406 1.00 0.00 C ATOM 107 C CYS A 9 -0.094 -3.988 -2.881 1.00 0.00 C ATOM 108 O CYS A 9 0.947 -4.331 -3.420 1.00 0.00 O ATOM 109 CB CYS A 9 1.219 -3.467 -0.802 1.00 0.00 C ATOM 110 SG CYS A 9 2.179 -2.062 -1.446 1.00 0.00 S ATOM 0 H CYS A 9 -0.626 -5.723 -1.246 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.784 -2.794 -1.251 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.109 -3.337 0.275 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.803 -4.375 -0.955 1.00 0.00 H new ATOM 115 N ASP A 10 -1.232 -3.896 -3.601 1.00 0.00 N ATOM 116 CA ASP A 10 -1.369 -4.354 -4.971 1.00 0.00 C ATOM 117 C ASP A 10 -0.817 -3.421 -6.032 1.00 0.00 C ATOM 118 O ASP A 10 -1.053 -3.599 -7.217 1.00 0.00 O ATOM 119 CB ASP A 10 -2.839 -4.733 -5.240 1.00 0.00 C ATOM 120 CG ASP A 10 -3.784 -3.554 -5.142 1.00 0.00 C ATOM 121 OD1 ASP A 10 -4.183 -2.888 -6.072 1.00 0.00 O ATOM 122 OD2 ASP A 10 -4.100 -3.232 -3.838 1.00 0.00 O ATOM 0 H ASP A 10 -2.089 -3.491 -3.225 1.00 0.00 H new ATOM 0 HA ASP A 10 -0.733 -5.234 -5.061 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.918 -5.173 -6.234 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -3.147 -5.498 -4.527 1.00 0.00 H new ATOM 128 N THR A 11 -0.026 -2.442 -5.595 1.00 0.00 N ATOM 129 CA THR A 11 0.731 -1.529 -6.441 1.00 0.00 C ATOM 130 C THR A 11 1.848 -0.942 -5.614 1.00 0.00 C ATOM 131 O THR A 11 1.764 0.120 -4.983 1.00 0.00 O ATOM 132 CB THR A 11 -0.021 -0.379 -7.090 1.00 0.00 C ATOM 133 OG1 THR A 11 -1.190 -0.819 -7.765 1.00 0.00 O ATOM 134 CG2 THR A 11 0.864 0.225 -8.184 1.00 0.00 C ATOM 0 H THR A 11 0.108 -2.258 -4.601 1.00 0.00 H new ATOM 0 HA THR A 11 1.058 -2.147 -7.277 1.00 0.00 H new ATOM 0 HB THR A 11 -0.281 0.321 -6.296 1.00 0.00 H new ATOM 0 HG1 THR A 11 -1.205 -1.799 -7.788 1.00 0.00 H new ATOM 0 HG21 THR A 11 0.339 1.053 -8.661 1.00 0.00 H new ATOM 0 HG22 THR A 11 1.791 0.590 -7.742 1.00 0.00 H new ATOM 0 HG23 THR A 11 1.093 -0.537 -8.929 1.00 0.00 H new ATOM 142 N CYS A 12 2.952 -1.702 -5.610 1.00 0.00 N ATOM 143 CA CYS A 12 4.237 -1.335 -5.061 1.00 0.00 C ATOM 144 C CYS A 12 4.994 -0.495 -6.064 1.00 0.00 C ATOM 145 O CYS A 12 5.587 -1.010 -7.010 1.00 0.00 O ATOM 146 CB CYS A 12 5.096 -2.590 -4.747 1.00 0.00 C ATOM 147 SG CYS A 12 4.377 -3.605 -3.423 1.00 0.00 S ATOM 0 H CYS A 12 2.958 -2.638 -6.015 1.00 0.00 H new ATOM 0 HA CYS A 12 4.057 -0.781 -4.140 1.00 0.00 H new ATOM 0 HB2 CYS A 12 5.198 -3.193 -5.649 1.00 0.00 H new ATOM 0 HB3 CYS A 12 6.099 -2.278 -4.458 1.00 0.00 H new ATOM 152 N LEU A 13 5.005 0.832 -5.893 1.00 0.00 N ATOM 153 CA LEU A 13 5.878 1.684 -6.673 1.00 0.00 C ATOM 154 C LEU A 13 7.213 1.691 -5.989 1.00 0.00 C ATOM 155 O LEU A 13 7.284 1.782 -4.768 1.00 0.00 O ATOM 156 CB LEU A 13 5.301 3.109 -6.809 1.00 0.00 C ATOM 157 CG LEU A 13 6.048 4.088 -7.742 1.00 0.00 C ATOM 158 CD1 LEU A 13 5.051 5.084 -8.346 1.00 0.00 C ATOM 159 CD2 LEU A 13 7.159 4.881 -7.038 1.00 0.00 C ATOM 0 H LEU A 13 4.418 1.327 -5.222 1.00 0.00 H new ATOM 0 HA LEU A 13 5.975 1.303 -7.690 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.273 3.025 -7.161 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.262 3.554 -5.815 1.00 0.00 H new ATOM 0 HG LEU A 13 6.520 3.476 -8.511 1.00 0.00 H new ATOM 0 HD11 LEU A 13 5.579 5.774 -9.004 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.297 4.543 -8.918 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.567 5.644 -7.546 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.640 5.548 -7.754 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.729 5.469 -6.227 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.898 4.190 -6.633 1.00 0.00 H new ATOM 171 N CYS A 14 8.301 1.585 -6.760 1.00 0.00 N ATOM 172 CA CYS A 14 9.625 1.484 -6.218 1.00 0.00 C ATOM 173 C CYS A 14 10.570 2.174 -7.147 1.00 0.00 C ATOM 174 O CYS A 14 10.552 1.966 -8.359 1.00 0.00 O ATOM 175 CB CYS A 14 10.093 0.019 -6.068 1.00 0.00 C ATOM 176 SG CYS A 14 9.138 -0.989 -4.888 1.00 0.00 S ATOM 0 H CYS A 14 8.268 1.568 -7.779 1.00 0.00 H new ATOM 0 HA CYS A 14 9.612 1.940 -5.228 1.00 0.00 H new ATOM 0 HB2 CYS A 14 10.051 -0.460 -7.046 1.00 0.00 H new ATOM 0 HB3 CYS A 14 11.138 0.019 -5.758 1.00 0.00 H new ATOM 181 N THR A 15 11.404 3.057 -6.582 1.00 0.00 N ATOM 182 CA THR A 15 12.323 3.864 -7.366 1.00 0.00 C ATOM 183 C THR A 15 13.569 3.117 -7.766 1.00 0.00 C ATOM 184 O THR A 15 13.882 2.038 -7.272 1.00 0.00 O ATOM 185 CB THR A 15 12.753 5.132 -6.656 1.00 0.00 C ATOM 186 OG1 THR A 15 13.380 4.885 -5.403 1.00 0.00 O ATOM 187 CG2 THR A 15 11.510 6.004 -6.398 1.00 0.00 C ATOM 0 H THR A 15 11.454 3.225 -5.577 1.00 0.00 H new ATOM 0 HA THR A 15 11.750 4.121 -8.257 1.00 0.00 H new ATOM 0 HB THR A 15 13.478 5.627 -7.302 1.00 0.00 H new ATOM 0 HG1 THR A 15 13.637 5.737 -4.992 1.00 0.00 H new ATOM 0 HG21 THR A 15 11.808 6.920 -5.887 1.00 0.00 H new ATOM 0 HG22 THR A 15 11.038 6.255 -7.348 1.00 0.00 H new ATOM 0 HG23 THR A 15 10.803 5.455 -5.776 1.00 0.00 H new ATOM 195 N ARG A 16 14.351 3.680 -8.696 1.00 0.00 N ATOM 196 CA ARG A 16 15.661 3.160 -9.048 1.00 0.00 C ATOM 197 C ARG A 16 16.791 3.581 -8.108 1.00 0.00 C ATOM 198 O ARG A 16 17.965 3.589 -8.469 1.00 0.00 O ATOM 199 CB ARG A 16 16.017 3.407 -10.528 1.00 0.00 C ATOM 200 CG ARG A 16 16.267 4.860 -10.946 1.00 0.00 C ATOM 201 CD ARG A 16 17.452 4.941 -11.916 1.00 0.00 C ATOM 202 NE ARG A 16 17.789 6.361 -12.231 1.00 0.00 N ATOM 203 CZ ARG A 16 18.433 7.210 -11.375 1.00 0.00 C ATOM 204 NH1 ARG A 16 18.797 6.841 -10.111 1.00 0.00 N ATOM 205 NH2 ARG A 16 18.700 8.479 -11.792 1.00 0.00 N ATOM 0 H ARG A 16 14.084 4.512 -9.222 1.00 0.00 H new ATOM 0 HA ARG A 16 15.568 2.083 -8.909 1.00 0.00 H new ATOM 0 HB2 ARG A 16 16.910 2.827 -10.764 1.00 0.00 H new ATOM 0 HB3 ARG A 16 15.208 3.011 -11.142 1.00 0.00 H new ATOM 0 HG2 ARG A 16 15.374 5.268 -11.419 1.00 0.00 H new ATOM 0 HG3 ARG A 16 16.468 5.469 -10.065 1.00 0.00 H new ATOM 0 HD2 ARG A 16 18.319 4.446 -11.479 1.00 0.00 H new ATOM 0 HD3 ARG A 16 17.211 4.408 -12.836 1.00 0.00 H new ATOM 0 HE ARG A 16 17.521 6.722 -13.147 1.00 0.00 H new ATOM 0 HH11 ARG A 16 18.589 5.901 -9.774 1.00 0.00 H new ATOM 0 HH12 ARG A 16 19.276 7.506 -9.504 1.00 0.00 H new ATOM 0 HH21 ARG A 16 18.420 8.778 -12.726 1.00 0.00 H new ATOM 0 HH22 ARG A 16 19.180 9.130 -11.170 1.00 0.00 H new ATOM 219 N SER A 17 16.443 3.942 -6.855 1.00 0.00 N ATOM 220 CA SER A 17 17.389 4.208 -5.769 1.00 0.00 C ATOM 221 C SER A 17 18.239 3.008 -5.356 1.00 0.00 C ATOM 222 O SER A 17 18.338 1.995 -6.048 1.00 0.00 O ATOM 223 CB SER A 17 16.750 4.902 -4.524 1.00 0.00 C ATOM 224 OG SER A 17 17.707 5.713 -3.841 1.00 0.00 O ATOM 0 H SER A 17 15.470 4.057 -6.571 1.00 0.00 H new ATOM 0 HA SER A 17 18.075 4.927 -6.217 1.00 0.00 H new ATOM 0 HB2 SER A 17 15.907 5.516 -4.839 1.00 0.00 H new ATOM 0 HB3 SER A 17 16.357 4.146 -3.844 1.00 0.00 H new ATOM 0 HG SER A 17 17.282 6.138 -3.067 1.00 0.00 H new ATOM 230 N GLN A 18 18.851 3.063 -4.170 1.00 0.00 N ATOM 231 CA GLN A 18 19.800 2.091 -3.694 1.00 0.00 C ATOM 232 C GLN A 18 19.790 2.149 -2.162 1.00 0.00 C ATOM 233 O GLN A 18 20.420 3.035 -1.580 1.00 0.00 O ATOM 234 CB GLN A 18 21.263 2.437 -4.101 1.00 0.00 C ATOM 235 CG GLN A 18 21.656 2.284 -5.593 1.00 0.00 C ATOM 236 CD GLN A 18 21.301 3.439 -6.541 1.00 0.00 C ATOM 237 OE1 GLN A 18 21.187 4.683 -6.031 1.00 0.00 O flip ATOM 238 NE2 GLN A 18 21.148 3.224 -7.746 1.00 0.00 N flip ATOM 0 H GLN A 18 18.684 3.816 -3.503 1.00 0.00 H new ATOM 0 HA GLN A 18 19.518 1.126 -4.114 1.00 0.00 H new ATOM 0 HB2 GLN A 18 21.456 3.469 -3.808 1.00 0.00 H new ATOM 0 HB3 GLN A 18 21.931 1.808 -3.513 1.00 0.00 H new ATOM 0 HG2 GLN A 18 22.733 2.127 -5.643 1.00 0.00 H new ATOM 0 HG3 GLN A 18 21.184 1.379 -5.974 1.00 0.00 H new ATOM 0 HE21 GLN A 18 21.239 2.276 -8.110 1.00 0.00 H new ATOM 0 HE22 GLN A 18 20.931 3.995 -8.378 1.00 0.00 H new ATOM 247 N PRO A 19 19.110 1.257 -1.441 1.00 0.00 N ATOM 248 CA PRO A 19 18.102 0.315 -1.924 1.00 0.00 C ATOM 249 C PRO A 19 16.860 1.040 -2.443 1.00 0.00 C ATOM 250 O PRO A 19 16.722 2.232 -2.160 1.00 0.00 O ATOM 251 CB PRO A 19 17.791 -0.508 -0.657 1.00 0.00 C ATOM 252 CG PRO A 19 17.935 0.496 0.480 1.00 0.00 C ATOM 253 CD PRO A 19 19.116 1.349 0.017 1.00 0.00 C ATOM 0 HA PRO A 19 18.438 -0.291 -2.765 1.00 0.00 H new ATOM 0 HB2 PRO A 19 16.787 -0.930 -0.692 1.00 0.00 H new ATOM 0 HB3 PRO A 19 18.483 -1.342 -0.543 1.00 0.00 H new ATOM 0 HG2 PRO A 19 17.032 1.091 0.613 1.00 0.00 H new ATOM 0 HG3 PRO A 19 18.137 0.005 1.432 1.00 0.00 H new ATOM 0 HD2 PRO A 19 19.008 2.382 0.346 1.00 0.00 H new ATOM 0 HD3 PRO A 19 20.054 0.979 0.431 1.00 0.00 H new ATOM 261 N PRO A 20 15.971 0.427 -3.210 1.00 0.00 N ATOM 262 CA PRO A 20 14.883 1.141 -3.858 1.00 0.00 C ATOM 263 C PRO A 20 13.836 1.636 -2.892 1.00 0.00 C ATOM 264 O PRO A 20 13.375 0.905 -2.015 1.00 0.00 O ATOM 265 CB PRO A 20 14.308 0.099 -4.820 1.00 0.00 C ATOM 266 CG PRO A 20 14.597 -1.235 -4.146 1.00 0.00 C ATOM 267 CD PRO A 20 15.983 -0.996 -3.556 1.00 0.00 C ATOM 0 HA PRO A 20 15.229 2.050 -4.351 1.00 0.00 H new ATOM 0 HB2 PRO A 20 13.238 0.245 -4.971 1.00 0.00 H new ATOM 0 HB3 PRO A 20 14.780 0.160 -5.801 1.00 0.00 H new ATOM 0 HG2 PRO A 20 13.861 -1.472 -3.377 1.00 0.00 H new ATOM 0 HG3 PRO A 20 14.593 -2.061 -4.857 1.00 0.00 H new ATOM 0 HD2 PRO A 20 16.158 -1.620 -2.680 1.00 0.00 H new ATOM 0 HD3 PRO A 20 16.770 -1.227 -4.274 1.00 0.00 H new ATOM 275 N THR A 21 13.430 2.901 -3.048 1.00 0.00 N ATOM 276 CA THR A 21 12.432 3.516 -2.190 1.00 0.00 C ATOM 277 C THR A 21 11.070 3.085 -2.638 1.00 0.00 C ATOM 278 O THR A 21 10.552 3.540 -3.656 1.00 0.00 O ATOM 279 CB THR A 21 12.495 5.023 -2.173 1.00 0.00 C ATOM 280 OG1 THR A 21 13.767 5.427 -1.696 1.00 0.00 O ATOM 281 CG2 THR A 21 11.473 5.590 -1.188 1.00 0.00 C ATOM 0 H THR A 21 13.789 3.520 -3.775 1.00 0.00 H new ATOM 0 HA THR A 21 12.641 3.183 -1.173 1.00 0.00 H new ATOM 0 HB THR A 21 12.300 5.381 -3.184 1.00 0.00 H new ATOM 0 HG1 THR A 21 13.816 6.406 -1.684 1.00 0.00 H new ATOM 0 HG21 THR A 21 11.532 6.678 -1.189 1.00 0.00 H new ATOM 0 HG22 THR A 21 10.471 5.281 -1.485 1.00 0.00 H new ATOM 0 HG23 THR A 21 11.686 5.216 -0.187 1.00 0.00 H new ATOM 289 N CYS A 22 10.477 2.134 -1.902 1.00 0.00 N ATOM 290 CA CYS A 22 9.162 1.618 -2.206 1.00 0.00 C ATOM 291 C CYS A 22 8.082 2.334 -1.433 1.00 0.00 C ATOM 292 O CYS A 22 8.331 3.056 -0.468 1.00 0.00 O ATOM 293 CB CYS A 22 9.033 0.080 -2.031 1.00 0.00 C ATOM 294 SG CYS A 22 10.150 -0.855 -3.119 1.00 0.00 S ATOM 0 H CYS A 22 10.908 1.709 -1.081 1.00 0.00 H new ATOM 0 HA CYS A 22 9.021 1.819 -3.268 1.00 0.00 H new ATOM 0 HB2 CYS A 22 9.243 -0.181 -0.994 1.00 0.00 H new ATOM 0 HB3 CYS A 22 8.004 -0.218 -2.233 1.00 0.00 H new ATOM 299 N ARG A 23 6.827 2.068 -1.827 1.00 0.00 N ATOM 300 CA ARG A 23 5.644 2.743 -1.368 1.00 0.00 C ATOM 301 C ARG A 23 4.476 2.020 -1.988 1.00 0.00 C ATOM 302 O ARG A 23 4.525 1.527 -3.112 1.00 0.00 O ATOM 303 CB ARG A 23 5.518 4.211 -1.867 1.00 0.00 C ATOM 304 CG ARG A 23 6.101 5.277 -0.917 1.00 0.00 C ATOM 305 CD ARG A 23 5.618 6.704 -1.228 1.00 0.00 C ATOM 306 NE ARG A 23 4.156 6.739 -0.927 1.00 0.00 N ATOM 307 CZ ARG A 23 3.178 7.150 -1.788 1.00 0.00 C ATOM 308 NH1 ARG A 23 3.432 7.903 -2.892 1.00 0.00 N ATOM 309 NH2 ARG A 23 1.907 6.750 -1.493 1.00 0.00 N ATOM 0 H ARG A 23 6.620 1.337 -2.508 1.00 0.00 H new ATOM 0 HA ARG A 23 5.678 2.749 -0.279 1.00 0.00 H new ATOM 0 HB2 ARG A 23 6.018 4.294 -2.832 1.00 0.00 H new ATOM 0 HB3 ARG A 23 4.464 4.433 -2.034 1.00 0.00 H new ATOM 0 HG2 ARG A 23 5.831 5.026 0.109 1.00 0.00 H new ATOM 0 HG3 ARG A 23 7.189 5.249 -0.976 1.00 0.00 H new ATOM 0 HD2 ARG A 23 6.155 7.434 -0.623 1.00 0.00 H new ATOM 0 HD3 ARG A 23 5.804 6.956 -2.272 1.00 0.00 H new ATOM 0 HE ARG A 23 3.863 6.430 -0.000 1.00 0.00 H new ATOM 0 HH11 ARG A 23 4.388 8.186 -3.108 1.00 0.00 H new ATOM 0 HH12 ARG A 23 2.666 8.185 -3.504 1.00 0.00 H new ATOM 0 HH21 ARG A 23 1.731 6.177 -0.668 1.00 0.00 H new ATOM 0 HH22 ARG A 23 1.133 7.024 -2.098 1.00 0.00 H new ATOM 323 N CYS A 24 3.370 1.928 -1.234 1.00 0.00 N ATOM 324 CA CYS A 24 2.126 1.377 -1.723 1.00 0.00 C ATOM 325 C CYS A 24 1.280 2.512 -2.239 1.00 0.00 C ATOM 326 O CYS A 24 0.570 3.165 -1.478 1.00 0.00 O ATOM 327 CB CYS A 24 1.323 0.643 -0.615 1.00 0.00 C ATOM 328 SG CYS A 24 2.247 -0.749 0.074 1.00 0.00 S ATOM 0 H CYS A 24 3.328 2.240 -0.264 1.00 0.00 H new ATOM 0 HA CYS A 24 2.365 0.652 -2.501 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.077 1.346 0.181 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.380 0.285 -1.027 1.00 0.00 H new ATOM 333 N VAL A 25 1.392 2.820 -3.545 1.00 0.00 N ATOM 334 CA VAL A 25 0.588 3.849 -4.184 1.00 0.00 C ATOM 335 C VAL A 25 -0.909 3.589 -4.156 1.00 0.00 C ATOM 336 O VAL A 25 -1.733 4.503 -4.157 1.00 0.00 O ATOM 337 CB VAL A 25 1.096 4.284 -5.542 1.00 0.00 C ATOM 338 CG1 VAL A 25 2.530 4.803 -5.339 1.00 0.00 C ATOM 339 CG2 VAL A 25 1.053 3.153 -6.578 1.00 0.00 C ATOM 0 H VAL A 25 2.045 2.356 -4.176 1.00 0.00 H new ATOM 0 HA VAL A 25 0.730 4.717 -3.540 1.00 0.00 H new ATOM 0 HB VAL A 25 0.450 5.065 -5.944 1.00 0.00 H new ATOM 0 HG11 VAL A 25 2.938 5.129 -6.296 1.00 0.00 H new ATOM 0 HG12 VAL A 25 2.518 5.643 -4.645 1.00 0.00 H new ATOM 0 HG13 VAL A 25 3.152 4.005 -4.932 1.00 0.00 H new ATOM 0 HG21 VAL A 25 1.428 3.520 -7.533 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.674 2.324 -6.238 1.00 0.00 H new ATOM 0 HG23 VAL A 25 0.026 2.810 -6.700 1.00 0.00 H new ATOM 349 N ASP A 26 -1.278 2.293 -4.099 1.00 0.00 N ATOM 350 CA ASP A 26 -2.644 1.836 -3.999 1.00 0.00 C ATOM 351 C ASP A 26 -3.172 2.011 -2.587 1.00 0.00 C ATOM 352 O ASP A 26 -2.437 1.929 -1.610 1.00 0.00 O ATOM 353 CB ASP A 26 -2.779 0.352 -4.455 1.00 0.00 C ATOM 354 CG ASP A 26 -4.211 -0.024 -4.810 1.00 0.00 C ATOM 355 OD1 ASP A 26 -4.922 -0.752 -4.150 1.00 0.00 O ATOM 356 OD2 ASP A 26 -4.614 0.492 -6.005 1.00 0.00 O ATOM 0 H ASP A 26 -0.602 1.529 -4.123 1.00 0.00 H new ATOM 0 HA ASP A 26 -3.247 2.449 -4.669 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -2.138 0.182 -5.320 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -2.422 -0.302 -3.660 1.00 0.00 H new ATOM 362 N VAL A 27 -4.485 2.214 -2.462 1.00 0.00 N ATOM 363 CA VAL A 27 -5.157 2.388 -1.193 1.00 0.00 C ATOM 364 C VAL A 27 -5.896 1.167 -0.701 1.00 0.00 C ATOM 365 O VAL A 27 -6.237 0.246 -1.442 1.00 0.00 O ATOM 366 CB VAL A 27 -6.112 3.574 -1.212 1.00 0.00 C ATOM 367 CG1 VAL A 27 -5.321 4.803 -1.676 1.00 0.00 C ATOM 368 CG2 VAL A 27 -7.351 3.329 -2.088 1.00 0.00 C ATOM 0 H VAL A 27 -5.115 2.261 -3.263 1.00 0.00 H new ATOM 0 HA VAL A 27 -4.345 2.575 -0.491 1.00 0.00 H new ATOM 0 HB VAL A 27 -6.505 3.734 -0.208 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -5.979 5.671 -1.700 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -4.500 4.989 -0.984 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -4.921 4.623 -2.674 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -7.994 4.208 -2.062 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -7.039 3.138 -3.115 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -7.900 2.467 -1.709 1.00 0.00 H new ATOM 378 N ARG A 28 -6.171 1.139 0.608 1.00 0.00 N ATOM 379 CA ARG A 28 -7.098 0.230 1.212 1.00 0.00 C ATOM 380 C ARG A 28 -8.285 1.041 1.688 1.00 0.00 C ATOM 381 O ARG A 28 -8.235 2.262 1.812 1.00 0.00 O ATOM 382 CB ARG A 28 -6.507 -0.497 2.443 1.00 0.00 C ATOM 383 CG ARG A 28 -5.697 -1.779 2.178 1.00 0.00 C ATOM 384 CD ARG A 28 -4.486 -1.619 1.272 1.00 0.00 C ATOM 385 NE ARG A 28 -3.592 -0.650 1.951 1.00 0.00 N ATOM 386 CZ ARG A 28 -2.662 0.061 1.259 1.00 0.00 C ATOM 387 NH1 ARG A 28 -2.154 -0.389 0.083 1.00 0.00 N ATOM 388 NH2 ARG A 28 -2.301 1.266 1.772 1.00 0.00 N ATOM 0 H ARG A 28 -5.733 1.772 1.277 1.00 0.00 H new ATOM 0 HA ARG A 28 -7.362 -0.524 0.471 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.865 0.205 2.974 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -7.328 -0.748 3.114 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -5.361 -2.179 3.135 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -6.362 -2.522 1.737 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -3.983 -2.574 1.121 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -4.781 -1.255 0.288 1.00 0.00 H new ATOM 0 HE ARG A 28 -3.676 -0.514 2.958 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -2.469 -1.280 -0.301 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -1.457 0.164 -0.416 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -2.724 1.599 2.639 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -1.607 1.838 1.291 1.00 0.00 H new ATOM 402 N GLU A 29 -9.380 0.332 1.989 1.00 0.00 N ATOM 403 CA GLU A 29 -10.553 0.788 2.707 1.00 0.00 C ATOM 404 C GLU A 29 -10.308 1.460 4.053 1.00 0.00 C ATOM 405 O GLU A 29 -11.110 2.263 4.519 1.00 0.00 O ATOM 406 CB GLU A 29 -11.511 -0.404 2.875 1.00 0.00 C ATOM 407 CG GLU A 29 -12.142 -0.810 1.529 1.00 0.00 C ATOM 408 CD GLU A 29 -13.282 -1.795 1.710 1.00 0.00 C ATOM 409 OE1 GLU A 29 -13.482 -2.499 2.681 1.00 0.00 O ATOM 410 OE2 GLU A 29 -14.121 -1.807 0.622 1.00 0.00 O ATOM 0 H GLU A 29 -9.465 -0.646 1.712 1.00 0.00 H new ATOM 0 HA GLU A 29 -10.980 1.584 2.097 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -10.970 -1.252 3.296 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -12.297 -0.144 3.584 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -12.509 0.080 1.018 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -11.378 -1.253 0.889 1.00 0.00 H new ATOM 418 N SER A 30 -9.185 1.140 4.693 1.00 0.00 N ATOM 419 CA SER A 30 -8.889 1.479 6.069 1.00 0.00 C ATOM 420 C SER A 30 -7.411 1.356 6.303 1.00 0.00 C ATOM 421 O SER A 30 -6.662 0.867 5.450 1.00 0.00 O ATOM 422 CB SER A 30 -9.571 0.510 7.100 1.00 0.00 C ATOM 423 OG SER A 30 -10.992 0.615 7.061 1.00 0.00 O ATOM 0 H SER A 30 -8.433 0.618 4.244 1.00 0.00 H new ATOM 0 HA SER A 30 -9.264 2.491 6.219 1.00 0.00 H new ATOM 0 HB2 SER A 30 -9.276 -0.517 6.885 1.00 0.00 H new ATOM 0 HB3 SER A 30 -9.216 0.740 8.105 1.00 0.00 H new ATOM 0 HG SER A 30 -11.384 -0.003 7.713 1.00 0.00 H new ATOM 429 N CYS A 31 -6.929 1.718 7.502 1.00 0.00 N ATOM 430 CA CYS A 31 -5.537 1.612 7.895 1.00 0.00 C ATOM 431 C CYS A 31 -5.092 0.192 8.223 1.00 0.00 C ATOM 432 O CYS A 31 -4.936 -0.233 9.365 1.00 0.00 O ATOM 433 CB CYS A 31 -5.223 2.553 9.089 1.00 0.00 C ATOM 434 SG CYS A 31 -5.451 4.305 8.644 1.00 0.00 S ATOM 0 H CYS A 31 -7.523 2.102 8.237 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.966 1.922 7.020 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.871 2.304 9.929 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -4.197 2.392 9.419 1.00 0.00 H new ATOM 439 N HIS A 32 -4.851 -0.607 7.177 1.00 0.00 N ATOM 440 CA HIS A 32 -3.991 -1.762 7.227 1.00 0.00 C ATOM 441 C HIS A 32 -3.037 -1.684 6.076 1.00 0.00 C ATOM 442 O HIS A 32 -3.126 -2.404 5.085 1.00 0.00 O ATOM 443 CB HIS A 32 -4.750 -3.083 7.196 1.00 0.00 C ATOM 444 CG HIS A 32 -5.509 -3.268 8.464 1.00 0.00 C ATOM 445 ND1 HIS A 32 -6.806 -3.675 8.458 1.00 0.00 N ATOM 446 CD2 HIS A 32 -5.139 -3.111 9.754 1.00 0.00 C ATOM 447 CE1 HIS A 32 -7.218 -3.760 9.703 1.00 0.00 C ATOM 448 NE2 HIS A 32 -6.226 -3.425 10.512 1.00 0.00 N ATOM 0 H HIS A 32 -5.265 -0.452 6.258 1.00 0.00 H new ATOM 0 HA HIS A 32 -3.462 -1.747 8.180 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -5.435 -3.098 6.348 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -4.052 -3.909 7.057 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -4.170 -2.798 10.114 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -8.208 -4.056 10.016 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -6.268 -3.405 11.531 1.00 0.00 H new ATOM 457 N SER A 33 -2.087 -0.765 6.219 1.00 0.00 N ATOM 458 CA SER A 33 -0.985 -0.558 5.313 1.00 0.00 C ATOM 459 C SER A 33 0.299 -1.005 5.984 1.00 0.00 C ATOM 460 O SER A 33 0.281 -1.633 7.034 1.00 0.00 O ATOM 461 CB SER A 33 -0.929 0.939 4.869 1.00 0.00 C ATOM 462 OG SER A 33 -0.424 1.823 5.876 1.00 0.00 O ATOM 0 H SER A 33 -2.073 -0.120 7.009 1.00 0.00 H new ATOM 0 HA SER A 33 -1.121 -1.154 4.411 1.00 0.00 H new ATOM 0 HB2 SER A 33 -0.304 1.021 3.980 1.00 0.00 H new ATOM 0 HB3 SER A 33 -1.931 1.262 4.585 1.00 0.00 H new ATOM 0 HG SER A 33 -0.415 2.740 5.531 1.00 0.00 H new ATOM 468 N ALA A 34 1.470 -0.689 5.408 1.00 0.00 N ATOM 469 CA ALA A 34 2.745 -1.009 5.995 1.00 0.00 C ATOM 470 C ALA A 34 3.631 0.219 5.966 1.00 0.00 C ATOM 471 O ALA A 34 4.747 0.219 5.446 1.00 0.00 O ATOM 472 CB ALA A 34 3.360 -2.188 5.215 1.00 0.00 C ATOM 0 H ALA A 34 1.540 -0.201 4.515 1.00 0.00 H new ATOM 0 HA ALA A 34 2.635 -1.309 7.037 1.00 0.00 H new ATOM 0 HB1 ALA A 34 4.328 -2.444 5.646 1.00 0.00 H new ATOM 0 HB2 ALA A 34 2.696 -3.050 5.275 1.00 0.00 H new ATOM 0 HB3 ALA A 34 3.492 -1.904 4.171 1.00 0.00 H new ATOM 478 N CYS A 35 3.081 1.321 6.486 1.00 0.00 N ATOM 479 CA CYS A 35 3.713 2.612 6.576 1.00 0.00 C ATOM 480 C CYS A 35 3.534 3.187 7.963 1.00 0.00 C ATOM 481 O CYS A 35 2.615 2.811 8.680 1.00 0.00 O ATOM 482 CB CYS A 35 3.028 3.593 5.600 1.00 0.00 C ATOM 483 SG CYS A 35 3.524 3.276 3.888 1.00 0.00 S ATOM 0 H CYS A 35 2.136 1.321 6.870 1.00 0.00 H new ATOM 0 HA CYS A 35 4.770 2.486 6.341 1.00 0.00 H new ATOM 0 HB2 CYS A 35 1.946 3.501 5.690 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.285 4.617 5.871 1.00 0.00 H new ATOM 488 N ASP A 36 4.349 4.187 8.350 1.00 0.00 N ATOM 489 CA ASP A 36 4.140 4.972 9.549 1.00 0.00 C ATOM 490 C ASP A 36 2.868 5.811 9.456 1.00 0.00 C ATOM 491 O ASP A 36 1.960 5.668 10.268 1.00 0.00 O ATOM 492 CB ASP A 36 5.399 5.810 9.902 1.00 0.00 C ATOM 493 CG ASP A 36 5.275 6.419 11.290 1.00 0.00 C ATOM 494 OD1 ASP A 36 4.445 6.123 12.127 1.00 0.00 O ATOM 495 OD2 ASP A 36 6.203 7.392 11.532 1.00 0.00 O ATOM 0 H ASP A 36 5.177 4.464 7.822 1.00 0.00 H new ATOM 0 HA ASP A 36 3.987 4.284 10.381 1.00 0.00 H new ATOM 0 HB2 ASP A 36 6.286 5.178 9.856 1.00 0.00 H new ATOM 0 HB3 ASP A 36 5.533 6.601 9.164 1.00 0.00 H new ATOM 501 N LYS A 37 2.765 6.688 8.439 1.00 0.00 N ATOM 502 CA LYS A 37 1.605 7.524 8.239 1.00 0.00 C ATOM 503 C LYS A 37 0.582 6.897 7.309 1.00 0.00 C ATOM 504 O LYS A 37 0.789 6.748 6.096 1.00 0.00 O ATOM 505 CB LYS A 37 2.038 8.907 7.732 1.00 0.00 C ATOM 506 CG LYS A 37 1.064 10.051 8.043 1.00 0.00 C ATOM 507 CD LYS A 37 1.105 10.443 9.535 1.00 0.00 C ATOM 508 CE LYS A 37 0.570 11.844 9.840 1.00 0.00 C ATOM 509 NZ LYS A 37 -0.868 11.957 9.520 1.00 0.00 N ATOM 0 H LYS A 37 3.496 6.824 7.740 1.00 0.00 H new ATOM 0 HA LYS A 37 1.111 7.634 9.204 1.00 0.00 H new ATOM 0 HB2 LYS A 37 3.008 9.149 8.167 1.00 0.00 H new ATOM 0 HB3 LYS A 37 2.177 8.853 6.652 1.00 0.00 H new ATOM 0 HG2 LYS A 37 1.313 10.918 7.432 1.00 0.00 H new ATOM 0 HG3 LYS A 37 0.052 9.751 7.773 1.00 0.00 H new ATOM 0 HD2 LYS A 37 0.527 9.715 10.104 1.00 0.00 H new ATOM 0 HD3 LYS A 37 2.135 10.377 9.886 1.00 0.00 H new ATOM 0 HE2 LYS A 37 0.728 12.073 10.894 1.00 0.00 H new ATOM 0 HE3 LYS A 37 1.131 12.582 9.266 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -1.198 12.919 9.739 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -1.015 11.762 8.509 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -1.405 11.270 10.087 1.00 0.00 H new ATOM 523 N CYS A 38 -0.565 6.500 7.877 1.00 0.00 N ATOM 524 CA CYS A 38 -1.795 6.245 7.184 1.00 0.00 C ATOM 525 C CYS A 38 -2.549 7.546 7.051 1.00 0.00 C ATOM 526 O CYS A 38 -2.939 8.142 8.048 1.00 0.00 O ATOM 527 CB CYS A 38 -2.621 5.238 8.011 1.00 0.00 C ATOM 528 SG CYS A 38 -4.106 4.645 7.141 1.00 0.00 S ATOM 0 H CYS A 38 -0.644 6.346 8.882 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.606 5.833 6.193 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.992 4.385 8.266 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -2.920 5.706 8.949 1.00 0.00 H new ATOM 533 N VAL A 39 -2.747 8.057 5.833 1.00 0.00 N ATOM 534 CA VAL A 39 -3.585 9.205 5.607 1.00 0.00 C ATOM 535 C VAL A 39 -4.789 8.711 4.855 1.00 0.00 C ATOM 536 O VAL A 39 -4.677 7.700 4.157 1.00 0.00 O ATOM 537 CB VAL A 39 -2.755 10.217 4.840 1.00 0.00 C ATOM 538 CG1 VAL A 39 -3.253 10.524 3.429 1.00 0.00 C ATOM 539 CG2 VAL A 39 -2.690 11.532 5.606 1.00 0.00 C ATOM 0 H VAL A 39 -2.325 7.677 4.986 1.00 0.00 H new ATOM 0 HA VAL A 39 -3.936 9.696 6.515 1.00 0.00 H new ATOM 0 HB VAL A 39 -1.776 9.749 4.740 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -2.595 11.257 2.962 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -3.255 9.609 2.837 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -4.265 10.925 3.480 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -2.092 12.250 5.046 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -3.698 11.925 5.740 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -2.234 11.363 6.581 1.00 0.00 H new ATOM 549 N CYS A 40 -5.957 9.355 4.901 1.00 0.00 N ATOM 550 CA CYS A 40 -7.113 8.792 4.250 1.00 0.00 C ATOM 551 C CYS A 40 -8.011 9.883 3.745 1.00 0.00 C ATOM 552 O CYS A 40 -8.450 10.772 4.475 1.00 0.00 O ATOM 553 CB CYS A 40 -7.985 7.945 5.202 1.00 0.00 C ATOM 554 SG CYS A 40 -7.178 6.522 6.002 1.00 0.00 S ATOM 0 H CYS A 40 -6.114 10.245 5.374 1.00 0.00 H new ATOM 0 HA CYS A 40 -6.717 8.168 3.448 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -8.371 8.600 5.983 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -8.844 7.578 4.640 1.00 0.00 H new ATOM 559 N ALA A 41 -8.312 9.824 2.438 1.00 0.00 N ATOM 560 CA ALA A 41 -9.356 10.620 1.843 1.00 0.00 C ATOM 561 C ALA A 41 -10.714 10.207 2.350 1.00 0.00 C ATOM 562 O ALA A 41 -11.050 9.025 2.405 1.00 0.00 O ATOM 563 CB ALA A 41 -9.320 10.614 0.317 1.00 0.00 C ATOM 0 H ALA A 41 -7.828 9.217 1.777 1.00 0.00 H new ATOM 0 HA ALA A 41 -9.166 11.648 2.153 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -10.131 11.231 -0.069 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -8.366 11.013 -0.026 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -9.437 9.593 -0.046 1.00 0.00 H new ATOM 569 N TYR A 42 -11.512 11.208 2.721 1.00 0.00 N ATOM 570 CA TYR A 42 -12.734 11.092 3.486 1.00 0.00 C ATOM 571 C TYR A 42 -13.962 10.745 2.676 1.00 0.00 C ATOM 572 O TYR A 42 -15.082 10.641 3.181 1.00 0.00 O ATOM 573 CB TYR A 42 -12.927 12.411 4.273 1.00 0.00 C ATOM 574 CG TYR A 42 -12.694 13.623 3.398 1.00 0.00 C ATOM 575 CD1 TYR A 42 -13.687 14.051 2.502 1.00 0.00 C ATOM 576 CD2 TYR A 42 -11.454 14.292 3.397 1.00 0.00 C ATOM 577 CE1 TYR A 42 -13.455 15.131 1.643 1.00 0.00 C ATOM 578 CE2 TYR A 42 -11.220 15.370 2.533 1.00 0.00 C ATOM 579 CZ TYR A 42 -12.229 15.796 1.667 1.00 0.00 C ATOM 580 OH TYR A 42 -12.019 16.903 0.837 1.00 0.00 O ATOM 0 H TYR A 42 -11.302 12.176 2.476 1.00 0.00 H new ATOM 0 HA TYR A 42 -12.622 10.242 4.159 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -13.937 12.446 4.682 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -12.239 12.435 5.118 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -14.639 13.542 2.476 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -10.674 13.970 4.071 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -14.228 15.451 0.959 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -10.263 15.870 2.537 1.00 0.00 H new ATOM 0 HH TYR A 42 -11.113 17.250 0.977 1.00 0.00 H new ATOM 590 N SER A 43 -13.742 10.567 1.378 1.00 0.00 N ATOM 591 CA SER A 43 -14.663 10.124 0.359 1.00 0.00 C ATOM 592 C SER A 43 -15.257 8.763 0.596 1.00 0.00 C ATOM 593 O SER A 43 -14.781 7.966 1.392 1.00 0.00 O ATOM 594 CB SER A 43 -14.002 10.054 -1.030 1.00 0.00 C ATOM 595 OG SER A 43 -13.335 11.279 -1.304 1.00 0.00 O ATOM 0 H SER A 43 -12.820 10.750 0.983 1.00 0.00 H new ATOM 0 HA SER A 43 -15.450 10.877 0.404 1.00 0.00 H new ATOM 0 HB2 SER A 43 -13.293 9.227 -1.065 1.00 0.00 H new ATOM 0 HB3 SER A 43 -14.756 9.860 -1.793 1.00 0.00 H new ATOM 0 HG SER A 43 -12.914 11.232 -2.188 1.00 0.00 H new ATOM 601 N ASN A 44 -16.345 8.462 -0.119 1.00 0.00 N ATOM 602 CA ASN A 44 -16.914 7.151 -0.230 1.00 0.00 C ATOM 603 C ASN A 44 -16.362 6.340 -1.412 1.00 0.00 C ATOM 604 O ASN A 44 -16.392 6.840 -2.536 1.00 0.00 O ATOM 605 CB ASN A 44 -18.452 7.277 -0.272 1.00 0.00 C ATOM 606 CG ASN A 44 -18.960 8.050 -1.482 1.00 0.00 C ATOM 607 OD1 ASN A 44 -18.839 9.282 -1.512 1.00 0.00 O ATOM 608 ND2 ASN A 44 -19.510 7.378 -2.512 1.00 0.00 N ATOM 0 H ASN A 44 -16.860 9.164 -0.650 1.00 0.00 H new ATOM 0 HA ASN A 44 -16.620 6.578 0.650 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -18.891 6.279 -0.276 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -18.794 7.772 0.637 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -19.835 7.884 -3.336 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -19.601 6.363 -2.468 1.00 0.00 H new ATOM 615 N PRO A 45 -15.872 5.121 -1.249 1.00 0.00 N ATOM 616 CA PRO A 45 -15.331 4.585 -0.012 1.00 0.00 C ATOM 617 C PRO A 45 -13.988 5.241 0.318 1.00 0.00 C ATOM 618 O PRO A 45 -13.400 5.846 -0.587 1.00 0.00 O ATOM 619 CB PRO A 45 -15.171 3.099 -0.346 1.00 0.00 C ATOM 620 CG PRO A 45 -14.789 3.090 -1.829 1.00 0.00 C ATOM 621 CD PRO A 45 -15.591 4.260 -2.400 1.00 0.00 C ATOM 0 HA PRO A 45 -15.956 4.762 0.863 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -14.400 2.633 0.267 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -16.095 2.549 -0.169 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -13.717 3.229 -1.970 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -15.054 2.147 -2.308 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -15.024 4.793 -3.163 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -16.512 3.916 -2.870 1.00 0.00 H new ATOM 629 N PRO A 46 -13.495 5.195 1.555 1.00 0.00 N ATOM 630 CA PRO A 46 -12.318 5.960 1.933 1.00 0.00 C ATOM 631 C PRO A 46 -11.066 5.420 1.296 1.00 0.00 C ATOM 632 O PRO A 46 -10.990 4.243 0.941 1.00 0.00 O ATOM 633 CB PRO A 46 -12.282 5.912 3.462 1.00 0.00 C ATOM 634 CG PRO A 46 -13.229 4.777 3.839 1.00 0.00 C ATOM 635 CD PRO A 46 -14.261 4.778 2.723 1.00 0.00 C ATOM 0 HA PRO A 46 -12.369 6.989 1.578 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -11.273 5.723 3.828 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -12.606 6.858 3.895 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -12.706 3.823 3.899 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -13.691 4.948 4.811 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -14.702 3.791 2.583 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -15.080 5.466 2.933 1.00 0.00 H new ATOM 643 N GLN A 47 -10.079 6.297 1.072 1.00 0.00 N ATOM 644 CA GLN A 47 -8.910 5.962 0.290 1.00 0.00 C ATOM 645 C GLN A 47 -7.701 6.133 1.163 1.00 0.00 C ATOM 646 O GLN A 47 -7.056 7.182 1.207 1.00 0.00 O ATOM 647 CB GLN A 47 -8.844 6.792 -1.012 1.00 0.00 C ATOM 648 CG GLN A 47 -10.141 6.777 -1.864 1.00 0.00 C ATOM 649 CD GLN A 47 -10.331 5.490 -2.677 1.00 0.00 C ATOM 650 OE1 GLN A 47 -10.124 5.495 -3.894 1.00 0.00 O ATOM 651 NE2 GLN A 47 -10.717 4.381 -2.018 1.00 0.00 N ATOM 0 H GLN A 47 -10.080 7.252 1.431 1.00 0.00 H new ATOM 0 HA GLN A 47 -8.957 4.924 -0.039 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -8.607 7.825 -0.756 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -8.022 6.419 -1.622 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -10.999 6.910 -1.205 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -10.127 7.628 -2.545 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -10.878 4.416 -1.011 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -10.848 3.506 -2.525 1.00 0.00 H new ATOM 660 N CYS A 48 -7.419 5.090 1.954 1.00 0.00 N ATOM 661 CA CYS A 48 -6.332 5.072 2.906 1.00 0.00 C ATOM 662 C CYS A 48 -4.995 4.767 2.274 1.00 0.00 C ATOM 663 O CYS A 48 -4.722 3.660 1.806 1.00 0.00 O ATOM 664 CB CYS A 48 -6.611 4.191 4.137 1.00 0.00 C ATOM 665 SG CYS A 48 -7.972 4.865 5.138 1.00 0.00 S ATOM 0 H CYS A 48 -7.958 4.224 1.940 1.00 0.00 H new ATOM 0 HA CYS A 48 -6.268 6.094 3.279 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -6.860 3.180 3.814 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -5.710 4.118 4.746 1.00 0.00 H new ATOM 670 N GLN A 49 -4.117 5.774 2.259 1.00 0.00 N ATOM 671 CA GLN A 49 -2.866 5.822 1.570 1.00 0.00 C ATOM 672 C GLN A 49 -1.710 5.593 2.509 1.00 0.00 C ATOM 673 O GLN A 49 -1.682 6.015 3.668 1.00 0.00 O ATOM 674 CB GLN A 49 -2.678 7.210 0.931 1.00 0.00 C ATOM 675 CG GLN A 49 -3.604 7.479 -0.269 1.00 0.00 C ATOM 676 CD GLN A 49 -3.451 8.912 -0.774 1.00 0.00 C ATOM 677 OE1 GLN A 49 -2.876 9.162 -1.831 1.00 0.00 O ATOM 678 NE2 GLN A 49 -3.950 9.880 0.019 1.00 0.00 N ATOM 0 H GLN A 49 -4.296 6.635 2.776 1.00 0.00 H new ATOM 0 HA GLN A 49 -2.881 5.037 0.814 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -2.852 7.974 1.689 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -1.642 7.312 0.607 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -3.373 6.781 -1.073 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -4.640 7.301 0.020 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -4.421 9.634 0.889 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -3.857 10.859 -0.251 1.00 0.00 H new ATOM 687 N CYS A 50 -0.692 4.905 1.983 1.00 0.00 N ATOM 688 CA CYS A 50 0.539 4.570 2.670 1.00 0.00 C ATOM 689 C CYS A 50 1.564 5.662 2.394 1.00 0.00 C ATOM 690 O CYS A 50 2.413 5.543 1.520 1.00 0.00 O ATOM 691 CB CYS A 50 1.020 3.197 2.116 1.00 0.00 C ATOM 692 SG CYS A 50 2.071 2.128 3.153 1.00 0.00 S ATOM 0 H CYS A 50 -0.714 4.556 1.025 1.00 0.00 H new ATOM 0 HA CYS A 50 0.398 4.499 3.748 1.00 0.00 H new ATOM 0 HB2 CYS A 50 0.132 2.623 1.850 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.563 3.390 1.191 1.00 0.00 H new ATOM 697 N TYR A 51 1.425 6.799 3.105 1.00 0.00 N ATOM 698 CA TYR A 51 2.249 7.994 2.965 1.00 0.00 C ATOM 699 C TYR A 51 3.744 7.787 3.009 1.00 0.00 C ATOM 700 O TYR A 51 4.509 8.362 2.242 1.00 0.00 O ATOM 701 CB TYR A 51 1.815 9.129 3.942 1.00 0.00 C ATOM 702 CG TYR A 51 1.187 10.248 3.162 1.00 0.00 C ATOM 703 CD1 TYR A 51 0.065 9.966 2.365 1.00 0.00 C ATOM 704 CD2 TYR A 51 1.752 11.533 3.100 1.00 0.00 C ATOM 705 CE1 TYR A 51 -0.368 10.887 1.404 1.00 0.00 C ATOM 706 CE2 TYR A 51 1.266 12.477 2.189 1.00 0.00 C ATOM 707 CZ TYR A 51 0.248 12.134 1.299 1.00 0.00 C ATOM 708 OH TYR A 51 -0.088 12.997 0.242 1.00 0.00 O ATOM 0 H TYR A 51 0.704 6.904 3.818 1.00 0.00 H new ATOM 0 HA TYR A 51 2.049 8.306 1.940 1.00 0.00 H new ATOM 0 HB2 TYR A 51 1.108 8.741 4.676 1.00 0.00 H new ATOM 0 HB3 TYR A 51 2.679 9.497 4.495 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -0.466 9.034 2.494 1.00 0.00 H new ATOM 0 HD2 TYR A 51 2.566 11.794 3.760 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -1.182 10.631 0.742 1.00 0.00 H new ATOM 0 HE2 TYR A 51 1.680 13.474 2.175 1.00 0.00 H new ATOM 0 HH TYR A 51 0.224 12.614 -0.605 1.00 0.00 H new ATOM 718 N ASP A 52 4.190 6.962 3.966 1.00 0.00 N ATOM 719 CA ASP A 52 5.597 6.782 4.264 1.00 0.00 C ATOM 720 C ASP A 52 6.288 5.794 3.329 1.00 0.00 C ATOM 721 O ASP A 52 5.678 5.020 2.601 1.00 0.00 O ATOM 722 CB ASP A 52 5.800 6.392 5.763 1.00 0.00 C ATOM 723 CG ASP A 52 7.173 6.826 6.255 1.00 0.00 C ATOM 724 OD1 ASP A 52 8.110 6.097 6.503 1.00 0.00 O ATOM 725 OD2 ASP A 52 7.264 8.179 6.352 1.00 0.00 O ATOM 0 H ASP A 52 3.572 6.402 4.553 1.00 0.00 H new ATOM 0 HA ASP A 52 6.079 7.744 4.088 1.00 0.00 H new ATOM 0 HB2 ASP A 52 5.026 6.859 6.373 1.00 0.00 H new ATOM 0 HB3 ASP A 52 5.691 5.314 5.881 1.00 0.00 H new ATOM 731 N THR A 53 7.624 5.800 3.333 1.00 0.00 N ATOM 732 CA THR A 53 8.432 4.886 2.544 1.00 0.00 C ATOM 733 C THR A 53 8.553 3.506 3.145 1.00 0.00 C ATOM 734 O THR A 53 8.347 3.279 4.335 1.00 0.00 O ATOM 735 CB THR A 53 9.821 5.430 2.223 1.00 0.00 C ATOM 736 OG1 THR A 53 10.527 5.858 3.382 1.00 0.00 O ATOM 737 CG2 THR A 53 9.643 6.649 1.311 1.00 0.00 C ATOM 0 H THR A 53 8.175 6.450 3.893 1.00 0.00 H new ATOM 0 HA THR A 53 7.877 4.794 1.610 1.00 0.00 H new ATOM 0 HB THR A 53 10.395 4.629 1.757 1.00 0.00 H new ATOM 0 HG1 THR A 53 11.125 6.598 3.146 1.00 0.00 H new ATOM 0 HG21 THR A 53 10.620 7.063 1.062 1.00 0.00 H new ATOM 0 HG22 THR A 53 9.133 6.348 0.396 1.00 0.00 H new ATOM 0 HG23 THR A 53 9.049 7.405 1.825 1.00 0.00 H new ATOM 745 N HIS A 54 8.875 2.496 2.322 1.00 0.00 N ATOM 746 CA HIS A 54 9.172 1.182 2.821 1.00 0.00 C ATOM 747 C HIS A 54 10.224 0.588 1.922 1.00 0.00 C ATOM 748 O HIS A 54 10.384 0.999 0.783 1.00 0.00 O ATOM 749 CB HIS A 54 7.909 0.286 2.861 1.00 0.00 C ATOM 750 CG HIS A 54 7.745 -0.575 4.078 1.00 0.00 C ATOM 751 ND1 HIS A 54 7.195 -1.813 3.935 1.00 0.00 N ATOM 752 CD2 HIS A 54 7.901 -0.359 5.407 1.00 0.00 C ATOM 753 CE1 HIS A 54 7.039 -2.347 5.131 1.00 0.00 C ATOM 754 NE2 HIS A 54 7.464 -1.491 6.042 1.00 0.00 N ATOM 0 H HIS A 54 8.931 2.584 1.307 1.00 0.00 H new ATOM 0 HA HIS A 54 9.533 1.247 3.847 1.00 0.00 H new ATOM 0 HB2 HIS A 54 7.032 0.927 2.774 1.00 0.00 H new ATOM 0 HB3 HIS A 54 7.920 -0.360 1.983 1.00 0.00 H new ATOM 0 HD2 HIS A 54 8.293 0.532 5.874 1.00 0.00 H new ATOM 0 HE1 HIS A 54 6.630 -3.326 5.332 1.00 0.00 H new ATOM 0 HE2 HIS A 54 7.466 -1.647 7.050 1.00 0.00 H new ATOM 763 N LYS A 55 10.954 -0.412 2.404 1.00 0.00 N ATOM 764 CA LYS A 55 11.889 -1.190 1.615 1.00 0.00 C ATOM 765 C LYS A 55 11.346 -2.574 1.308 1.00 0.00 C ATOM 766 O LYS A 55 12.081 -3.524 1.050 1.00 0.00 O ATOM 767 CB LYS A 55 13.226 -1.334 2.374 1.00 0.00 C ATOM 768 CG LYS A 55 13.168 -2.104 3.701 1.00 0.00 C ATOM 769 CD LYS A 55 14.557 -2.325 4.315 1.00 0.00 C ATOM 770 CE LYS A 55 14.487 -2.822 5.765 1.00 0.00 C ATOM 771 NZ LYS A 55 13.743 -4.102 5.860 1.00 0.00 N ATOM 0 H LYS A 55 10.907 -0.708 3.379 1.00 0.00 H new ATOM 0 HA LYS A 55 12.043 -0.661 0.674 1.00 0.00 H new ATOM 0 HB2 LYS A 55 13.941 -1.832 1.719 1.00 0.00 H new ATOM 0 HB3 LYS A 55 13.617 -0.336 2.573 1.00 0.00 H new ATOM 0 HG2 LYS A 55 12.545 -1.556 4.408 1.00 0.00 H new ATOM 0 HG3 LYS A 55 12.690 -3.069 3.536 1.00 0.00 H new ATOM 0 HD2 LYS A 55 15.106 -3.049 3.713 1.00 0.00 H new ATOM 0 HD3 LYS A 55 15.118 -1.391 4.281 1.00 0.00 H new ATOM 0 HE2 LYS A 55 15.496 -2.955 6.155 1.00 0.00 H new ATOM 0 HE3 LYS A 55 14.002 -2.070 6.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 13.813 -4.473 6.829 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 12.743 -3.941 5.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 14.150 -4.790 5.195 1.00 0.00 H new ATOM 785 N PHE A 56 10.020 -2.734 1.362 1.00 0.00 N ATOM 786 CA PHE A 56 9.395 -4.041 1.355 1.00 0.00 C ATOM 787 C PHE A 56 8.034 -3.926 0.698 1.00 0.00 C ATOM 788 O PHE A 56 7.321 -2.933 0.881 1.00 0.00 O ATOM 789 CB PHE A 56 9.292 -4.585 2.807 1.00 0.00 C ATOM 790 CG PHE A 56 8.974 -6.046 2.848 1.00 0.00 C ATOM 791 CD1 PHE A 56 10.009 -6.985 2.770 1.00 0.00 C ATOM 792 CD2 PHE A 56 7.650 -6.496 2.975 1.00 0.00 C ATOM 793 CE1 PHE A 56 9.734 -8.353 2.830 1.00 0.00 C ATOM 794 CE2 PHE A 56 7.365 -7.863 3.038 1.00 0.00 C ATOM 795 CZ PHE A 56 8.411 -8.796 2.968 1.00 0.00 C ATOM 0 H PHE A 56 9.360 -1.958 1.411 1.00 0.00 H new ATOM 0 HA PHE A 56 9.996 -4.749 0.785 1.00 0.00 H new ATOM 0 HB2 PHE A 56 10.233 -4.406 3.327 1.00 0.00 H new ATOM 0 HB3 PHE A 56 8.521 -4.033 3.345 1.00 0.00 H new ATOM 0 HD1 PHE A 56 11.030 -6.649 2.662 1.00 0.00 H new ATOM 0 HD2 PHE A 56 6.844 -5.779 3.024 1.00 0.00 H new ATOM 0 HE1 PHE A 56 10.540 -9.069 2.770 1.00 0.00 H new ATOM 0 HE2 PHE A 56 6.344 -8.200 3.140 1.00 0.00 H new ATOM 0 HZ PHE A 56 8.197 -9.853 3.020 1.00 0.00 H new ATOM 805 N CYS A 57 7.666 -4.936 -0.103 1.00 0.00 N ATOM 806 CA CYS A 57 6.452 -4.999 -0.881 1.00 0.00 C ATOM 807 C CYS A 57 5.593 -6.144 -0.399 1.00 0.00 C ATOM 808 O CYS A 57 5.971 -7.317 -0.409 1.00 0.00 O ATOM 809 CB CYS A 57 6.790 -5.167 -2.390 1.00 0.00 C ATOM 810 SG CYS A 57 5.378 -5.354 -3.531 1.00 0.00 S ATOM 0 H CYS A 57 8.247 -5.766 -0.221 1.00 0.00 H new ATOM 0 HA CYS A 57 5.898 -4.069 -0.754 1.00 0.00 H new ATOM 0 HB2 CYS A 57 7.371 -4.301 -2.707 1.00 0.00 H new ATOM 0 HB3 CYS A 57 7.434 -6.040 -2.499 1.00 0.00 H new ATOM 815 N TYR A 58 4.353 -5.833 0.003 1.00 0.00 N ATOM 816 CA TYR A 58 3.378 -6.849 0.343 1.00 0.00 C ATOM 817 C TYR A 58 2.652 -7.336 -0.890 1.00 0.00 C ATOM 818 O TYR A 58 2.435 -6.619 -1.860 1.00 0.00 O ATOM 819 CB TYR A 58 2.303 -6.378 1.350 1.00 0.00 C ATOM 820 CG TYR A 58 2.806 -6.556 2.751 1.00 0.00 C ATOM 821 CD1 TYR A 58 3.820 -5.732 3.271 1.00 0.00 C ATOM 822 CD2 TYR A 58 2.283 -7.576 3.563 1.00 0.00 C ATOM 823 CE1 TYR A 58 4.283 -5.913 4.577 1.00 0.00 C ATOM 824 CE2 TYR A 58 2.742 -7.749 4.866 1.00 0.00 C ATOM 825 CZ TYR A 58 3.733 -6.910 5.384 1.00 0.00 C ATOM 826 OH TYR A 58 4.128 -7.043 6.726 1.00 0.00 O ATOM 0 H TYR A 58 4.011 -4.877 0.097 1.00 0.00 H new ATOM 0 HA TYR A 58 3.962 -7.644 0.807 1.00 0.00 H new ATOM 0 HB2 TYR A 58 2.059 -5.331 1.172 1.00 0.00 H new ATOM 0 HB3 TYR A 58 1.385 -6.948 1.209 1.00 0.00 H new ATOM 0 HD1 TYR A 58 4.245 -4.953 2.656 1.00 0.00 H new ATOM 0 HD2 TYR A 58 1.518 -8.232 3.173 1.00 0.00 H new ATOM 0 HE1 TYR A 58 5.068 -5.280 4.963 1.00 0.00 H new ATOM 0 HE2 TYR A 58 2.330 -8.536 5.480 1.00 0.00 H new ATOM 0 HH TYR A 58 3.338 -7.195 7.286 1.00 0.00 H new ATOM 836 N LYS A 59 2.272 -8.615 -0.835 1.00 0.00 N ATOM 837 CA LYS A 59 1.421 -9.301 -1.765 1.00 0.00 C ATOM 838 C LYS A 59 0.108 -8.601 -2.104 1.00 0.00 C ATOM 839 O LYS A 59 -0.432 -7.778 -1.359 1.00 0.00 O ATOM 840 CB LYS A 59 1.227 -10.769 -1.330 1.00 0.00 C ATOM 841 CG LYS A 59 2.564 -11.538 -1.279 1.00 0.00 C ATOM 842 CD LYS A 59 3.081 -11.915 0.121 1.00 0.00 C ATOM 843 CE LYS A 59 2.688 -13.318 0.597 1.00 0.00 C ATOM 844 NZ LYS A 59 1.225 -13.447 0.764 1.00 0.00 N ATOM 0 H LYS A 59 2.582 -9.227 -0.080 1.00 0.00 H new ATOM 0 HA LYS A 59 1.950 -9.281 -2.718 1.00 0.00 H new ATOM 0 HB2 LYS A 59 0.755 -10.797 -0.348 1.00 0.00 H new ATOM 0 HB3 LYS A 59 0.549 -11.266 -2.024 1.00 0.00 H new ATOM 0 HG2 LYS A 59 2.455 -12.453 -1.861 1.00 0.00 H new ATOM 0 HG3 LYS A 59 3.325 -10.934 -1.774 1.00 0.00 H new ATOM 0 HD2 LYS A 59 4.168 -11.837 0.124 1.00 0.00 H new ATOM 0 HD3 LYS A 59 2.707 -11.185 0.839 1.00 0.00 H new ATOM 0 HE2 LYS A 59 3.039 -14.058 -0.122 1.00 0.00 H new ATOM 0 HE3 LYS A 59 3.183 -13.533 1.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 0.996 -14.409 1.087 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 0.894 -12.757 1.468 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 0.754 -13.266 -0.146 1.00 0.00 H new ATOM 858 N ALA A 60 -0.438 -8.914 -3.281 1.00 0.00 N ATOM 859 CA ALA A 60 -1.670 -8.354 -3.744 1.00 0.00 C ATOM 860 C ALA A 60 -2.904 -9.095 -3.272 1.00 0.00 C ATOM 861 O ALA A 60 -2.944 -10.321 -3.173 1.00 0.00 O ATOM 862 CB ALA A 60 -1.659 -8.332 -5.275 1.00 0.00 C ATOM 0 H ALA A 60 -0.016 -9.574 -3.934 1.00 0.00 H new ATOM 0 HA ALA A 60 -1.732 -7.351 -3.322 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -2.594 -7.907 -5.639 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -0.824 -7.725 -5.624 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -1.551 -9.349 -5.653 1.00 0.00 H new ATOM 868 N CYS A 61 -3.960 -8.327 -2.993 1.00 0.00 N ATOM 869 CA CYS A 61 -5.292 -8.798 -2.798 1.00 0.00 C ATOM 870 C CYS A 61 -6.230 -7.668 -3.139 1.00 0.00 C ATOM 871 O CYS A 61 -5.815 -6.514 -3.275 1.00 0.00 O ATOM 872 CB CYS A 61 -5.546 -9.358 -1.367 1.00 0.00 C ATOM 873 SG CYS A 61 -5.801 -8.154 -0.010 1.00 0.00 S ATOM 0 H CYS A 61 -3.883 -7.314 -2.897 1.00 0.00 H new ATOM 0 HA CYS A 61 -5.468 -9.650 -3.455 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -6.423 -10.003 -1.411 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -4.699 -9.989 -1.099 1.00 0.00 H new ATOM 878 N HIS A 62 -7.525 -7.963 -3.268 1.00 0.00 N ATOM 879 CA HIS A 62 -8.547 -6.981 -3.552 1.00 0.00 C ATOM 880 C HIS A 62 -9.139 -6.404 -2.268 1.00 0.00 C ATOM 881 O HIS A 62 -9.024 -6.998 -1.203 1.00 0.00 O ATOM 882 CB HIS A 62 -9.723 -7.621 -4.321 1.00 0.00 C ATOM 883 CG HIS A 62 -9.315 -8.399 -5.527 1.00 0.00 C ATOM 884 ND1 HIS A 62 -8.567 -7.853 -6.524 1.00 0.00 N ATOM 885 CD2 HIS A 62 -9.587 -9.672 -5.883 1.00 0.00 C ATOM 886 CE1 HIS A 62 -8.387 -8.768 -7.458 1.00 0.00 C ATOM 887 NE2 HIS A 62 -8.996 -9.881 -7.093 1.00 0.00 N ATOM 0 H HIS A 62 -7.889 -8.911 -3.174 1.00 0.00 H new ATOM 0 HA HIS A 62 -8.065 -6.200 -4.140 1.00 0.00 H new ATOM 0 HB2 HIS A 62 -10.269 -8.280 -3.645 1.00 0.00 H new ATOM 0 HB3 HIS A 62 -10.413 -6.835 -4.626 1.00 0.00 H new ATOM 0 HD1 HIS A 62 -8.207 -6.899 -6.546 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -10.163 -10.389 -5.317 1.00 0.00 H new ATOM 0 HE1 HIS A 62 -7.831 -8.629 -8.373 1.00 0.00 H new ATOM 896 N ASN A 63 -9.854 -5.263 -2.368 1.00 0.00 N ATOM 897 CA ASN A 63 -10.699 -4.705 -1.338 1.00 0.00 C ATOM 898 C ASN A 63 -11.374 -3.472 -1.903 1.00 0.00 C ATOM 899 O ASN A 63 -12.592 -3.384 -2.025 1.00 0.00 O ATOM 900 CB ASN A 63 -10.018 -4.414 0.036 1.00 0.00 C ATOM 901 CG ASN A 63 -8.897 -3.383 0.048 1.00 0.00 C ATOM 902 OD1 ASN A 63 -9.099 -2.288 0.561 1.00 0.00 O ATOM 903 ND2 ASN A 63 -7.732 -3.674 -0.567 1.00 0.00 N ATOM 0 H ASN A 63 -9.844 -4.694 -3.215 1.00 0.00 H new ATOM 0 HA ASN A 63 -11.423 -5.477 -1.079 1.00 0.00 H new ATOM 0 HB2 ASN A 63 -10.789 -4.084 0.733 1.00 0.00 H new ATOM 0 HB3 ASN A 63 -9.619 -5.352 0.422 1.00 0.00 H new ATOM 0 HD21 ASN A 63 -6.991 -2.974 -0.614 1.00 0.00 H new ATOM 0 HD22 ASN A 63 -7.592 -4.594 -0.985 1.00 0.00 H new ATOM 910 N SER A 64 -10.562 -2.510 -2.349 1.00 0.00 N ATOM 911 CA SER A 64 -10.965 -1.315 -3.085 1.00 0.00 C ATOM 912 C SER A 64 -10.335 -1.379 -4.473 1.00 0.00 C ATOM 913 O SER A 64 -9.692 -0.461 -4.956 1.00 0.00 O ATOM 914 CB SER A 64 -10.515 -0.034 -2.316 1.00 0.00 C ATOM 915 OG SER A 64 -10.949 1.212 -2.875 1.00 0.00 O ATOM 0 H SER A 64 -9.554 -2.548 -2.197 1.00 0.00 H new ATOM 0 HA SER A 64 -12.050 -1.271 -3.182 1.00 0.00 H new ATOM 0 HB2 SER A 64 -10.883 -0.099 -1.292 1.00 0.00 H new ATOM 0 HB3 SER A 64 -9.426 -0.028 -2.264 1.00 0.00 H new ATOM 0 HG SER A 64 -11.862 1.116 -3.218 1.00 0.00 H new ATOM 921 N GLU A 65 -10.436 -2.558 -5.122 1.00 0.00 N ATOM 922 CA GLU A 65 -9.907 -2.812 -6.450 1.00 0.00 C ATOM 923 C GLU A 65 -10.388 -1.888 -7.559 1.00 0.00 C ATOM 924 O GLU A 65 -9.640 -1.097 -8.127 1.00 0.00 O ATOM 925 CB GLU A 65 -9.959 -4.311 -6.841 1.00 0.00 C ATOM 926 CG GLU A 65 -9.129 -4.661 -8.103 1.00 0.00 C ATOM 927 CD GLU A 65 -7.630 -4.420 -7.921 1.00 0.00 C ATOM 928 OE1 GLU A 65 -6.971 -3.565 -8.472 1.00 0.00 O ATOM 929 OE2 GLU A 65 -7.069 -5.286 -7.017 1.00 0.00 O ATOM 0 H GLU A 65 -10.901 -3.369 -4.715 1.00 0.00 H new ATOM 0 HA GLU A 65 -8.856 -2.540 -6.352 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -9.597 -4.907 -6.003 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -10.997 -4.596 -7.011 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -9.294 -5.707 -8.360 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -9.487 -4.066 -8.943 1.00 0.00 H new ATOM 937 N ILE A 66 -11.685 -2.018 -7.902 1.00 0.00 N ATOM 938 CA ILE A 66 -12.342 -1.246 -8.948 1.00 0.00 C ATOM 939 C ILE A 66 -12.729 0.088 -8.345 1.00 0.00 C ATOM 940 O ILE A 66 -12.147 1.123 -8.634 1.00 0.00 O ATOM 941 CB ILE A 66 -13.530 -1.977 -9.585 1.00 0.00 C ATOM 942 CG1 ILE A 66 -13.054 -3.283 -10.259 1.00 0.00 C ATOM 943 CG2 ILE A 66 -14.205 -1.052 -10.619 1.00 0.00 C ATOM 944 CD1 ILE A 66 -14.209 -4.171 -10.734 1.00 0.00 C ATOM 0 H ILE A 66 -12.309 -2.681 -7.442 1.00 0.00 H new ATOM 0 HA ILE A 66 -11.654 -1.097 -9.780 1.00 0.00 H new ATOM 0 HB ILE A 66 -14.253 -2.236 -8.811 1.00 0.00 H new ATOM 0 HG12 ILE A 66 -12.420 -3.035 -11.111 1.00 0.00 H new ATOM 0 HG13 ILE A 66 -12.438 -3.844 -9.556 1.00 0.00 H new ATOM 0 HG21 ILE A 66 -15.050 -1.570 -11.073 1.00 0.00 H new ATOM 0 HG22 ILE A 66 -14.557 -0.148 -10.123 1.00 0.00 H new ATOM 0 HG23 ILE A 66 -13.485 -0.784 -11.392 1.00 0.00 H new ATOM 0 HD11 ILE A 66 -13.808 -5.072 -11.198 1.00 0.00 H new ATOM 0 HD12 ILE A 66 -14.830 -4.447 -9.882 1.00 0.00 H new ATOM 0 HD13 ILE A 66 -14.812 -3.626 -11.460 1.00 0.00 H new ATOM 956 N GLU A 67 -13.591 0.028 -7.315 1.00 0.00 N ATOM 957 CA GLU A 67 -13.678 1.028 -6.279 1.00 0.00 C ATOM 958 C GLU A 67 -13.567 0.234 -4.958 1.00 0.00 C ATOM 959 O GLU A 67 -13.753 -1.019 -5.015 1.00 0.00 O ATOM 960 CB GLU A 67 -15.025 1.780 -6.327 1.00 0.00 C ATOM 961 CG GLU A 67 -15.136 2.691 -7.569 1.00 0.00 C ATOM 962 CD GLU A 67 -16.568 3.135 -7.805 1.00 0.00 C ATOM 963 OE1 GLU A 67 -17.071 4.197 -7.488 1.00 0.00 O ATOM 964 OE2 GLU A 67 -17.321 2.187 -8.467 1.00 0.00 O ATOM 965 OXT GLU A 67 -13.268 0.852 -3.897 1.00 0.00 O ATOM 0 H GLU A 67 -14.252 -0.739 -7.193 1.00 0.00 H new ATOM 0 HA GLU A 67 -12.900 1.784 -6.390 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -15.843 1.059 -6.332 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -15.136 2.382 -5.425 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -14.499 3.566 -7.438 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -14.769 2.158 -8.447 1.00 0.00 H new TER 973 GLU A 67 HETATM 974 CL CL A 68 6.841 -2.315 9.373 1.00 0.00 CL HETATM 975 CL CL A 69 -5.505 11.162 8.508 1.00 0.00 CL HETATM 976 CL CL A 70 -7.687 12.316 -2.808 1.00 0.00 CL HETATM 977 CL CL A 71 -6.552 -5.427 13.284 1.00 0.00 CL HETATM 978 CL CL A 72 1.142 11.297 -2.298 1.00 0.00 CL HETATM 979 CL CL A 73 11.128 0.553 5.990 1.00 0.00 CL HETATM 980 CL CL A 74 -2.102 -13.314 3.527 1.00 0.00 CL HETATM 981 CL CL A 75 9.798 -7.387 -1.141 1.00 0.00 CL HETATM 982 CL CL A 76 13.509 7.183 2.056 1.00 0.00 CL HETATM 983 CL CL A 77 15.361 7.808 -7.778 1.00 0.00 CL HETATM 984 CL CL A 78 -4.937 4.142 14.890 1.00 0.00 CL