USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 290 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 16 TYR OH : rot 180:sc= -1.51 USER MOD Set 1.2: A 21 GLN : amide:sc= -2.34 K(o=-3.8,f=-8.1!) USER MOD Set 2.1: A 13 LYS NZ :NH3+ -147:sc= 1.74 (180deg=-0.67) USER MOD Set 2.2: A 14 TYR OH : rot 165:sc= 0.0544 USER MOD Single : A 1 ASP N :NH3+ -171:sc=-0.00262 (180deg=-0.107) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ -174:sc= -1.69 (180deg=-1.77) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=-0.0059) USER MOD Single : A 25 LYS NZ :NH3+ 153:sc= -2.04 (180deg=-3.64!) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 HIS : no HD1:sc= -0.692 X(o=-0.69,f=-0.26) USER MOD Single : A 30 ASN : amide:sc= -0.186 X(o=-0.19,f=-0.0013) USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.181 USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -11.766 13.387 -4.483 1.00 0.00 N ATOM 2 CA ASP A 1 -11.312 14.520 -5.331 1.00 0.00 C ATOM 3 C ASP A 1 -9.825 14.403 -5.656 1.00 0.00 C ATOM 4 O ASP A 1 -9.397 14.710 -6.768 1.00 0.00 O ATOM 5 CB ASP A 1 -11.592 15.829 -4.587 1.00 0.00 C ATOM 6 CG ASP A 1 -12.725 16.617 -5.213 1.00 0.00 C ATOM 7 OD1 ASP A 1 -12.722 16.781 -6.451 1.00 0.00 O ATOM 8 OD2 ASP A 1 -13.615 17.071 -4.465 1.00 0.00 O ATOM 0 H1 ASP A 1 -12.803 13.407 -4.404 1.00 0.00 H new ATOM 0 H2 ASP A 1 -11.469 12.489 -4.915 1.00 0.00 H new ATOM 0 H3 ASP A 1 -11.345 13.472 -3.536 1.00 0.00 H new ATOM 0 HA ASP A 1 -11.856 14.502 -6.275 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -11.837 15.608 -3.548 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -10.689 16.440 -4.579 1.00 0.00 H new ATOM 15 N ARG A 2 -9.046 13.956 -4.677 1.00 0.00 N ATOM 16 CA ARG A 2 -7.608 13.796 -4.855 1.00 0.00 C ATOM 17 C ARG A 2 -6.965 13.223 -3.598 1.00 0.00 C ATOM 18 O ARG A 2 -6.833 13.909 -2.585 1.00 0.00 O ATOM 19 CB ARG A 2 -6.962 15.137 -5.206 1.00 0.00 C ATOM 20 CG ARG A 2 -5.456 15.058 -5.399 1.00 0.00 C ATOM 21 CD ARG A 2 -4.989 15.969 -6.522 1.00 0.00 C ATOM 22 NE ARG A 2 -3.611 15.687 -6.919 1.00 0.00 N ATOM 23 CZ ARG A 2 -2.544 16.108 -6.245 1.00 0.00 C ATOM 24 NH1 ARG A 2 -2.690 16.833 -5.143 1.00 0.00 N ATOM 25 NH2 ARG A 2 -1.326 15.806 -6.674 1.00 0.00 N ATOM 0 H ARG A 2 -9.387 13.698 -3.751 1.00 0.00 H new ATOM 0 HA ARG A 2 -7.446 13.097 -5.676 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -7.417 15.521 -6.119 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -7.181 15.854 -4.415 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -4.954 15.335 -4.472 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -5.170 14.030 -5.621 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -5.646 15.849 -7.383 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -5.069 17.008 -6.203 1.00 0.00 H new ATOM 0 HE ARG A 2 -3.458 15.135 -7.763 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -3.624 17.070 -4.809 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -1.868 17.153 -4.630 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -1.207 15.251 -7.521 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -0.508 16.129 -6.157 1.00 0.00 H new ATOM 39 N ASP A 3 -6.569 11.960 -3.674 1.00 0.00 N ATOM 40 CA ASP A 3 -5.938 11.285 -2.545 1.00 0.00 C ATOM 41 C ASP A 3 -4.698 10.518 -2.994 1.00 0.00 C ATOM 42 O ASP A 3 -3.571 10.912 -2.697 1.00 0.00 O ATOM 43 CB ASP A 3 -6.930 10.332 -1.874 1.00 0.00 C ATOM 44 CG ASP A 3 -6.878 10.416 -0.362 1.00 0.00 C ATOM 45 OD1 ASP A 3 -7.360 11.425 0.193 1.00 0.00 O ATOM 46 OD2 ASP A 3 -6.359 9.471 0.268 1.00 0.00 O ATOM 0 H ASP A 3 -6.673 11.380 -4.507 1.00 0.00 H new ATOM 0 HA ASP A 3 -5.632 12.043 -1.824 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -7.939 10.564 -2.214 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -6.716 9.310 -2.186 1.00 0.00 H new ATOM 51 N SER A 4 -4.915 9.420 -3.715 1.00 0.00 N ATOM 52 CA SER A 4 -3.815 8.598 -4.207 1.00 0.00 C ATOM 53 C SER A 4 -2.929 8.124 -3.059 1.00 0.00 C ATOM 54 O SER A 4 -2.087 8.872 -2.563 1.00 0.00 O ATOM 55 CB SER A 4 -2.979 9.381 -5.220 1.00 0.00 C ATOM 56 OG SER A 4 -3.448 9.172 -6.540 1.00 0.00 O ATOM 0 H SER A 4 -5.842 9.080 -3.971 1.00 0.00 H new ATOM 0 HA SER A 4 -4.242 7.723 -4.696 1.00 0.00 H new ATOM 0 HB2 SER A 4 -3.016 10.444 -4.982 1.00 0.00 H new ATOM 0 HB3 SER A 4 -1.935 9.074 -5.149 1.00 0.00 H new ATOM 0 HG SER A 4 -2.898 9.685 -7.168 1.00 0.00 H new ATOM 62 N CYS A 5 -3.124 6.878 -2.642 1.00 0.00 N ATOM 63 CA CYS A 5 -2.340 6.305 -1.554 1.00 0.00 C ATOM 64 C CYS A 5 -0.930 5.948 -2.022 1.00 0.00 C ATOM 65 O CYS A 5 -0.013 5.823 -1.213 1.00 0.00 O ATOM 66 CB CYS A 5 -3.035 5.063 -0.994 1.00 0.00 C ATOM 67 SG CYS A 5 -2.420 4.544 0.642 1.00 0.00 S ATOM 0 H CYS A 5 -3.818 6.246 -3.041 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.261 7.054 -0.766 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.105 5.259 -0.923 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.907 4.240 -1.697 1.00 0.00 H new ATOM 72 N VAL A 6 -0.765 5.787 -3.335 1.00 0.00 N ATOM 73 CA VAL A 6 0.534 5.446 -3.908 1.00 0.00 C ATOM 74 C VAL A 6 1.635 6.359 -3.376 1.00 0.00 C ATOM 75 O VAL A 6 2.648 5.890 -2.856 1.00 0.00 O ATOM 76 CB VAL A 6 0.515 5.539 -5.441 1.00 0.00 C ATOM 77 CG1 VAL A 6 1.799 4.971 -6.028 1.00 0.00 C ATOM 78 CG2 VAL A 6 -0.706 4.829 -6.013 1.00 0.00 C ATOM 0 H VAL A 6 -1.514 5.887 -4.020 1.00 0.00 H new ATOM 0 HA VAL A 6 0.742 4.418 -3.612 1.00 0.00 H new ATOM 0 HB VAL A 6 0.451 6.591 -5.718 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.766 5.046 -7.115 1.00 0.00 H new ATOM 0 HG12 VAL A 6 2.652 5.535 -5.651 1.00 0.00 H new ATOM 0 HG13 VAL A 6 1.899 3.925 -5.739 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.697 4.909 -7.100 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.683 3.778 -5.726 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.612 5.292 -5.623 1.00 0.00 H new ATOM 88 N ASP A 7 1.430 7.665 -3.513 1.00 0.00 N ATOM 89 CA ASP A 7 2.405 8.644 -3.048 1.00 0.00 C ATOM 90 C ASP A 7 2.193 8.967 -1.571 1.00 0.00 C ATOM 91 O ASP A 7 3.136 9.319 -0.862 1.00 0.00 O ATOM 92 CB ASP A 7 2.310 9.923 -3.885 1.00 0.00 C ATOM 93 CG ASP A 7 3.648 10.330 -4.470 1.00 0.00 C ATOM 94 OD1 ASP A 7 4.232 9.529 -5.231 1.00 0.00 O ATOM 95 OD2 ASP A 7 4.112 11.449 -4.168 1.00 0.00 O ATOM 0 H ASP A 7 0.598 8.069 -3.942 1.00 0.00 H new ATOM 0 HA ASP A 7 3.400 8.215 -3.165 1.00 0.00 H new ATOM 0 HB2 ASP A 7 1.594 9.773 -4.693 1.00 0.00 H new ATOM 0 HB3 ASP A 7 1.926 10.733 -3.264 1.00 0.00 H new ATOM 100 N LYS A 8 0.951 8.848 -1.115 1.00 0.00 N ATOM 101 CA LYS A 8 0.617 9.130 0.276 1.00 0.00 C ATOM 102 C LYS A 8 1.273 8.119 1.211 1.00 0.00 C ATOM 103 O LYS A 8 2.146 8.470 2.006 1.00 0.00 O ATOM 104 CB LYS A 8 -0.900 9.114 0.472 1.00 0.00 C ATOM 105 CG LYS A 8 -1.367 9.910 1.680 1.00 0.00 C ATOM 106 CD LYS A 8 -2.795 10.399 1.507 1.00 0.00 C ATOM 107 CE LYS A 8 -2.849 11.687 0.700 1.00 0.00 C ATOM 108 NZ LYS A 8 -4.191 11.910 0.094 1.00 0.00 N ATOM 0 H LYS A 8 0.159 8.558 -1.688 1.00 0.00 H new ATOM 0 HA LYS A 8 0.998 10.122 0.520 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.378 9.514 -0.423 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.233 8.082 0.577 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.300 9.290 2.574 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.705 10.763 1.833 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.386 9.631 1.008 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.246 10.562 2.486 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.598 12.529 1.344 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.097 11.653 -0.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -4.157 12.742 -0.529 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.465 11.074 -0.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.890 12.070 0.847 1.00 0.00 H new ATOM 122 N SER A 9 0.846 6.865 1.114 1.00 0.00 N ATOM 123 CA SER A 9 1.392 5.805 1.955 1.00 0.00 C ATOM 124 C SER A 9 2.652 5.209 1.336 1.00 0.00 C ATOM 125 O SER A 9 2.832 5.237 0.118 1.00 0.00 O ATOM 126 CB SER A 9 0.349 4.707 2.171 1.00 0.00 C ATOM 127 OG SER A 9 0.779 3.780 3.152 1.00 0.00 O ATOM 0 H SER A 9 0.124 6.557 0.462 1.00 0.00 H new ATOM 0 HA SER A 9 1.655 6.243 2.918 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.596 5.155 2.479 1.00 0.00 H new ATOM 0 HB3 SER A 9 0.164 4.187 1.231 1.00 0.00 H new ATOM 0 HG SER A 9 0.094 3.090 3.272 1.00 0.00 H new ATOM 133 N ARG A 10 3.522 4.673 2.185 1.00 0.00 N ATOM 134 CA ARG A 10 4.768 4.070 1.729 1.00 0.00 C ATOM 135 C ARG A 10 4.565 2.601 1.368 1.00 0.00 C ATOM 136 O ARG A 10 3.434 2.142 1.204 1.00 0.00 O ATOM 137 CB ARG A 10 5.842 4.201 2.810 1.00 0.00 C ATOM 138 CG ARG A 10 7.213 4.558 2.264 1.00 0.00 C ATOM 139 CD ARG A 10 8.320 4.140 3.220 1.00 0.00 C ATOM 140 NE ARG A 10 8.402 5.023 4.381 1.00 0.00 N ATOM 141 CZ ARG A 10 9.012 4.698 5.518 1.00 0.00 C ATOM 142 NH1 ARG A 10 9.596 3.514 5.650 1.00 0.00 N ATOM 143 NH2 ARG A 10 9.041 5.561 6.524 1.00 0.00 N ATOM 0 H ARG A 10 3.386 4.644 3.196 1.00 0.00 H new ATOM 0 HA ARG A 10 5.095 4.599 0.834 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.535 4.964 3.525 1.00 0.00 H new ATOM 0 HB3 ARG A 10 5.911 3.261 3.357 1.00 0.00 H new ATOM 0 HG2 ARG A 10 7.360 4.071 1.300 1.00 0.00 H new ATOM 0 HG3 ARG A 10 7.268 5.633 2.090 1.00 0.00 H new ATOM 0 HD2 ARG A 10 8.144 3.117 3.554 1.00 0.00 H new ATOM 0 HD3 ARG A 10 9.274 4.144 2.694 1.00 0.00 H new ATOM 0 HE ARG A 10 7.966 5.943 4.316 1.00 0.00 H new ATOM 0 HH11 ARG A 10 9.579 2.848 4.878 1.00 0.00 H new ATOM 0 HH12 ARG A 10 10.062 3.270 6.524 1.00 0.00 H new ATOM 0 HH21 ARG A 10 8.596 6.473 6.426 1.00 0.00 H new ATOM 0 HH22 ARG A 10 9.508 5.312 7.396 1.00 0.00 H new ATOM 157 N CYS A 11 5.668 1.871 1.242 1.00 0.00 N ATOM 158 CA CYS A 11 5.617 0.457 0.899 1.00 0.00 C ATOM 159 C CYS A 11 7.004 -0.172 0.998 1.00 0.00 C ATOM 160 O CYS A 11 7.998 0.523 1.205 1.00 0.00 O ATOM 161 CB CYS A 11 5.061 0.277 -0.516 1.00 0.00 C ATOM 162 SG CYS A 11 4.224 -1.313 -0.793 1.00 0.00 S ATOM 0 H CYS A 11 6.611 2.238 1.373 1.00 0.00 H new ATOM 0 HA CYS A 11 4.958 -0.044 1.607 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.359 1.085 -0.724 1.00 0.00 H new ATOM 0 HB3 CYS A 11 5.879 0.373 -1.230 1.00 0.00 H new ATOM 167 N ALA A 12 7.066 -1.492 0.847 1.00 0.00 N ATOM 168 CA ALA A 12 8.330 -2.212 0.918 1.00 0.00 C ATOM 169 C ALA A 12 8.982 -2.299 -0.459 1.00 0.00 C ATOM 170 O ALA A 12 8.433 -1.809 -1.446 1.00 0.00 O ATOM 171 CB ALA A 12 8.107 -3.604 1.490 1.00 0.00 C ATOM 0 H ALA A 12 6.253 -2.084 0.675 1.00 0.00 H new ATOM 0 HA ALA A 12 9.003 -1.664 1.577 1.00 0.00 H new ATOM 0 HB1 ALA A 12 9.058 -4.134 1.539 1.00 0.00 H new ATOM 0 HB2 ALA A 12 7.685 -3.522 2.492 1.00 0.00 H new ATOM 0 HB3 ALA A 12 7.418 -4.154 0.850 1.00 0.00 H new ATOM 177 N LYS A 13 10.160 -2.917 -0.519 1.00 0.00 N ATOM 178 CA LYS A 13 10.889 -3.059 -1.778 1.00 0.00 C ATOM 179 C LYS A 13 9.970 -3.530 -2.903 1.00 0.00 C ATOM 180 O LYS A 13 10.009 -2.998 -4.012 1.00 0.00 O ATOM 181 CB LYS A 13 12.056 -4.034 -1.606 1.00 0.00 C ATOM 182 CG LYS A 13 12.962 -4.119 -2.823 1.00 0.00 C ATOM 183 CD LYS A 13 14.315 -4.716 -2.468 1.00 0.00 C ATOM 184 CE LYS A 13 15.374 -4.343 -3.492 1.00 0.00 C ATOM 185 NZ LYS A 13 14.985 -4.755 -4.868 1.00 0.00 N ATOM 0 H LYS A 13 10.630 -3.327 0.288 1.00 0.00 H new ATOM 0 HA LYS A 13 11.279 -2.079 -2.052 1.00 0.00 H new ATOM 0 HB2 LYS A 13 12.648 -3.730 -0.743 1.00 0.00 H new ATOM 0 HB3 LYS A 13 11.661 -5.026 -1.388 1.00 0.00 H new ATOM 0 HG2 LYS A 13 12.485 -4.727 -3.592 1.00 0.00 H new ATOM 0 HG3 LYS A 13 13.101 -3.124 -3.245 1.00 0.00 H new ATOM 0 HD2 LYS A 13 14.621 -4.366 -1.482 1.00 0.00 H new ATOM 0 HD3 LYS A 13 14.231 -5.801 -2.409 1.00 0.00 H new ATOM 0 HE2 LYS A 13 15.538 -3.266 -3.468 1.00 0.00 H new ATOM 0 HE3 LYS A 13 16.319 -4.815 -3.225 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 15.836 -5.014 -5.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 14.345 -5.573 -4.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 14.502 -3.966 -5.343 1.00 0.00 H new ATOM 199 N TYR A 14 9.136 -4.523 -2.610 1.00 0.00 N ATOM 200 CA TYR A 14 8.200 -5.053 -3.596 1.00 0.00 C ATOM 201 C TYR A 14 7.458 -6.268 -3.050 1.00 0.00 C ATOM 202 O TYR A 14 7.840 -6.835 -2.026 1.00 0.00 O ATOM 203 CB TYR A 14 8.925 -5.428 -4.894 1.00 0.00 C ATOM 204 CG TYR A 14 10.309 -6.012 -4.694 1.00 0.00 C ATOM 205 CD1 TYR A 14 10.617 -6.765 -3.567 1.00 0.00 C ATOM 206 CD2 TYR A 14 11.307 -5.810 -5.639 1.00 0.00 C ATOM 207 CE1 TYR A 14 11.879 -7.300 -3.389 1.00 0.00 C ATOM 208 CE2 TYR A 14 12.571 -6.342 -5.469 1.00 0.00 C ATOM 209 CZ TYR A 14 12.852 -7.086 -4.342 1.00 0.00 C ATOM 210 OH TYR A 14 14.110 -7.617 -4.170 1.00 0.00 O ATOM 0 H TYR A 14 9.089 -4.977 -1.698 1.00 0.00 H new ATOM 0 HA TYR A 14 7.474 -4.269 -3.813 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.316 -6.148 -5.441 1.00 0.00 H new ATOM 0 HB3 TYR A 14 9.006 -4.539 -5.520 1.00 0.00 H new ATOM 0 HD1 TYR A 14 9.858 -6.935 -2.818 1.00 0.00 H new ATOM 0 HD2 TYR A 14 11.091 -5.227 -6.522 1.00 0.00 H new ATOM 0 HE1 TYR A 14 12.102 -7.883 -2.508 1.00 0.00 H new ATOM 0 HE2 TYR A 14 13.335 -6.176 -6.214 1.00 0.00 H new ATOM 0 HH TYR A 14 14.598 -7.585 -5.019 1.00 0.00 H new ATOM 220 N GLY A 15 6.394 -6.665 -3.740 1.00 0.00 N ATOM 221 CA GLY A 15 5.619 -7.814 -3.308 1.00 0.00 C ATOM 222 C GLY A 15 4.291 -7.425 -2.690 1.00 0.00 C ATOM 223 O GLY A 15 3.564 -6.595 -3.236 1.00 0.00 O ATOM 0 H GLY A 15 6.055 -6.213 -4.589 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.440 -8.468 -4.161 1.00 0.00 H new ATOM 0 HA3 GLY A 15 6.198 -8.386 -2.584 1.00 0.00 H new ATOM 227 N TYR A 16 3.972 -8.031 -1.552 1.00 0.00 N ATOM 228 CA TYR A 16 2.722 -7.749 -0.859 1.00 0.00 C ATOM 229 C TYR A 16 2.968 -6.926 0.401 1.00 0.00 C ATOM 230 O TYR A 16 3.908 -7.185 1.151 1.00 0.00 O ATOM 231 CB TYR A 16 2.011 -9.054 -0.498 1.00 0.00 C ATOM 232 CG TYR A 16 0.551 -8.875 -0.146 1.00 0.00 C ATOM 233 CD1 TYR A 16 0.171 -8.147 0.976 1.00 0.00 C ATOM 234 CD2 TYR A 16 -0.446 -9.432 -0.936 1.00 0.00 C ATOM 235 CE1 TYR A 16 -1.164 -7.982 1.301 1.00 0.00 C ATOM 236 CE2 TYR A 16 -1.782 -9.271 -0.617 1.00 0.00 C ATOM 237 CZ TYR A 16 -2.134 -8.547 0.500 1.00 0.00 C ATOM 238 OH TYR A 16 -3.463 -8.385 0.819 1.00 0.00 O ATOM 0 H TYR A 16 4.563 -8.722 -1.090 1.00 0.00 H new ATOM 0 HA TYR A 16 2.088 -7.169 -1.530 1.00 0.00 H new ATOM 0 HB2 TYR A 16 2.091 -9.745 -1.337 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.525 -9.516 0.345 1.00 0.00 H new ATOM 0 HD1 TYR A 16 0.930 -7.703 1.604 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -0.174 -10.000 -1.813 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -1.444 -7.415 2.176 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -2.546 -9.711 -1.241 1.00 0.00 H new ATOM 0 HH TYR A 16 -4.017 -8.844 0.154 1.00 0.00 H new ATOM 248 N TYR A 17 2.110 -5.938 0.628 1.00 0.00 N ATOM 249 CA TYR A 17 2.224 -5.076 1.799 1.00 0.00 C ATOM 250 C TYR A 17 0.862 -4.889 2.459 1.00 0.00 C ATOM 251 O TYR A 17 -0.009 -4.201 1.925 1.00 0.00 O ATOM 252 CB TYR A 17 2.815 -3.720 1.408 1.00 0.00 C ATOM 253 CG TYR A 17 3.674 -3.094 2.483 1.00 0.00 C ATOM 254 CD1 TYR A 17 4.585 -3.856 3.207 1.00 0.00 C ATOM 255 CD2 TYR A 17 3.577 -1.738 2.775 1.00 0.00 C ATOM 256 CE1 TYR A 17 5.371 -3.285 4.190 1.00 0.00 C ATOM 257 CE2 TYR A 17 4.362 -1.160 3.755 1.00 0.00 C ATOM 258 CZ TYR A 17 5.256 -1.938 4.459 1.00 0.00 C ATOM 259 OH TYR A 17 6.039 -1.367 5.436 1.00 0.00 O ATOM 0 H TYR A 17 1.326 -5.714 0.015 1.00 0.00 H new ATOM 0 HA TYR A 17 2.893 -5.554 2.515 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.412 -3.842 0.504 1.00 0.00 H new ATOM 0 HB3 TYR A 17 2.002 -3.037 1.163 1.00 0.00 H new ATOM 0 HD1 TYR A 17 4.680 -4.911 2.998 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.876 -1.126 2.227 1.00 0.00 H new ATOM 0 HE1 TYR A 17 6.072 -3.891 4.745 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.275 -0.105 3.968 1.00 0.00 H new ATOM 0 HH TYR A 17 5.836 -0.410 5.500 1.00 0.00 H new ATOM 269 N GLN A 18 0.683 -5.515 3.619 1.00 0.00 N ATOM 270 CA GLN A 18 -0.576 -5.433 4.358 1.00 0.00 C ATOM 271 C GLN A 18 -1.094 -3.998 4.429 1.00 0.00 C ATOM 272 O GLN A 18 -2.301 -3.759 4.354 1.00 0.00 O ATOM 273 CB GLN A 18 -0.392 -5.989 5.772 1.00 0.00 C ATOM 274 CG GLN A 18 -1.679 -6.499 6.398 1.00 0.00 C ATOM 275 CD GLN A 18 -1.514 -7.860 7.046 1.00 0.00 C ATOM 276 OE1 GLN A 18 -0.585 -8.083 7.823 1.00 0.00 O ATOM 277 NE2 GLN A 18 -2.419 -8.779 6.730 1.00 0.00 N ATOM 0 H GLN A 18 1.397 -6.087 4.070 1.00 0.00 H new ATOM 0 HA GLN A 18 -1.314 -6.031 3.824 1.00 0.00 H new ATOM 0 HB2 GLN A 18 0.334 -6.801 5.742 1.00 0.00 H new ATOM 0 HB3 GLN A 18 0.027 -5.210 6.408 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -2.023 -5.784 7.146 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -2.453 -6.557 5.633 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -3.173 -8.551 6.081 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -2.361 -9.713 7.136 1.00 0.00 H new ATOM 286 N GLU A 19 -0.180 -3.046 4.575 1.00 0.00 N ATOM 287 CA GLU A 19 -0.550 -1.639 4.658 1.00 0.00 C ATOM 288 C GLU A 19 -1.217 -1.172 3.368 1.00 0.00 C ATOM 289 O GLU A 19 -2.249 -0.500 3.398 1.00 0.00 O ATOM 290 CB GLU A 19 0.684 -0.781 4.946 1.00 0.00 C ATOM 291 CG GLU A 19 0.924 -0.540 6.427 1.00 0.00 C ATOM 292 CD GLU A 19 2.182 0.263 6.691 1.00 0.00 C ATOM 293 OE1 GLU A 19 3.209 -0.009 6.034 1.00 0.00 O ATOM 294 OE2 GLU A 19 2.141 1.164 7.555 1.00 0.00 O ATOM 0 H GLU A 19 0.823 -3.223 4.638 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.263 -1.526 5.475 1.00 0.00 H new ATOM 0 HB2 GLU A 19 1.561 -1.266 4.518 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.574 0.180 4.443 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.067 -0.015 6.849 1.00 0.00 H new ATOM 0 HG3 GLU A 19 0.995 -1.499 6.940 1.00 0.00 H new ATOM 301 N CYS A 20 -0.619 -1.527 2.236 1.00 0.00 N ATOM 302 CA CYS A 20 -1.154 -1.139 0.938 1.00 0.00 C ATOM 303 C CYS A 20 -2.570 -1.671 0.744 1.00 0.00 C ATOM 304 O CYS A 20 -3.487 -0.913 0.424 1.00 0.00 O ATOM 305 CB CYS A 20 -0.248 -1.648 -0.183 1.00 0.00 C ATOM 306 SG CYS A 20 -0.045 -0.472 -1.559 1.00 0.00 S ATOM 0 H CYS A 20 0.236 -2.082 2.192 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.190 -0.050 0.903 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.733 -1.879 0.232 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.657 -2.580 -0.572 1.00 0.00 H new ATOM 311 N GLN A 21 -2.743 -2.974 0.938 1.00 0.00 N ATOM 312 CA GLN A 21 -4.051 -3.600 0.782 1.00 0.00 C ATOM 313 C GLN A 21 -5.088 -2.921 1.674 1.00 0.00 C ATOM 314 O GLN A 21 -6.254 -2.792 1.301 1.00 0.00 O ATOM 315 CB GLN A 21 -3.972 -5.094 1.107 1.00 0.00 C ATOM 316 CG GLN A 21 -3.671 -5.390 2.568 1.00 0.00 C ATOM 317 CD GLN A 21 -4.046 -6.805 2.966 1.00 0.00 C ATOM 318 OE1 GLN A 21 -3.225 -7.550 3.502 1.00 0.00 O ATOM 319 NE2 GLN A 21 -5.292 -7.183 2.705 1.00 0.00 N ATOM 0 H GLN A 21 -1.996 -3.616 1.203 1.00 0.00 H new ATOM 0 HA GLN A 21 -4.361 -3.483 -0.256 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -4.917 -5.565 0.838 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -3.200 -5.551 0.487 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -2.609 -5.233 2.755 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -4.213 -4.684 3.197 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -5.939 -6.533 2.259 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -5.602 -8.123 2.950 1.00 0.00 H new ATOM 328 N ASP A 22 -4.653 -2.487 2.854 1.00 0.00 N ATOM 329 CA ASP A 22 -5.542 -1.821 3.799 1.00 0.00 C ATOM 330 C ASP A 22 -5.996 -0.470 3.259 1.00 0.00 C ATOM 331 O ASP A 22 -7.136 -0.055 3.472 1.00 0.00 O ATOM 332 CB ASP A 22 -4.842 -1.635 5.147 1.00 0.00 C ATOM 333 CG ASP A 22 -5.776 -1.107 6.218 1.00 0.00 C ATOM 334 OD1 ASP A 22 -6.589 -0.211 5.910 1.00 0.00 O ATOM 335 OD2 ASP A 22 -5.693 -1.590 7.368 1.00 0.00 O ATOM 0 H ASP A 22 -3.691 -2.585 3.178 1.00 0.00 H new ATOM 0 HA ASP A 22 -6.421 -2.451 3.938 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -4.425 -2.589 5.471 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -4.006 -0.946 5.027 1.00 0.00 H new ATOM 340 N CYS A 23 -5.096 0.214 2.562 1.00 0.00 N ATOM 341 CA CYS A 23 -5.401 1.521 1.992 1.00 0.00 C ATOM 342 C CYS A 23 -6.419 1.406 0.865 1.00 0.00 C ATOM 343 O CYS A 23 -7.519 1.954 0.948 1.00 0.00 O ATOM 344 CB CYS A 23 -4.128 2.177 1.471 1.00 0.00 C ATOM 345 SG CYS A 23 -4.099 3.991 1.643 1.00 0.00 S ATOM 0 H CYS A 23 -4.148 -0.115 2.378 1.00 0.00 H new ATOM 0 HA CYS A 23 -5.830 2.139 2.781 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.273 1.759 2.003 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -4.005 1.921 0.419 1.00 0.00 H new ATOM 350 N CYS A 24 -6.044 0.690 -0.191 1.00 0.00 N ATOM 351 CA CYS A 24 -6.919 0.499 -1.341 1.00 0.00 C ATOM 352 C CYS A 24 -8.323 0.099 -0.891 1.00 0.00 C ATOM 353 O CYS A 24 -9.317 0.696 -1.312 1.00 0.00 O ATOM 354 CB CYS A 24 -6.328 -0.562 -2.266 1.00 0.00 C ATOM 355 SG CYS A 24 -6.977 -0.516 -3.966 1.00 0.00 S ATOM 0 H CYS A 24 -5.137 0.231 -0.273 1.00 0.00 H new ATOM 0 HA CYS A 24 -6.997 1.440 -1.885 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -5.246 -0.437 -2.299 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -6.522 -1.547 -1.841 1.00 0.00 H new ATOM 360 N LYS A 25 -8.395 -0.902 -0.019 1.00 0.00 N ATOM 361 CA LYS A 25 -9.673 -1.371 0.508 1.00 0.00 C ATOM 362 C LYS A 25 -10.460 -0.209 1.108 1.00 0.00 C ATOM 363 O LYS A 25 -11.637 -0.016 0.804 1.00 0.00 O ATOM 364 CB LYS A 25 -9.440 -2.437 1.579 1.00 0.00 C ATOM 365 CG LYS A 25 -9.883 -3.831 1.169 1.00 0.00 C ATOM 366 CD LYS A 25 -9.938 -4.774 2.364 1.00 0.00 C ATOM 367 CE LYS A 25 -8.682 -4.675 3.221 1.00 0.00 C ATOM 368 NZ LYS A 25 -8.757 -3.543 4.187 1.00 0.00 N ATOM 0 H LYS A 25 -7.583 -1.405 0.338 1.00 0.00 H new ATOM 0 HA LYS A 25 -10.247 -1.803 -0.312 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.379 -2.462 1.827 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -9.973 -2.149 2.485 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -10.866 -3.778 0.700 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.195 -4.228 0.423 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.812 -4.540 2.972 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.059 -5.799 2.013 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.540 -5.608 3.766 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -7.812 -4.546 2.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -8.166 -3.754 5.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -8.415 -2.674 3.730 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.743 -3.410 4.490 1.00 0.00 H new ATOM 382 N ASN A 26 -9.792 0.560 1.961 1.00 0.00 N ATOM 383 CA ASN A 26 -10.409 1.706 2.612 1.00 0.00 C ATOM 384 C ASN A 26 -10.942 2.694 1.580 1.00 0.00 C ATOM 385 O ASN A 26 -11.876 3.448 1.854 1.00 0.00 O ATOM 386 CB ASN A 26 -9.391 2.392 3.523 1.00 0.00 C ATOM 387 CG ASN A 26 -9.952 2.687 4.900 1.00 0.00 C ATOM 388 OD1 ASN A 26 -10.884 3.478 5.049 1.00 0.00 O ATOM 389 ND2 ASN A 26 -9.383 2.050 5.918 1.00 0.00 N ATOM 0 H ASN A 26 -8.817 0.407 2.218 1.00 0.00 H new ATOM 0 HA ASN A 26 -11.249 1.355 3.211 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -8.510 1.757 3.621 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -9.063 3.323 3.060 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -9.716 2.208 6.869 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -8.613 1.403 5.748 1.00 0.00 H new ATOM 396 N ALA A 27 -10.347 2.680 0.392 1.00 0.00 N ATOM 397 CA ALA A 27 -10.770 3.570 -0.681 1.00 0.00 C ATOM 398 C ALA A 27 -12.034 3.043 -1.348 1.00 0.00 C ATOM 399 O ALA A 27 -12.868 3.814 -1.823 1.00 0.00 O ATOM 400 CB ALA A 27 -9.657 3.730 -1.705 1.00 0.00 C ATOM 0 H ALA A 27 -9.572 2.063 0.149 1.00 0.00 H new ATOM 0 HA ALA A 27 -10.991 4.547 -0.251 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -9.988 4.398 -2.501 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.775 4.151 -1.221 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -9.409 2.757 -2.128 1.00 0.00 H new ATOM 406 N GLY A 28 -12.165 1.721 -1.378 1.00 0.00 N ATOM 407 CA GLY A 28 -13.324 1.101 -1.982 1.00 0.00 C ATOM 408 C GLY A 28 -12.948 0.014 -2.969 1.00 0.00 C ATOM 409 O GLY A 28 -13.578 -0.128 -4.016 1.00 0.00 O ATOM 0 H GLY A 28 -11.484 1.067 -0.992 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -13.954 0.677 -1.201 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -13.916 1.862 -2.491 1.00 0.00 H new ATOM 413 N HIS A 29 -11.912 -0.749 -2.636 1.00 0.00 N ATOM 414 CA HIS A 29 -11.447 -1.825 -3.503 1.00 0.00 C ATOM 415 C HIS A 29 -11.171 -3.098 -2.697 1.00 0.00 C ATOM 416 O HIS A 29 -11.837 -3.356 -1.693 1.00 0.00 O ATOM 417 CB HIS A 29 -10.195 -1.372 -4.255 1.00 0.00 C ATOM 418 CG HIS A 29 -10.377 -0.082 -4.994 1.00 0.00 C ATOM 419 ND1 HIS A 29 -11.346 0.102 -5.958 1.00 0.00 N ATOM 420 CD2 HIS A 29 -9.709 1.094 -4.907 1.00 0.00 C ATOM 421 CE1 HIS A 29 -11.265 1.332 -6.433 1.00 0.00 C ATOM 422 NE2 HIS A 29 -10.281 1.955 -5.811 1.00 0.00 N ATOM 0 H HIS A 29 -11.379 -0.642 -1.773 1.00 0.00 H new ATOM 0 HA HIS A 29 -12.229 -2.059 -4.226 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -9.374 -1.263 -3.546 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -9.904 -2.149 -4.962 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -8.881 1.313 -4.249 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -11.896 1.756 -7.200 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -9.992 2.919 -5.975 1.00 0.00 H new ATOM 431 N ASN A 30 -10.197 -3.897 -3.136 1.00 0.00 N ATOM 432 CA ASN A 30 -9.858 -5.137 -2.446 1.00 0.00 C ATOM 433 C ASN A 30 -8.416 -5.118 -1.949 1.00 0.00 C ATOM 434 O ASN A 30 -8.120 -5.619 -0.865 1.00 0.00 O ATOM 435 CB ASN A 30 -10.078 -6.336 -3.372 1.00 0.00 C ATOM 436 CG ASN A 30 -10.845 -7.455 -2.696 1.00 0.00 C ATOM 437 OD1 ASN A 30 -11.724 -8.073 -3.298 1.00 0.00 O ATOM 438 ND2 ASN A 30 -10.517 -7.721 -1.436 1.00 0.00 N ATOM 0 H ASN A 30 -9.632 -3.706 -3.964 1.00 0.00 H new ATOM 0 HA ASN A 30 -10.514 -5.228 -1.580 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -10.621 -6.011 -4.259 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -9.113 -6.713 -3.709 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -11.000 -8.463 -0.929 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -9.782 -7.184 -0.976 1.00 0.00 H new ATOM 445 N GLY A 31 -7.517 -4.544 -2.746 1.00 0.00 N ATOM 446 CA GLY A 31 -6.123 -4.483 -2.354 1.00 0.00 C ATOM 447 C GLY A 31 -5.242 -3.900 -3.437 1.00 0.00 C ATOM 448 O GLY A 31 -5.697 -3.096 -4.250 1.00 0.00 O ATOM 0 H GLY A 31 -7.730 -4.123 -3.650 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -6.029 -3.881 -1.450 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -5.774 -5.486 -2.107 1.00 0.00 H new ATOM 452 N GLY A 32 -3.979 -4.307 -3.449 1.00 0.00 N ATOM 453 CA GLY A 32 -3.051 -3.810 -4.446 1.00 0.00 C ATOM 454 C GLY A 32 -1.722 -4.538 -4.418 1.00 0.00 C ATOM 455 O GLY A 32 -1.611 -5.619 -3.841 1.00 0.00 O ATOM 0 H GLY A 32 -3.581 -4.972 -2.786 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -3.497 -3.913 -5.435 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -2.882 -2.746 -4.281 1.00 0.00 H new ATOM 459 N THR A 33 -0.711 -3.945 -5.047 1.00 0.00 N ATOM 460 CA THR A 33 0.617 -4.546 -5.094 1.00 0.00 C ATOM 461 C THR A 33 1.692 -3.529 -4.722 1.00 0.00 C ATOM 462 O THR A 33 1.452 -2.321 -4.734 1.00 0.00 O ATOM 463 CB THR A 33 0.895 -5.110 -6.488 1.00 0.00 C ATOM 464 OG1 THR A 33 2.197 -5.663 -6.555 1.00 0.00 O ATOM 465 CG2 THR A 33 0.778 -4.076 -7.587 1.00 0.00 C ATOM 0 H THR A 33 -0.787 -3.050 -5.530 1.00 0.00 H new ATOM 0 HA THR A 33 0.645 -5.358 -4.367 1.00 0.00 H new ATOM 0 HB THR A 33 0.133 -5.873 -6.647 1.00 0.00 H new ATOM 0 HG1 THR A 33 2.355 -6.020 -7.454 1.00 0.00 H new ATOM 0 HG21 THR A 33 0.988 -4.543 -8.549 1.00 0.00 H new ATOM 0 HG22 THR A 33 -0.232 -3.666 -7.595 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.494 -3.274 -7.409 1.00 0.00 H new ATOM 473 N CYS A 34 2.877 -4.030 -4.391 1.00 0.00 N ATOM 474 CA CYS A 34 3.995 -3.173 -4.015 1.00 0.00 C ATOM 475 C CYS A 34 5.070 -3.180 -5.096 1.00 0.00 C ATOM 476 O CYS A 34 5.558 -4.240 -5.493 1.00 0.00 O ATOM 477 CB CYS A 34 4.589 -3.637 -2.686 1.00 0.00 C ATOM 478 SG CYS A 34 5.592 -2.376 -1.845 1.00 0.00 S ATOM 0 H CYS A 34 3.088 -5.028 -4.376 1.00 0.00 H new ATOM 0 HA CYS A 34 3.623 -2.154 -3.905 1.00 0.00 H new ATOM 0 HB2 CYS A 34 3.778 -3.943 -2.024 1.00 0.00 H new ATOM 0 HB3 CYS A 34 5.205 -4.518 -2.863 1.00 0.00 H new ATOM 483 N MET A 35 5.430 -1.991 -5.572 1.00 0.00 N ATOM 484 CA MET A 35 6.442 -1.860 -6.615 1.00 0.00 C ATOM 485 C MET A 35 7.502 -0.827 -6.241 1.00 0.00 C ATOM 486 O MET A 35 7.301 0.374 -6.411 1.00 0.00 O ATOM 487 CB MET A 35 5.781 -1.466 -7.938 1.00 0.00 C ATOM 488 CG MET A 35 5.356 -2.655 -8.783 1.00 0.00 C ATOM 489 SD MET A 35 6.572 -3.081 -10.045 1.00 0.00 S ATOM 490 CE MET A 35 5.582 -2.940 -11.531 1.00 0.00 C ATOM 0 H MET A 35 5.036 -1.106 -5.252 1.00 0.00 H new ATOM 0 HA MET A 35 6.935 -2.826 -6.724 1.00 0.00 H new ATOM 0 HB2 MET A 35 4.907 -0.849 -7.728 1.00 0.00 H new ATOM 0 HB3 MET A 35 6.475 -0.852 -8.512 1.00 0.00 H new ATOM 0 HG2 MET A 35 5.193 -3.516 -8.135 1.00 0.00 H new ATOM 0 HG3 MET A 35 4.403 -2.433 -9.263 1.00 0.00 H new ATOM 0 HE1 MET A 35 6.196 -3.174 -12.401 1.00 0.00 H new ATOM 0 HE2 MET A 35 4.746 -3.637 -11.479 1.00 0.00 H new ATOM 0 HE3 MET A 35 5.201 -1.923 -11.619 1.00 0.00 H new ATOM 500 N PHE A 36 8.640 -1.303 -5.745 1.00 0.00 N ATOM 501 CA PHE A 36 9.739 -0.423 -5.364 1.00 0.00 C ATOM 502 C PHE A 36 9.254 0.728 -4.482 1.00 0.00 C ATOM 503 O PHE A 36 9.376 1.899 -4.844 1.00 0.00 O ATOM 504 CB PHE A 36 10.421 0.119 -6.621 1.00 0.00 C ATOM 505 CG PHE A 36 11.509 1.114 -6.343 1.00 0.00 C ATOM 506 CD1 PHE A 36 12.493 0.830 -5.417 1.00 0.00 C ATOM 507 CD2 PHE A 36 11.547 2.328 -7.008 1.00 0.00 C ATOM 508 CE1 PHE A 36 13.499 1.739 -5.153 1.00 0.00 C ATOM 509 CE2 PHE A 36 12.549 3.244 -6.751 1.00 0.00 C ATOM 510 CZ PHE A 36 13.529 2.948 -5.822 1.00 0.00 C ATOM 0 H PHE A 36 8.825 -2.295 -5.597 1.00 0.00 H new ATOM 0 HA PHE A 36 10.457 -1.002 -4.782 1.00 0.00 H new ATOM 0 HB2 PHE A 36 10.841 -0.715 -7.183 1.00 0.00 H new ATOM 0 HB3 PHE A 36 9.669 0.586 -7.257 1.00 0.00 H new ATOM 0 HD1 PHE A 36 12.476 -0.114 -4.893 1.00 0.00 H new ATOM 0 HD2 PHE A 36 10.784 2.562 -7.736 1.00 0.00 H new ATOM 0 HE1 PHE A 36 14.261 1.505 -4.425 1.00 0.00 H new ATOM 0 HE2 PHE A 36 12.567 4.189 -7.274 1.00 0.00 H new ATOM 0 HZ PHE A 36 14.316 3.660 -5.620 1.00 0.00 H new ATOM 520 N PHE A 37 8.714 0.385 -3.317 1.00 0.00 N ATOM 521 CA PHE A 37 8.222 1.383 -2.372 1.00 0.00 C ATOM 522 C PHE A 37 7.000 2.125 -2.908 1.00 0.00 C ATOM 523 O PHE A 37 6.623 3.171 -2.381 1.00 0.00 O ATOM 524 CB PHE A 37 9.338 2.374 -2.029 1.00 0.00 C ATOM 525 CG PHE A 37 10.639 1.706 -1.681 1.00 0.00 C ATOM 526 CD1 PHE A 37 10.649 0.497 -1.001 1.00 0.00 C ATOM 527 CD2 PHE A 37 11.850 2.280 -2.035 1.00 0.00 C ATOM 528 CE1 PHE A 37 11.839 -0.126 -0.681 1.00 0.00 C ATOM 529 CE2 PHE A 37 13.045 1.660 -1.716 1.00 0.00 C ATOM 530 CZ PHE A 37 13.038 0.455 -1.039 1.00 0.00 C ATOM 0 H PHE A 37 8.606 -0.580 -3.003 1.00 0.00 H new ATOM 0 HA PHE A 37 7.912 0.858 -1.468 1.00 0.00 H new ATOM 0 HB2 PHE A 37 9.495 3.041 -2.876 1.00 0.00 H new ATOM 0 HB3 PHE A 37 9.020 2.993 -1.190 1.00 0.00 H new ATOM 0 HD1 PHE A 37 9.714 0.037 -0.718 1.00 0.00 H new ATOM 0 HD2 PHE A 37 11.861 3.221 -2.565 1.00 0.00 H new ATOM 0 HE1 PHE A 37 11.831 -1.067 -0.151 1.00 0.00 H new ATOM 0 HE2 PHE A 37 13.983 2.117 -1.996 1.00 0.00 H new ATOM 0 HZ PHE A 37 13.970 -0.031 -0.791 1.00 0.00 H new ATOM 540 N LYS A 38 6.370 1.574 -3.943 1.00 0.00 N ATOM 541 CA LYS A 38 5.178 2.189 -4.519 1.00 0.00 C ATOM 542 C LYS A 38 3.930 1.440 -4.070 1.00 0.00 C ATOM 543 O LYS A 38 3.931 0.212 -3.980 1.00 0.00 O ATOM 544 CB LYS A 38 5.256 2.209 -6.046 1.00 0.00 C ATOM 545 CG LYS A 38 6.437 3.000 -6.584 1.00 0.00 C ATOM 546 CD LYS A 38 6.310 4.482 -6.258 1.00 0.00 C ATOM 547 CE LYS A 38 6.485 5.345 -7.498 1.00 0.00 C ATOM 548 NZ LYS A 38 5.861 6.687 -7.334 1.00 0.00 N ATOM 0 H LYS A 38 6.663 0.709 -4.397 1.00 0.00 H new ATOM 0 HA LYS A 38 5.123 3.219 -4.165 1.00 0.00 H new ATOM 0 HB2 LYS A 38 5.319 1.184 -6.412 1.00 0.00 H new ATOM 0 HB3 LYS A 38 4.334 2.633 -6.443 1.00 0.00 H new ATOM 0 HG2 LYS A 38 7.362 2.610 -6.158 1.00 0.00 H new ATOM 0 HG3 LYS A 38 6.503 2.868 -7.664 1.00 0.00 H new ATOM 0 HD2 LYS A 38 5.333 4.675 -5.814 1.00 0.00 H new ATOM 0 HD3 LYS A 38 7.058 4.757 -5.514 1.00 0.00 H new ATOM 0 HE2 LYS A 38 7.547 5.462 -7.711 1.00 0.00 H new ATOM 0 HE3 LYS A 38 6.041 4.841 -8.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 6.002 7.244 -8.201 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 4.842 6.577 -7.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 6.302 7.179 -6.531 1.00 0.00 H new ATOM 562 N CYS A 39 2.870 2.183 -3.777 1.00 0.00 N ATOM 563 CA CYS A 39 1.624 1.581 -3.326 1.00 0.00 C ATOM 564 C CYS A 39 0.552 1.643 -4.409 1.00 0.00 C ATOM 565 O CYS A 39 -0.193 2.617 -4.503 1.00 0.00 O ATOM 566 CB CYS A 39 1.128 2.286 -2.062 1.00 0.00 C ATOM 567 SG CYS A 39 0.770 1.162 -0.672 1.00 0.00 S ATOM 0 H CYS A 39 2.849 3.201 -3.844 1.00 0.00 H new ATOM 0 HA CYS A 39 1.820 0.532 -3.104 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.878 3.010 -1.745 1.00 0.00 H new ATOM 0 HB3 CYS A 39 0.225 2.847 -2.303 1.00 0.00 H new ATOM 572 N LYS A 40 0.471 0.592 -5.218 1.00 0.00 N ATOM 573 CA LYS A 40 -0.521 0.528 -6.284 1.00 0.00 C ATOM 574 C LYS A 40 -1.681 -0.371 -5.874 1.00 0.00 C ATOM 575 O LYS A 40 -1.555 -1.172 -4.949 1.00 0.00 O ATOM 576 CB LYS A 40 0.114 0.010 -7.576 1.00 0.00 C ATOM 577 CG LYS A 40 -0.534 0.561 -8.838 1.00 0.00 C ATOM 578 CD LYS A 40 0.375 1.554 -9.544 1.00 0.00 C ATOM 579 CE LYS A 40 -0.313 2.186 -10.743 1.00 0.00 C ATOM 580 NZ LYS A 40 0.608 2.315 -11.907 1.00 0.00 N ATOM 0 H LYS A 40 1.079 -0.225 -5.156 1.00 0.00 H new ATOM 0 HA LYS A 40 -0.901 1.534 -6.461 1.00 0.00 H new ATOM 0 HB2 LYS A 40 1.173 0.268 -7.579 1.00 0.00 H new ATOM 0 HB3 LYS A 40 0.051 -1.078 -7.591 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -0.772 -0.260 -9.514 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -1.476 1.047 -8.582 1.00 0.00 H new ATOM 0 HD2 LYS A 40 0.677 2.333 -8.844 1.00 0.00 H new ATOM 0 HD3 LYS A 40 1.284 1.048 -9.870 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -1.175 1.582 -11.027 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -0.690 3.171 -10.468 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 0.101 2.750 -12.704 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 1.418 2.912 -11.644 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 0.949 1.373 -12.186 1.00 0.00 H new ATOM 594 N CYS A 41 -2.810 -0.232 -6.559 1.00 0.00 N ATOM 595 CA CYS A 41 -3.986 -1.027 -6.256 1.00 0.00 C ATOM 596 C CYS A 41 -4.069 -2.250 -7.159 1.00 0.00 C ATOM 597 O CYS A 41 -3.149 -2.536 -7.926 1.00 0.00 O ATOM 598 CB CYS A 41 -5.240 -0.179 -6.423 1.00 0.00 C ATOM 599 SG CYS A 41 -5.719 0.749 -4.931 1.00 0.00 S ATOM 0 H CYS A 41 -2.932 0.426 -7.329 1.00 0.00 H new ATOM 0 HA CYS A 41 -3.909 -1.368 -5.224 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -5.083 0.525 -7.240 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.067 -0.827 -6.715 1.00 0.00 H new ATOM 604 N ALA A 42 -5.181 -2.968 -7.061 1.00 0.00 N ATOM 605 CA ALA A 42 -5.394 -4.163 -7.868 1.00 0.00 C ATOM 606 C ALA A 42 -6.482 -3.936 -8.912 1.00 0.00 C ATOM 607 O ALA A 42 -7.403 -3.137 -8.641 1.00 0.00 O ATOM 608 CB ALA A 42 -5.752 -5.344 -6.977 1.00 0.00 C ATOM 609 OXT ALA A 42 -6.403 -4.557 -9.992 1.00 0.00 O ATOM 0 H ALA A 42 -5.950 -2.743 -6.430 1.00 0.00 H new ATOM 0 HA ALA A 42 -4.466 -4.386 -8.394 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -5.908 -6.230 -7.593 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -4.940 -5.529 -6.274 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -6.665 -5.120 -6.425 1.00 0.00 H new TER 615 ALA A 42