USER MOD reduce.3.24.130724 H: found=0, std=0, add=338, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 338 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 25 CYS SG : rot 123:sc= -4.91! USER MOD Set 1.2: A 36 CYS SG : rot -73:sc= -5.6! USER MOD Set 2.1: A 8 CYS SG : rot 74:sc= -4.66! USER MOD Set 2.2: A 31 CYS SG : rot 17:sc= -9.91! USER MOD Set 3.1: A 4 CYS SG : rot 163:sc= -6.74! USER MOD Set 3.2: A 17 CYS SG : rot 149:sc= -8.38! USER MOD Single : A 1 ILE N :NH3+ 180:sc= -0.0131 (180deg=-0.0131) USER MOD Single : A 7 SER OG : rot 180:sc=-0.00994 USER MOD Single : A 11 LYS NZ :NH3+ 173:sc=-0.000977 (180deg=-0.0642) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 134:sc= -0.673 (180deg=-1.57) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00105) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 1.545 -6.870 -4.903 1.00 32.25 N ATOM 2 CA ILE A 1 0.846 -5.975 -3.966 1.00 43.35 C ATOM 3 C ILE A 1 1.650 -4.686 -3.715 1.00 13.31 C ATOM 4 O ILE A 1 1.083 -3.585 -3.712 1.00 52.02 O ATOM 5 CB ILE A 1 0.433 -6.685 -2.622 1.00 22.12 C ATOM 6 CG1 ILE A 1 -0.244 -5.690 -1.651 1.00 60.42 C ATOM 7 CG2 ILE A 1 1.610 -7.398 -1.963 1.00 75.33 C ATOM 8 CD1 ILE A 1 -0.716 -6.303 -0.343 1.00 45.52 C ATOM 0 H1 ILE A 1 0.978 -7.729 -5.051 1.00 32.25 H new ATOM 0 H2 ILE A 1 1.680 -6.383 -5.812 1.00 32.25 H new ATOM 0 H3 ILE A 1 2.471 -7.131 -4.508 1.00 32.25 H new ATOM 0 HA ILE A 1 -0.089 -5.693 -4.450 1.00 43.35 H new ATOM 0 HB ILE A 1 -0.297 -7.453 -2.875 1.00 22.12 H new ATOM 0 HG12 ILE A 1 0.458 -4.886 -1.428 1.00 60.42 H new ATOM 0 HG13 ILE A 1 -1.098 -5.237 -2.154 1.00 60.42 H new ATOM 0 HG21 ILE A 1 1.277 -7.873 -1.040 1.00 75.33 H new ATOM 0 HG22 ILE A 1 2.001 -8.157 -2.641 1.00 75.33 H new ATOM 0 HG23 ILE A 1 2.393 -6.675 -1.737 1.00 75.33 H new ATOM 0 HD11 ILE A 1 -1.178 -5.532 0.274 1.00 45.52 H new ATOM 0 HD12 ILE A 1 -1.445 -7.086 -0.550 1.00 45.52 H new ATOM 0 HD13 ILE A 1 0.135 -6.731 0.187 1.00 45.52 H new ATOM 22 N PHE A 2 2.951 -4.800 -3.513 1.00 5.42 N ATOM 23 CA PHE A 2 3.779 -3.634 -3.379 1.00 21.20 C ATOM 24 C PHE A 2 4.807 -3.629 -4.480 1.00 23.32 C ATOM 25 O PHE A 2 5.426 -4.661 -4.771 1.00 72.14 O ATOM 26 CB PHE A 2 4.396 -3.487 -1.968 1.00 2.31 C ATOM 27 CG PHE A 2 5.137 -4.682 -1.423 1.00 72.51 C ATOM 28 CD1 PHE A 2 6.485 -4.861 -1.676 1.00 31.41 C ATOM 29 CD2 PHE A 2 4.482 -5.609 -0.631 1.00 73.50 C ATOM 30 CE1 PHE A 2 7.154 -5.940 -1.155 1.00 3.42 C ATOM 31 CE2 PHE A 2 5.153 -6.690 -0.104 1.00 50.33 C ATOM 32 CZ PHE A 2 6.492 -6.855 -0.367 1.00 44.13 C ATOM 0 H PHE A 2 3.447 -5.688 -3.440 1.00 5.42 H new ATOM 0 HA PHE A 2 3.153 -2.749 -3.488 1.00 21.20 H new ATOM 0 HB2 PHE A 2 5.082 -2.640 -1.983 1.00 2.31 H new ATOM 0 HB3 PHE A 2 3.596 -3.237 -1.272 1.00 2.31 H new ATOM 0 HD1 PHE A 2 7.015 -4.146 -2.288 1.00 31.41 H new ATOM 0 HD2 PHE A 2 3.430 -5.483 -0.423 1.00 73.50 H new ATOM 0 HE1 PHE A 2 8.205 -6.072 -1.364 1.00 3.42 H new ATOM 0 HE2 PHE A 2 4.629 -7.405 0.513 1.00 50.33 H new ATOM 0 HZ PHE A 2 7.024 -7.701 0.044 1.00 44.13 H new ATOM 42 N GLU A 3 4.950 -2.513 -5.126 1.00 12.40 N ATOM 43 CA GLU A 3 5.798 -2.421 -6.281 1.00 10.54 C ATOM 44 C GLU A 3 7.056 -1.638 -6.006 1.00 54.22 C ATOM 45 O GLU A 3 7.015 -0.444 -5.684 1.00 4.32 O ATOM 46 CB GLU A 3 5.027 -1.837 -7.443 1.00 42.03 C ATOM 47 CG GLU A 3 3.863 -2.706 -7.865 1.00 35.21 C ATOM 48 CD GLU A 3 3.085 -2.121 -8.992 1.00 31.41 C ATOM 49 OE1 GLU A 3 3.481 -2.297 -10.154 1.00 54.31 O ATOM 50 OE2 GLU A 3 2.034 -1.494 -8.743 1.00 62.45 O ATOM 0 H GLU A 3 4.485 -1.641 -4.871 1.00 12.40 H new ATOM 0 HA GLU A 3 6.117 -3.430 -6.543 1.00 10.54 H new ATOM 0 HB2 GLU A 3 4.657 -0.849 -7.169 1.00 42.03 H new ATOM 0 HB3 GLU A 3 5.700 -1.702 -8.290 1.00 42.03 H new ATOM 0 HG2 GLU A 3 4.236 -3.688 -8.158 1.00 35.21 H new ATOM 0 HG3 GLU A 3 3.201 -2.858 -7.013 1.00 35.21 H new ATOM 57 N CYS A 4 8.161 -2.324 -6.122 1.00 64.21 N ATOM 58 CA CYS A 4 9.471 -1.782 -5.921 1.00 31.44 C ATOM 59 C CYS A 4 10.496 -2.672 -6.623 1.00 31.24 C ATOM 60 O CYS A 4 10.112 -3.624 -7.326 1.00 54.35 O ATOM 61 CB CYS A 4 9.738 -1.637 -4.426 1.00 64.21 C ATOM 62 SG CYS A 4 9.128 -3.005 -3.426 1.00 64.15 S ATOM 0 H CYS A 4 8.170 -3.314 -6.369 1.00 64.21 H new ATOM 0 HA CYS A 4 9.551 -0.787 -6.358 1.00 31.44 H new ATOM 0 HB2 CYS A 4 10.812 -1.539 -4.269 1.00 64.21 H new ATOM 0 HB3 CYS A 4 9.279 -0.713 -4.075 1.00 64.21 H new ATOM 0 HG CYS A 4 9.705 -2.982 -2.261 1.00 64.15 H new ATOM 68 N VAL A 5 11.761 -2.423 -6.419 1.00 21.10 N ATOM 69 CA VAL A 5 12.820 -3.146 -7.109 1.00 64.45 C ATOM 70 C VAL A 5 13.530 -3.974 -6.057 1.00 14.42 C ATOM 71 O VAL A 5 13.324 -3.737 -4.895 1.00 14.33 O ATOM 72 CB VAL A 5 13.840 -2.150 -7.757 1.00 65.35 C ATOM 73 CG1 VAL A 5 14.813 -2.854 -8.688 1.00 63.21 C ATOM 74 CG2 VAL A 5 13.129 -1.029 -8.489 1.00 24.04 C ATOM 0 H VAL A 5 12.098 -1.713 -5.769 1.00 21.10 H new ATOM 0 HA VAL A 5 12.406 -3.765 -7.905 1.00 64.45 H new ATOM 0 HB VAL A 5 14.416 -1.718 -6.939 1.00 65.35 H new ATOM 0 HG11 VAL A 5 15.501 -2.124 -9.114 1.00 63.21 H new ATOM 0 HG12 VAL A 5 15.377 -3.601 -8.128 1.00 63.21 H new ATOM 0 HG13 VAL A 5 14.260 -3.343 -9.490 1.00 63.21 H new ATOM 0 HG21 VAL A 5 13.866 -0.356 -8.927 1.00 24.04 H new ATOM 0 HG22 VAL A 5 12.506 -1.448 -9.279 1.00 24.04 H new ATOM 0 HG23 VAL A 5 12.504 -0.476 -7.788 1.00 24.04 H new ATOM 84 N PHE A 6 14.268 -4.997 -6.436 1.00 42.14 N ATOM 85 CA PHE A 6 15.042 -5.723 -5.462 1.00 1.23 C ATOM 86 C PHE A 6 16.336 -6.152 -6.067 1.00 62.25 C ATOM 87 O PHE A 6 16.574 -7.324 -6.316 1.00 42.31 O ATOM 88 CB PHE A 6 14.322 -6.923 -4.903 1.00 34.20 C ATOM 89 CG PHE A 6 14.818 -7.394 -3.536 1.00 14.30 C ATOM 90 CD1 PHE A 6 15.859 -8.303 -3.413 1.00 10.20 C ATOM 91 CD2 PHE A 6 14.188 -6.949 -2.376 1.00 41.34 C ATOM 92 CE1 PHE A 6 16.260 -8.758 -2.167 1.00 33.01 C ATOM 93 CE2 PHE A 6 14.583 -7.394 -1.130 1.00 43.33 C ATOM 94 CZ PHE A 6 15.620 -8.304 -1.025 1.00 23.40 C ATOM 0 H PHE A 6 14.345 -5.337 -7.395 1.00 42.14 H new ATOM 0 HA PHE A 6 15.215 -5.043 -4.628 1.00 1.23 H new ATOM 0 HB2 PHE A 6 13.260 -6.688 -4.827 1.00 34.20 H new ATOM 0 HB3 PHE A 6 14.416 -7.747 -5.611 1.00 34.20 H new ATOM 0 HD1 PHE A 6 16.363 -8.660 -4.299 1.00 10.20 H new ATOM 0 HD2 PHE A 6 13.375 -6.242 -2.453 1.00 41.34 H new ATOM 0 HE1 PHE A 6 17.071 -9.466 -2.086 1.00 33.01 H new ATOM 0 HE2 PHE A 6 14.085 -7.034 -0.242 1.00 43.33 H new ATOM 0 HZ PHE A 6 15.930 -8.660 -0.054 1.00 23.40 H new ATOM 104 N SER A 7 17.126 -5.197 -6.406 1.00 14.32 N ATOM 105 CA SER A 7 18.457 -5.477 -6.868 1.00 65.35 C ATOM 106 C SER A 7 19.363 -5.562 -5.641 1.00 33.20 C ATOM 107 O SER A 7 20.530 -5.906 -5.704 1.00 12.13 O ATOM 108 CB SER A 7 18.878 -4.353 -7.768 1.00 14.40 C ATOM 109 OG SER A 7 17.824 -4.018 -8.657 1.00 55.25 O ATOM 0 H SER A 7 16.882 -4.207 -6.375 1.00 14.32 H new ATOM 0 HA SER A 7 18.513 -6.414 -7.422 1.00 65.35 H new ATOM 0 HB2 SER A 7 19.151 -3.483 -7.172 1.00 14.40 H new ATOM 0 HB3 SER A 7 19.763 -4.642 -8.334 1.00 14.40 H new ATOM 0 HG SER A 7 18.108 -3.282 -9.239 1.00 55.25 H new ATOM 115 N CYS A 8 18.763 -5.193 -4.534 1.00 54.32 N ATOM 116 CA CYS A 8 19.329 -5.140 -3.193 1.00 45.04 C ATOM 117 C CYS A 8 20.550 -4.189 -3.083 1.00 42.41 C ATOM 118 O CYS A 8 21.224 -4.103 -2.055 1.00 34.15 O ATOM 119 CB CYS A 8 19.530 -6.547 -2.587 1.00 3.32 C ATOM 120 SG CYS A 8 19.647 -6.565 -0.776 1.00 60.30 S ATOM 0 H CYS A 8 17.787 -4.897 -4.541 1.00 54.32 H new ATOM 0 HA CYS A 8 18.586 -4.670 -2.549 1.00 45.04 H new ATOM 0 HB2 CYS A 8 18.700 -7.184 -2.893 1.00 3.32 H new ATOM 0 HB3 CYS A 8 20.438 -6.984 -3.003 1.00 3.32 H new ATOM 0 HG CYS A 8 18.469 -6.368 -0.263 1.00 60.30 H new ATOM 126 N ASP A 9 20.779 -3.451 -4.158 1.00 63.45 N ATOM 127 CA ASP A 9 21.717 -2.369 -4.206 1.00 33.51 C ATOM 128 C ASP A 9 21.167 -1.298 -3.367 1.00 70.43 C ATOM 129 O ASP A 9 19.974 -1.110 -3.354 1.00 24.32 O ATOM 130 CB ASP A 9 21.775 -1.770 -5.598 1.00 34.11 C ATOM 131 CG ASP A 9 22.452 -2.626 -6.651 1.00 34.34 C ATOM 132 OD1 ASP A 9 23.677 -2.489 -6.832 1.00 20.01 O ATOM 133 OD2 ASP A 9 21.776 -3.405 -7.336 1.00 64.51 O ATOM 0 H ASP A 9 20.295 -3.603 -5.043 1.00 63.45 H new ATOM 0 HA ASP A 9 22.696 -2.734 -3.897 1.00 33.51 H new ATOM 0 HB2 ASP A 9 20.757 -1.559 -5.926 1.00 34.11 H new ATOM 0 HB3 ASP A 9 22.296 -0.814 -5.542 1.00 34.11 H new ATOM 138 N ILE A 10 21.998 -0.570 -2.740 1.00 51.45 N ATOM 139 CA ILE A 10 21.582 0.547 -1.918 1.00 2.40 C ATOM 140 C ILE A 10 20.988 1.691 -2.803 1.00 33.03 C ATOM 141 O ILE A 10 20.261 2.557 -2.325 1.00 71.11 O ATOM 142 CB ILE A 10 22.791 1.042 -1.100 1.00 4.10 C ATOM 143 CG1 ILE A 10 22.402 2.178 -0.147 1.00 55.45 C ATOM 144 CG2 ILE A 10 23.910 1.454 -2.047 1.00 13.32 C ATOM 145 CD1 ILE A 10 23.515 2.612 0.779 1.00 14.31 C ATOM 0 H ILE A 10 23.007 -0.714 -2.767 1.00 51.45 H new ATOM 0 HA ILE A 10 20.796 0.228 -1.233 1.00 2.40 H new ATOM 0 HB ILE A 10 23.149 0.226 -0.473 1.00 4.10 H new ATOM 0 HG12 ILE A 10 22.077 3.036 -0.735 1.00 55.45 H new ATOM 0 HG13 ILE A 10 21.548 1.860 0.452 1.00 55.45 H new ATOM 0 HG21 ILE A 10 24.765 1.804 -1.469 1.00 13.32 H new ATOM 0 HG22 ILE A 10 24.207 0.598 -2.653 1.00 13.32 H new ATOM 0 HG23 ILE A 10 23.559 2.255 -2.698 1.00 13.32 H new ATOM 0 HD11 ILE A 10 23.161 3.419 1.421 1.00 14.31 H new ATOM 0 HD12 ILE A 10 23.826 1.768 1.395 1.00 14.31 H new ATOM 0 HD13 ILE A 10 24.362 2.963 0.190 1.00 14.31 H new ATOM 157 N LYS A 11 21.296 1.661 -4.099 1.00 34.11 N ATOM 158 CA LYS A 11 20.780 2.657 -5.027 1.00 44.03 C ATOM 159 C LYS A 11 19.433 2.239 -5.607 1.00 11.23 C ATOM 160 O LYS A 11 18.660 3.076 -6.052 1.00 43.13 O ATOM 161 CB LYS A 11 21.762 2.923 -6.173 1.00 54.44 C ATOM 162 CG LYS A 11 23.094 3.519 -5.744 1.00 70.23 C ATOM 163 CD LYS A 11 23.998 3.809 -6.947 1.00 3.04 C ATOM 164 CE LYS A 11 23.439 4.911 -7.853 1.00 51.14 C ATOM 165 NZ LYS A 11 23.356 6.230 -7.176 1.00 42.32 N ATOM 0 H LYS A 11 21.899 0.958 -4.526 1.00 34.11 H new ATOM 0 HA LYS A 11 20.649 3.574 -4.453 1.00 44.03 H new ATOM 0 HB2 LYS A 11 21.951 1.986 -6.696 1.00 54.44 H new ATOM 0 HB3 LYS A 11 21.291 3.598 -6.888 1.00 54.44 H new ATOM 0 HG2 LYS A 11 22.919 4.441 -5.190 1.00 70.23 H new ATOM 0 HG3 LYS A 11 23.599 2.831 -5.066 1.00 70.23 H new ATOM 0 HD2 LYS A 11 24.986 4.102 -6.592 1.00 3.04 H new ATOM 0 HD3 LYS A 11 24.126 2.896 -7.529 1.00 3.04 H new ATOM 0 HE2 LYS A 11 24.069 5.002 -8.738 1.00 51.14 H new ATOM 0 HE3 LYS A 11 22.446 4.622 -8.197 1.00 51.14 H new ATOM 0 HZ1 LYS A 11 23.085 6.958 -7.867 1.00 42.32 H new ATOM 0 HZ2 LYS A 11 22.643 6.188 -6.420 1.00 42.32 H new ATOM 0 HZ3 LYS A 11 24.282 6.469 -6.766 1.00 42.32 H new ATOM 179 N LYS A 12 19.155 0.951 -5.607 1.00 44.33 N ATOM 180 CA LYS A 12 17.915 0.449 -6.186 1.00 40.24 C ATOM 181 C LYS A 12 16.962 0.099 -5.074 1.00 32.23 C ATOM 182 O LYS A 12 15.808 0.508 -5.061 1.00 63.10 O ATOM 183 CB LYS A 12 18.179 -0.818 -6.993 1.00 1.13 C ATOM 184 CG LYS A 12 19.307 -0.723 -8.001 1.00 73.44 C ATOM 185 CD LYS A 12 19.061 0.310 -9.074 1.00 23.11 C ATOM 186 CE LYS A 12 20.178 0.265 -10.085 1.00 3.33 C ATOM 187 NZ LYS A 12 20.111 1.369 -11.064 1.00 12.25 N ATOM 0 H LYS A 12 19.764 0.232 -5.216 1.00 44.33 H new ATOM 0 HA LYS A 12 17.497 1.218 -6.835 1.00 40.24 H new ATOM 0 HB2 LYS A 12 18.401 -1.630 -6.300 1.00 1.13 H new ATOM 0 HB3 LYS A 12 17.265 -1.090 -7.521 1.00 1.13 H new ATOM 0 HG2 LYS A 12 20.233 -0.481 -7.479 1.00 73.44 H new ATOM 0 HG3 LYS A 12 19.450 -1.697 -8.469 1.00 73.44 H new ATOM 0 HD2 LYS A 12 18.106 0.120 -9.564 1.00 23.11 H new ATOM 0 HD3 LYS A 12 18.999 1.303 -8.629 1.00 23.11 H new ATOM 0 HE2 LYS A 12 21.135 0.305 -9.564 1.00 3.33 H new ATOM 0 HE3 LYS A 12 20.144 -0.687 -10.615 1.00 3.33 H new ATOM 0 HZ1 LYS A 12 20.903 1.288 -11.734 1.00 12.25 H new ATOM 0 HZ2 LYS A 12 19.211 1.318 -11.583 1.00 12.25 H new ATOM 0 HZ3 LYS A 12 20.172 2.280 -10.565 1.00 12.25 H new ATOM 201 N GLU A 13 17.461 -0.687 -4.174 1.00 13.13 N ATOM 202 CA GLU A 13 16.761 -1.136 -3.067 1.00 45.54 C ATOM 203 C GLU A 13 17.248 -0.429 -1.793 1.00 21.15 C ATOM 204 O GLU A 13 17.954 0.588 -1.863 1.00 10.31 O ATOM 205 CB GLU A 13 16.974 -2.615 -2.956 1.00 35.03 C ATOM 206 CG GLU A 13 15.687 -3.330 -3.074 1.00 43.20 C ATOM 207 CD GLU A 13 14.735 -2.801 -2.070 1.00 62.03 C ATOM 208 OE1 GLU A 13 14.872 -3.154 -0.899 1.00 14.01 O ATOM 209 OE2 GLU A 13 13.917 -1.942 -2.434 1.00 72.40 O ATOM 0 H GLU A 13 18.418 -1.037 -4.216 1.00 13.13 H new ATOM 0 HA GLU A 13 15.700 -0.913 -3.181 1.00 45.54 H new ATOM 0 HB2 GLU A 13 17.657 -2.950 -3.737 1.00 35.03 H new ATOM 0 HB3 GLU A 13 17.442 -2.851 -2.000 1.00 35.03 H new ATOM 0 HG2 GLU A 13 15.280 -3.206 -4.078 1.00 43.20 H new ATOM 0 HG3 GLU A 13 15.837 -4.399 -2.921 1.00 43.20 H new ATOM 216 N GLY A 14 16.871 -0.949 -0.650 1.00 0.31 N ATOM 217 CA GLY A 14 17.314 -0.391 0.599 1.00 73.23 C ATOM 218 C GLY A 14 16.148 0.116 1.376 1.00 22.21 C ATOM 219 O GLY A 14 16.088 1.303 1.737 1.00 64.40 O ATOM 0 H GLY A 14 16.257 -1.759 -0.562 1.00 0.31 H new ATOM 0 HA2 GLY A 14 17.844 -1.148 1.177 1.00 73.23 H new ATOM 0 HA3 GLY A 14 18.018 0.420 0.414 1.00 73.23 H new ATOM 223 N LYS A 15 15.255 -0.796 1.683 1.00 31.24 N ATOM 224 CA LYS A 15 13.945 -0.504 2.259 1.00 1.23 C ATOM 225 C LYS A 15 13.194 -1.855 2.318 1.00 62.02 C ATOM 226 O LYS A 15 13.765 -2.855 1.909 1.00 74.13 O ATOM 227 CB LYS A 15 13.197 0.488 1.317 1.00 74.33 C ATOM 228 CG LYS A 15 12.789 -0.138 0.000 1.00 60.32 C ATOM 229 CD LYS A 15 12.299 0.859 -1.033 1.00 24.33 C ATOM 230 CE LYS A 15 13.447 1.634 -1.641 1.00 41.24 C ATOM 231 NZ LYS A 15 12.996 2.495 -2.751 1.00 22.44 N ATOM 0 H LYS A 15 15.416 -1.793 1.538 1.00 31.24 H new ATOM 0 HA LYS A 15 14.015 -0.053 3.249 1.00 1.23 H new ATOM 0 HB2 LYS A 15 12.308 0.863 1.825 1.00 74.33 H new ATOM 0 HB3 LYS A 15 13.838 1.347 1.121 1.00 74.33 H new ATOM 0 HG2 LYS A 15 13.640 -0.682 -0.411 1.00 60.32 H new ATOM 0 HG3 LYS A 15 12.002 -0.869 0.186 1.00 60.32 H new ATOM 0 HD2 LYS A 15 11.756 0.334 -1.819 1.00 24.33 H new ATOM 0 HD3 LYS A 15 11.597 1.551 -0.568 1.00 24.33 H new ATOM 0 HE2 LYS A 15 13.919 2.247 -0.873 1.00 41.24 H new ATOM 0 HE3 LYS A 15 14.204 0.939 -2.004 1.00 41.24 H new ATOM 0 HZ1 LYS A 15 13.810 3.011 -3.143 1.00 22.44 H new ATOM 0 HZ2 LYS A 15 12.568 1.907 -3.494 1.00 22.44 H new ATOM 0 HZ3 LYS A 15 12.292 3.175 -2.399 1.00 22.44 H new ATOM 245 N PRO A 16 11.959 -1.938 2.875 1.00 42.45 N ATOM 246 CA PRO A 16 11.174 -3.186 2.850 1.00 21.10 C ATOM 247 C PRO A 16 10.539 -3.444 1.485 1.00 63.51 C ATOM 248 O PRO A 16 9.611 -2.735 1.069 1.00 3.52 O ATOM 249 CB PRO A 16 10.079 -2.963 3.911 1.00 32.21 C ATOM 250 CG PRO A 16 10.435 -1.676 4.589 1.00 73.21 C ATOM 251 CD PRO A 16 11.248 -0.889 3.607 1.00 25.13 C ATOM 0 HA PRO A 16 11.802 -4.055 3.049 1.00 21.10 H new ATOM 0 HB2 PRO A 16 9.093 -2.904 3.451 1.00 32.21 H new ATOM 0 HB3 PRO A 16 10.050 -3.787 4.624 1.00 32.21 H new ATOM 0 HG2 PRO A 16 9.538 -1.128 4.877 1.00 73.21 H new ATOM 0 HG3 PRO A 16 11.002 -1.862 5.501 1.00 73.21 H new ATOM 0 HD2 PRO A 16 10.620 -0.289 2.949 1.00 25.13 H new ATOM 0 HD3 PRO A 16 11.935 -0.204 4.105 1.00 25.13 H new ATOM 259 N CYS A 17 11.038 -4.434 0.806 1.00 60.13 N ATOM 260 CA CYS A 17 10.567 -4.807 -0.489 1.00 13.50 C ATOM 261 C CYS A 17 10.466 -6.336 -0.626 1.00 54.53 C ATOM 262 O CYS A 17 10.253 -7.040 0.380 1.00 55.50 O ATOM 263 CB CYS A 17 11.445 -4.171 -1.562 1.00 51.45 C ATOM 264 SG CYS A 17 11.220 -2.402 -1.695 1.00 13.40 S ATOM 0 H CYS A 17 11.802 -5.017 1.148 1.00 60.13 H new ATOM 0 HA CYS A 17 9.555 -4.427 -0.627 1.00 13.50 H new ATOM 0 HB2 CYS A 17 12.491 -4.382 -1.340 1.00 51.45 H new ATOM 0 HB3 CYS A 17 11.224 -4.633 -2.524 1.00 51.45 H new ATOM 0 HG CYS A 17 12.338 -1.849 -2.061 1.00 13.40 H new ATOM 270 N LYS A 18 10.586 -6.828 -1.869 1.00 53.30 N ATOM 271 CA LYS A 18 10.349 -8.211 -2.227 1.00 2.03 C ATOM 272 C LYS A 18 11.545 -8.820 -2.964 1.00 63.11 C ATOM 273 O LYS A 18 11.930 -8.310 -3.989 1.00 55.02 O ATOM 274 CB LYS A 18 9.089 -8.293 -3.098 1.00 0.31 C ATOM 275 CG LYS A 18 9.110 -7.647 -4.502 1.00 33.14 C ATOM 276 CD LYS A 18 9.350 -6.104 -4.561 1.00 52.32 C ATOM 277 CE LYS A 18 10.815 -5.714 -4.947 1.00 5.23 C ATOM 278 NZ LYS A 18 11.183 -6.284 -6.268 1.00 40.42 N ATOM 0 H LYS A 18 10.858 -6.250 -2.664 1.00 53.30 H new ATOM 0 HA LYS A 18 10.208 -8.786 -1.312 1.00 2.03 H new ATOM 0 HB2 LYS A 18 8.843 -9.347 -3.224 1.00 0.31 H new ATOM 0 HB3 LYS A 18 8.271 -7.839 -2.538 1.00 0.31 H new ATOM 0 HG2 LYS A 18 9.888 -8.135 -5.089 1.00 33.14 H new ATOM 0 HG3 LYS A 18 8.159 -7.862 -4.990 1.00 33.14 H new ATOM 0 HD2 LYS A 18 8.663 -5.665 -5.285 1.00 52.32 H new ATOM 0 HD3 LYS A 18 9.111 -5.670 -3.590 1.00 52.32 H new ATOM 0 HE2 LYS A 18 10.912 -4.629 -4.975 1.00 5.23 H new ATOM 0 HE3 LYS A 18 11.505 -6.076 -4.185 1.00 5.23 H new ATOM 0 HZ1 LYS A 18 11.648 -5.554 -6.844 1.00 40.42 H new ATOM 0 HZ2 LYS A 18 11.833 -7.084 -6.132 1.00 40.42 H new ATOM 0 HZ3 LYS A 18 10.325 -6.614 -6.755 1.00 40.42 H new ATOM 292 N PRO A 19 12.135 -9.932 -2.486 1.00 74.51 N ATOM 293 CA PRO A 19 13.343 -10.505 -3.085 1.00 75.42 C ATOM 294 C PRO A 19 13.054 -11.194 -4.410 1.00 72.14 C ATOM 295 O PRO A 19 12.030 -10.951 -5.052 1.00 50.14 O ATOM 296 CB PRO A 19 13.787 -11.554 -2.059 1.00 3.50 C ATOM 297 CG PRO A 19 12.944 -11.325 -0.875 1.00 30.33 C ATOM 298 CD PRO A 19 11.677 -10.763 -1.396 1.00 23.14 C ATOM 0 HA PRO A 19 14.088 -9.738 -3.298 1.00 75.42 H new ATOM 0 HB2 PRO A 19 13.653 -12.564 -2.447 1.00 3.50 H new ATOM 0 HB3 PRO A 19 14.844 -11.443 -1.816 1.00 3.50 H new ATOM 0 HG2 PRO A 19 12.768 -12.254 -0.333 1.00 30.33 H new ATOM 0 HG3 PRO A 19 13.423 -10.636 -0.179 1.00 30.33 H new ATOM 0 HD2 PRO A 19 10.996 -11.543 -1.737 1.00 23.14 H new ATOM 0 HD3 PRO A 19 11.147 -10.185 -0.639 1.00 23.14 H new ATOM 306 N LYS A 20 13.944 -12.044 -4.817 1.00 32.23 N ATOM 307 CA LYS A 20 13.788 -12.763 -6.046 1.00 12.44 C ATOM 308 C LYS A 20 13.584 -14.239 -5.768 1.00 44.43 C ATOM 309 O LYS A 20 14.208 -15.098 -6.390 1.00 41.50 O ATOM 310 CB LYS A 20 14.981 -12.505 -6.972 1.00 42.13 C ATOM 311 CG LYS A 20 15.089 -11.051 -7.406 1.00 55.14 C ATOM 312 CD LYS A 20 16.282 -10.805 -8.302 1.00 10.32 C ATOM 313 CE LYS A 20 16.320 -9.355 -8.747 1.00 13.10 C ATOM 314 NZ LYS A 20 17.484 -9.057 -9.595 1.00 42.30 N ATOM 0 H LYS A 20 14.801 -12.260 -4.307 1.00 32.23 H new ATOM 0 HA LYS A 20 12.898 -12.404 -6.563 1.00 12.44 H new ATOM 0 HB2 LYS A 20 15.900 -12.796 -6.463 1.00 42.13 H new ATOM 0 HB3 LYS A 20 14.892 -13.137 -7.856 1.00 42.13 H new ATOM 0 HG2 LYS A 20 14.178 -10.762 -7.931 1.00 55.14 H new ATOM 0 HG3 LYS A 20 15.163 -10.416 -6.523 1.00 55.14 H new ATOM 0 HD2 LYS A 20 17.201 -11.053 -7.771 1.00 10.32 H new ATOM 0 HD3 LYS A 20 16.231 -11.458 -9.173 1.00 10.32 H new ATOM 0 HE2 LYS A 20 15.407 -9.122 -9.294 1.00 13.10 H new ATOM 0 HE3 LYS A 20 16.339 -8.709 -7.869 1.00 13.10 H new ATOM 0 HZ1 LYS A 20 17.464 -8.055 -9.872 1.00 42.30 H new ATOM 0 HZ2 LYS A 20 18.358 -9.253 -9.066 1.00 42.30 H new ATOM 0 HZ3 LYS A 20 17.454 -9.653 -10.447 1.00 42.30 H new ATOM 328 N GLY A 21 12.719 -14.520 -4.815 1.00 42.34 N ATOM 329 CA GLY A 21 12.376 -15.881 -4.495 1.00 61.01 C ATOM 330 C GLY A 21 13.232 -16.464 -3.398 1.00 73.53 C ATOM 331 O GLY A 21 13.969 -17.431 -3.627 1.00 24.01 O ATOM 0 H GLY A 21 12.242 -13.818 -4.250 1.00 42.34 H new ATOM 0 HA2 GLY A 21 11.330 -15.924 -4.193 1.00 61.01 H new ATOM 0 HA3 GLY A 21 12.475 -16.495 -5.390 1.00 61.01 H new ATOM 335 N GLU A 22 13.160 -15.904 -2.215 1.00 51.54 N ATOM 336 CA GLU A 22 13.925 -16.442 -1.116 1.00 3.22 C ATOM 337 C GLU A 22 13.064 -16.644 0.119 1.00 55.11 C ATOM 338 O GLU A 22 12.066 -15.943 0.337 1.00 41.44 O ATOM 339 CB GLU A 22 15.154 -15.587 -0.786 1.00 64.21 C ATOM 340 CG GLU A 22 14.869 -14.243 -0.168 1.00 34.05 C ATOM 341 CD GLU A 22 16.136 -13.515 0.174 1.00 53.24 C ATOM 342 OE1 GLU A 22 16.907 -13.185 -0.753 1.00 62.53 O ATOM 343 OE2 GLU A 22 16.412 -13.300 1.369 1.00 44.21 O ATOM 0 H GLU A 22 12.589 -15.089 -1.990 1.00 51.54 H new ATOM 0 HA GLU A 22 14.286 -17.417 -1.442 1.00 3.22 H new ATOM 0 HB2 GLU A 22 15.794 -16.150 -0.107 1.00 64.21 H new ATOM 0 HB3 GLU A 22 15.722 -15.431 -1.703 1.00 64.21 H new ATOM 0 HG2 GLU A 22 14.278 -13.642 -0.859 1.00 34.05 H new ATOM 0 HG3 GLU A 22 14.270 -14.375 0.733 1.00 34.05 H new ATOM 350 N LYS A 23 13.444 -17.613 0.900 1.00 34.32 N ATOM 351 CA LYS A 23 12.783 -17.930 2.145 1.00 3.03 C ATOM 352 C LYS A 23 13.740 -17.632 3.290 1.00 71.14 C ATOM 353 O LYS A 23 13.432 -17.866 4.468 1.00 70.32 O ATOM 354 CB LYS A 23 12.387 -19.406 2.158 1.00 64.34 C ATOM 355 CG LYS A 23 11.496 -19.807 0.995 1.00 4.54 C ATOM 356 CD LYS A 23 11.220 -21.293 0.995 1.00 4.44 C ATOM 357 CE LYS A 23 10.421 -21.699 -0.228 1.00 5.21 C ATOM 358 NZ LYS A 23 10.229 -23.161 -0.297 1.00 74.31 N ATOM 0 H LYS A 23 14.236 -18.220 0.691 1.00 34.32 H new ATOM 0 HA LYS A 23 11.880 -17.329 2.255 1.00 3.03 H new ATOM 0 HB2 LYS A 23 13.290 -20.016 2.140 1.00 64.34 H new ATOM 0 HB3 LYS A 23 11.872 -19.627 3.093 1.00 64.34 H new ATOM 0 HG2 LYS A 23 10.554 -19.261 1.052 1.00 4.54 H new ATOM 0 HG3 LYS A 23 11.972 -19.524 0.056 1.00 4.54 H new ATOM 0 HD2 LYS A 23 12.162 -21.841 1.016 1.00 4.44 H new ATOM 0 HD3 LYS A 23 10.673 -21.565 1.898 1.00 4.44 H new ATOM 0 HE2 LYS A 23 9.449 -21.205 -0.208 1.00 5.21 H new ATOM 0 HE3 LYS A 23 10.934 -21.357 -1.127 1.00 5.21 H new ATOM 0 HZ1 LYS A 23 9.678 -23.399 -1.147 1.00 74.31 H new ATOM 0 HZ2 LYS A 23 11.156 -23.631 -0.342 1.00 74.31 H new ATOM 0 HZ3 LYS A 23 9.717 -23.484 0.549 1.00 74.31 H new ATOM 372 N LYS A 24 14.907 -17.106 2.919 1.00 24.24 N ATOM 373 CA LYS A 24 15.972 -16.738 3.847 1.00 12.43 C ATOM 374 C LYS A 24 15.474 -15.605 4.730 1.00 61.41 C ATOM 375 O LYS A 24 15.854 -15.465 5.896 1.00 51.14 O ATOM 376 CB LYS A 24 17.192 -16.276 3.036 1.00 71.25 C ATOM 377 CG LYS A 24 18.490 -16.173 3.815 1.00 71.05 C ATOM 378 CD LYS A 24 18.906 -17.537 4.334 1.00 3.43 C ATOM 379 CE LYS A 24 20.300 -17.526 4.921 1.00 60.25 C ATOM 380 NZ LYS A 24 20.431 -16.637 6.098 1.00 70.35 N ATOM 0 H LYS A 24 15.142 -16.921 1.944 1.00 24.24 H new ATOM 0 HA LYS A 24 16.253 -17.587 4.470 1.00 12.43 H new ATOM 0 HB2 LYS A 24 17.339 -16.968 2.207 1.00 71.25 H new ATOM 0 HB3 LYS A 24 16.970 -15.301 2.602 1.00 71.25 H new ATOM 0 HG2 LYS A 24 19.274 -15.766 3.176 1.00 71.05 H new ATOM 0 HG3 LYS A 24 18.367 -15.482 4.649 1.00 71.05 H new ATOM 0 HD2 LYS A 24 18.197 -17.866 5.093 1.00 3.43 H new ATOM 0 HD3 LYS A 24 18.862 -18.262 3.521 1.00 3.43 H new ATOM 0 HE2 LYS A 24 20.574 -18.541 5.208 1.00 60.25 H new ATOM 0 HE3 LYS A 24 21.007 -17.210 4.154 1.00 60.25 H new ATOM 0 HZ1 LYS A 24 21.403 -16.686 6.464 1.00 70.35 H new ATOM 0 HZ2 LYS A 24 20.215 -15.658 5.820 1.00 70.35 H new ATOM 0 HZ3 LYS A 24 19.767 -16.941 6.838 1.00 70.35 H new ATOM 394 N CYS A 25 14.620 -14.820 4.149 1.00 24.43 N ATOM 395 CA CYS A 25 13.959 -13.747 4.796 1.00 23.41 C ATOM 396 C CYS A 25 12.471 -13.983 4.563 1.00 60.24 C ATOM 397 O CYS A 25 12.101 -14.525 3.520 1.00 12.31 O ATOM 398 CB CYS A 25 14.418 -12.430 4.166 1.00 2.15 C ATOM 399 SG CYS A 25 16.211 -12.225 4.109 1.00 41.23 S ATOM 0 H CYS A 25 14.359 -14.921 3.168 1.00 24.43 H new ATOM 0 HA CYS A 25 14.178 -13.693 5.862 1.00 23.41 H new ATOM 0 HB2 CYS A 25 14.024 -12.368 3.152 1.00 2.15 H new ATOM 0 HB3 CYS A 25 13.986 -11.601 4.727 1.00 2.15 H new ATOM 0 HG CYS A 25 16.586 -12.025 2.880 1.00 41.23 H new ATOM 405 N THR A 26 11.630 -13.674 5.516 1.00 24.42 N ATOM 406 CA THR A 26 10.207 -13.884 5.359 1.00 21.24 C ATOM 407 C THR A 26 9.408 -12.699 5.934 1.00 12.23 C ATOM 408 O THR A 26 9.768 -12.143 6.981 1.00 33.32 O ATOM 409 CB THR A 26 9.789 -15.214 6.042 1.00 21.41 C ATOM 410 OG1 THR A 26 10.628 -16.274 5.545 1.00 22.10 O ATOM 411 CG2 THR A 26 8.343 -15.560 5.729 1.00 3.31 C ATOM 0 H THR A 26 11.904 -13.274 6.414 1.00 24.42 H new ATOM 0 HA THR A 26 9.981 -13.951 4.295 1.00 21.24 H new ATOM 0 HB THR A 26 9.898 -15.098 7.120 1.00 21.41 H new ATOM 0 HG1 THR A 26 10.374 -17.119 5.971 1.00 22.10 H new ATOM 0 HG21 THR A 26 8.078 -16.496 6.221 1.00 3.31 H new ATOM 0 HG22 THR A 26 7.692 -14.764 6.090 1.00 3.31 H new ATOM 0 HG23 THR A 26 8.220 -15.669 4.651 1.00 3.31 H new ATOM 419 N GLY A 27 8.373 -12.297 5.209 1.00 71.21 N ATOM 420 CA GLY A 27 7.503 -11.232 5.641 1.00 72.20 C ATOM 421 C GLY A 27 7.793 -9.951 4.911 1.00 62.42 C ATOM 422 O GLY A 27 7.280 -9.719 3.816 1.00 12.23 O ATOM 0 H GLY A 27 8.120 -12.704 4.308 1.00 71.21 H new ATOM 0 HA2 GLY A 27 6.465 -11.519 5.475 1.00 72.20 H new ATOM 0 HA3 GLY A 27 7.623 -11.076 6.713 1.00 72.20 H new ATOM 426 N GLY A 28 8.615 -9.146 5.499 1.00 2.42 N ATOM 427 CA GLY A 28 9.012 -7.905 4.910 1.00 21.44 C ATOM 428 C GLY A 28 10.467 -7.967 4.661 1.00 63.50 C ATOM 429 O GLY A 28 11.257 -8.057 5.607 1.00 40.42 O ATOM 0 H GLY A 28 9.035 -9.331 6.410 1.00 2.42 H new ATOM 0 HA2 GLY A 28 8.472 -7.735 3.979 1.00 21.44 H new ATOM 0 HA3 GLY A 28 8.773 -7.074 5.573 1.00 21.44 H new ATOM 433 N TRP A 29 10.838 -7.973 3.428 1.00 12.02 N ATOM 434 CA TRP A 29 12.175 -8.192 3.058 1.00 22.11 C ATOM 435 C TRP A 29 12.900 -6.878 2.829 1.00 21.34 C ATOM 436 O TRP A 29 12.795 -6.278 1.776 1.00 32.14 O ATOM 437 CB TRP A 29 12.135 -9.025 1.814 1.00 34.21 C ATOM 438 CG TRP A 29 11.243 -10.242 1.959 1.00 44.04 C ATOM 439 CD1 TRP A 29 11.542 -11.334 2.641 1.00 55.21 C ATOM 440 CD2 TRP A 29 9.908 -10.464 1.423 1.00 50.10 C ATOM 441 NE1 TRP A 29 10.558 -12.278 2.514 1.00 30.03 N ATOM 442 CE2 TRP A 29 9.538 -11.762 1.787 1.00 31.54 C ATOM 443 CE3 TRP A 29 9.015 -9.713 0.658 1.00 12.04 C ATOM 444 CZ2 TRP A 29 8.324 -12.327 1.420 1.00 12.11 C ATOM 445 CZ3 TRP A 29 7.807 -10.274 0.299 1.00 54.34 C ATOM 446 CH2 TRP A 29 7.475 -11.570 0.677 1.00 74.32 C ATOM 0 H TRP A 29 10.204 -7.823 2.643 1.00 12.02 H new ATOM 0 HA TRP A 29 12.726 -8.703 3.847 1.00 22.11 H new ATOM 0 HB2 TRP A 29 11.780 -8.415 0.983 1.00 34.21 H new ATOM 0 HB3 TRP A 29 13.146 -9.347 1.564 1.00 34.21 H new ATOM 0 HD1 TRP A 29 12.443 -11.465 3.222 1.00 55.21 H new ATOM 0 HE1 TRP A 29 10.588 -13.220 2.905 1.00 30.03 H new ATOM 0 HE3 TRP A 29 9.266 -8.708 0.352 1.00 12.04 H new ATOM 0 HZ2 TRP A 29 8.064 -13.333 1.715 1.00 12.11 H new ATOM 0 HZ3 TRP A 29 7.107 -9.696 -0.286 1.00 54.34 H new ATOM 0 HH2 TRP A 29 6.524 -11.983 0.374 1.00 74.32 H new ATOM 457 N ARG A 30 13.589 -6.411 3.831 1.00 3.24 N ATOM 458 CA ARG A 30 14.278 -5.147 3.736 1.00 43.50 C ATOM 459 C ARG A 30 15.686 -5.308 3.257 1.00 11.54 C ATOM 460 O ARG A 30 16.469 -5.978 3.899 1.00 44.13 O ATOM 461 CB ARG A 30 14.353 -4.436 5.090 1.00 72.13 C ATOM 462 CG ARG A 30 13.039 -4.017 5.696 1.00 75.04 C ATOM 463 CD ARG A 30 13.266 -3.162 6.934 1.00 54.24 C ATOM 464 NE ARG A 30 14.117 -1.986 6.639 1.00 55.33 N ATOM 465 CZ ARG A 30 14.026 -0.784 7.234 1.00 1.43 C ATOM 466 NH1 ARG A 30 13.015 -0.512 8.056 1.00 63.21 N ATOM 467 NH2 ARG A 30 14.927 0.155 6.965 1.00 22.14 N ATOM 0 H ARG A 30 13.691 -6.886 4.728 1.00 3.24 H new ATOM 0 HA ARG A 30 13.698 -4.560 3.024 1.00 43.50 H new ATOM 0 HB2 ARG A 30 14.861 -5.094 5.795 1.00 72.13 H new ATOM 0 HB3 ARG A 30 14.976 -3.549 4.977 1.00 72.13 H new ATOM 0 HG2 ARG A 30 12.457 -3.458 4.963 1.00 75.04 H new ATOM 0 HG3 ARG A 30 12.456 -4.900 5.959 1.00 75.04 H new ATOM 0 HD2 ARG A 30 12.306 -2.827 7.326 1.00 54.24 H new ATOM 0 HD3 ARG A 30 13.735 -3.765 7.712 1.00 54.24 H new ATOM 0 HE ARG A 30 14.834 -2.098 5.922 1.00 55.33 H new ATOM 0 HH11 ARG A 30 12.302 -1.218 8.238 1.00 63.21 H new ATOM 0 HH12 ARG A 30 12.953 0.403 8.503 1.00 63.21 H new ATOM 0 HH21 ARG A 30 15.684 -0.038 6.309 1.00 22.14 H new ATOM 0 HH22 ARG A 30 14.861 1.068 7.414 1.00 22.14 H new ATOM 481 N CYS A 31 16.029 -4.708 2.153 1.00 31.10 N ATOM 482 CA CYS A 31 17.422 -4.630 1.827 1.00 2.04 C ATOM 483 C CYS A 31 18.002 -3.594 2.726 1.00 54.51 C ATOM 484 O CYS A 31 17.536 -2.444 2.734 1.00 51.34 O ATOM 485 CB CYS A 31 17.687 -4.241 0.380 1.00 32.44 C ATOM 486 SG CYS A 31 17.091 -5.409 -0.811 1.00 71.52 S ATOM 0 H CYS A 31 15.388 -4.280 1.485 1.00 31.10 H new ATOM 0 HA CYS A 31 17.871 -5.615 1.958 1.00 2.04 H new ATOM 0 HB2 CYS A 31 17.224 -3.274 0.186 1.00 32.44 H new ATOM 0 HB3 CYS A 31 18.761 -4.114 0.241 1.00 32.44 H new ATOM 0 HG CYS A 31 16.224 -6.198 -0.249 1.00 71.52 H new ATOM 492 N LYS A 32 18.914 -4.001 3.547 1.00 3.33 N ATOM 493 CA LYS A 32 19.584 -3.100 4.408 1.00 43.42 C ATOM 494 C LYS A 32 21.058 -3.262 4.205 1.00 61.10 C ATOM 495 O LYS A 32 21.658 -4.225 4.710 1.00 72.53 O ATOM 496 CB LYS A 32 19.189 -3.303 5.877 1.00 61.03 C ATOM 497 CG LYS A 32 19.890 -2.329 6.825 1.00 15.22 C ATOM 498 CD LYS A 32 19.429 -2.476 8.268 1.00 61.43 C ATOM 499 CE LYS A 32 17.971 -2.077 8.459 1.00 3.51 C ATOM 500 NZ LYS A 32 17.566 -2.153 9.876 1.00 43.55 N ATOM 0 H LYS A 32 19.212 -4.973 3.635 1.00 3.33 H new ATOM 0 HA LYS A 32 19.289 -2.080 4.160 1.00 43.42 H new ATOM 0 HB2 LYS A 32 18.110 -3.185 5.977 1.00 61.03 H new ATOM 0 HB3 LYS A 32 19.427 -4.325 6.174 1.00 61.03 H new ATOM 0 HG2 LYS A 32 20.967 -2.491 6.774 1.00 15.22 H new ATOM 0 HG3 LYS A 32 19.705 -1.308 6.491 1.00 15.22 H new ATOM 0 HD2 LYS A 32 19.564 -3.510 8.585 1.00 61.43 H new ATOM 0 HD3 LYS A 32 20.058 -1.861 8.911 1.00 61.43 H new ATOM 0 HE2 LYS A 32 17.820 -1.062 8.091 1.00 3.51 H new ATOM 0 HE3 LYS A 32 17.334 -2.730 7.863 1.00 3.51 H new ATOM 0 HZ1 LYS A 32 16.568 -1.875 9.967 1.00 43.55 H new ATOM 0 HZ2 LYS A 32 17.686 -3.127 10.220 1.00 43.55 H new ATOM 0 HZ3 LYS A 32 18.158 -1.511 10.441 1.00 43.55 H new ATOM 514 N ILE A 33 21.599 -2.354 3.384 1.00 42.32 N ATOM 515 CA ILE A 33 23.029 -2.218 2.986 1.00 15.34 C ATOM 516 C ILE A 33 23.757 -3.479 2.497 1.00 74.42 C ATOM 517 O ILE A 33 24.259 -3.509 1.376 1.00 74.35 O ATOM 518 CB ILE A 33 23.922 -1.408 3.981 1.00 21.14 C ATOM 519 CG1 ILE A 33 23.876 -1.973 5.414 1.00 43.32 C ATOM 520 CG2 ILE A 33 23.529 0.057 3.962 1.00 32.12 C ATOM 521 CD1 ILE A 33 24.814 -1.284 6.378 1.00 34.13 C ATOM 0 H ILE A 33 21.020 -1.640 2.943 1.00 42.32 H new ATOM 0 HA ILE A 33 22.897 -1.614 2.089 1.00 15.34 H new ATOM 0 HB ILE A 33 24.954 -1.505 3.644 1.00 21.14 H new ATOM 0 HG12 ILE A 33 22.857 -1.891 5.793 1.00 43.32 H new ATOM 0 HG13 ILE A 33 24.120 -3.035 5.383 1.00 43.32 H new ATOM 0 HG21 ILE A 33 24.158 0.611 4.659 1.00 32.12 H new ATOM 0 HG22 ILE A 33 23.662 0.456 2.957 1.00 32.12 H new ATOM 0 HG23 ILE A 33 22.484 0.157 4.257 1.00 32.12 H new ATOM 0 HD11 ILE A 33 24.722 -1.740 7.364 1.00 34.13 H new ATOM 0 HD12 ILE A 33 25.840 -1.388 6.025 1.00 34.13 H new ATOM 0 HD13 ILE A 33 24.558 -0.226 6.442 1.00 34.13 H new ATOM 533 N LYS A 34 23.821 -4.493 3.302 1.00 64.11 N ATOM 534 CA LYS A 34 24.590 -5.660 2.969 1.00 62.33 C ATOM 535 C LYS A 34 23.709 -6.821 2.539 1.00 1.44 C ATOM 536 O LYS A 34 24.044 -7.547 1.598 1.00 64.54 O ATOM 537 CB LYS A 34 25.455 -6.094 4.160 1.00 64.44 C ATOM 538 CG LYS A 34 26.382 -5.013 4.727 1.00 2.13 C ATOM 539 CD LYS A 34 27.341 -4.448 3.688 1.00 24.11 C ATOM 540 CE LYS A 34 28.287 -5.501 3.131 1.00 3.42 C ATOM 541 NZ LYS A 34 29.201 -4.925 2.127 1.00 33.33 N ATOM 0 H LYS A 34 23.347 -4.540 4.204 1.00 64.11 H new ATOM 0 HA LYS A 34 25.229 -5.388 2.129 1.00 62.33 H new ATOM 0 HB2 LYS A 34 24.798 -6.440 4.958 1.00 64.44 H new ATOM 0 HB3 LYS A 34 26.062 -6.946 3.855 1.00 64.44 H new ATOM 0 HG2 LYS A 34 25.779 -4.202 5.136 1.00 2.13 H new ATOM 0 HG3 LYS A 34 26.956 -5.431 5.554 1.00 2.13 H new ATOM 0 HD2 LYS A 34 26.768 -4.011 2.870 1.00 24.11 H new ATOM 0 HD3 LYS A 34 27.923 -3.643 4.136 1.00 24.11 H new ATOM 0 HE2 LYS A 34 28.866 -5.939 3.944 1.00 3.42 H new ATOM 0 HE3 LYS A 34 27.710 -6.308 2.680 1.00 3.42 H new ATOM 0 HZ1 LYS A 34 29.833 -5.668 1.766 1.00 33.33 H new ATOM 0 HZ2 LYS A 34 28.648 -4.529 1.340 1.00 33.33 H new ATOM 0 HZ3 LYS A 34 29.768 -4.171 2.565 1.00 33.33 H new ATOM 555 N LEU A 35 22.586 -7.001 3.197 1.00 45.42 N ATOM 556 CA LEU A 35 21.775 -8.182 2.944 1.00 13.10 C ATOM 557 C LEU A 35 20.310 -7.894 3.007 1.00 64.03 C ATOM 558 O LEU A 35 19.877 -6.761 3.287 1.00 34.51 O ATOM 559 CB LEU A 35 22.082 -9.291 3.979 1.00 12.00 C ATOM 560 CG LEU A 35 23.467 -9.915 3.941 1.00 14.44 C ATOM 561 CD1 LEU A 35 23.680 -10.794 5.157 1.00 13.11 C ATOM 562 CD2 LEU A 35 23.662 -10.733 2.675 1.00 1.23 C ATOM 0 H LEU A 35 22.214 -6.361 3.899 1.00 45.42 H new ATOM 0 HA LEU A 35 22.031 -8.510 1.936 1.00 13.10 H new ATOM 0 HB2 LEU A 35 21.926 -8.876 4.975 1.00 12.00 H new ATOM 0 HB3 LEU A 35 21.349 -10.087 3.848 1.00 12.00 H new ATOM 0 HG LEU A 35 24.200 -9.108 3.947 1.00 14.44 H new ATOM 0 HD11 LEU A 35 24.676 -11.235 5.117 1.00 13.11 H new ATOM 0 HD12 LEU A 35 23.585 -10.193 6.061 1.00 13.11 H new ATOM 0 HD13 LEU A 35 22.932 -11.587 5.168 1.00 13.11 H new ATOM 0 HD21 LEU A 35 24.661 -11.168 2.673 1.00 1.23 H new ATOM 0 HD22 LEU A 35 22.919 -11.530 2.639 1.00 1.23 H new ATOM 0 HD23 LEU A 35 23.546 -10.088 1.804 1.00 1.23 H new ATOM 574 N CYS A 36 19.574 -8.937 2.750 1.00 50.20 N ATOM 575 CA CYS A 36 18.150 -8.959 2.885 1.00 22.23 C ATOM 576 C CYS A 36 17.890 -9.209 4.343 1.00 60.32 C ATOM 577 O CYS A 36 18.459 -10.148 4.935 1.00 1.01 O ATOM 578 CB CYS A 36 17.552 -10.096 2.029 1.00 23.11 C ATOM 579 SG CYS A 36 15.760 -10.318 2.128 1.00 40.21 S ATOM 0 H CYS A 36 19.964 -9.824 2.430 1.00 50.20 H new ATOM 0 HA CYS A 36 17.694 -8.028 2.548 1.00 22.23 H new ATOM 0 HB2 CYS A 36 17.817 -9.915 0.987 1.00 23.11 H new ATOM 0 HB3 CYS A 36 18.029 -11.031 2.322 1.00 23.11 H new ATOM 0 HG CYS A 36 15.451 -10.847 3.274 1.00 40.21 H new ATOM 585 N LEU A 37 17.132 -8.373 4.931 1.00 63.24 N ATOM 586 CA LEU A 37 16.838 -8.449 6.289 1.00 72.13 C ATOM 587 C LEU A 37 15.353 -8.517 6.483 1.00 22.34 C ATOM 588 O LEU A 37 14.632 -7.575 6.142 1.00 41.53 O ATOM 589 CB LEU A 37 17.419 -7.229 6.995 1.00 13.34 C ATOM 590 CG LEU A 37 17.085 -7.086 8.466 1.00 22.31 C ATOM 591 CD1 LEU A 37 17.675 -8.224 9.291 1.00 22.21 C ATOM 592 CD2 LEU A 37 17.540 -5.746 8.983 1.00 20.50 C ATOM 0 H LEU A 37 16.685 -7.589 4.455 1.00 63.24 H new ATOM 0 HA LEU A 37 17.281 -9.349 6.715 1.00 72.13 H new ATOM 0 HB2 LEU A 37 18.504 -7.257 6.891 1.00 13.34 H new ATOM 0 HB3 LEU A 37 17.072 -6.335 6.476 1.00 13.34 H new ATOM 0 HG LEU A 37 16.001 -7.144 8.569 1.00 22.31 H new ATOM 0 HD11 LEU A 37 17.414 -8.086 10.340 1.00 22.21 H new ATOM 0 HD12 LEU A 37 17.274 -9.174 8.939 1.00 22.21 H new ATOM 0 HD13 LEU A 37 18.760 -8.226 9.184 1.00 22.21 H new ATOM 0 HD21 LEU A 37 17.292 -5.661 10.041 1.00 20.50 H new ATOM 0 HD22 LEU A 37 18.618 -5.654 8.855 1.00 20.50 H new ATOM 0 HD23 LEU A 37 17.039 -4.953 8.428 1.00 20.50 H new ATOM 604 N LYS A 38 14.887 -9.652 6.941 1.00 32.02 N ATOM 605 CA LYS A 38 13.508 -9.789 7.316 1.00 14.40 C ATOM 606 C LYS A 38 13.217 -8.786 8.452 1.00 52.13 C ATOM 607 O LYS A 38 14.022 -8.642 9.398 1.00 22.54 O ATOM 608 CB LYS A 38 13.171 -11.241 7.764 1.00 75.34 C ATOM 609 CG LYS A 38 13.771 -11.695 9.115 1.00 64.44 C ATOM 610 CD LYS A 38 15.264 -12.048 9.088 1.00 61.33 C ATOM 611 CE LYS A 38 15.539 -13.352 8.342 1.00 32.33 C ATOM 612 NZ LYS A 38 16.944 -13.792 8.478 1.00 14.13 N ATOM 0 H LYS A 38 15.447 -10.496 7.062 1.00 32.02 H new ATOM 0 HA LYS A 38 12.879 -9.577 6.452 1.00 14.40 H new ATOM 0 HB2 LYS A 38 12.087 -11.339 7.820 1.00 75.34 H new ATOM 0 HB3 LYS A 38 13.514 -11.927 6.989 1.00 75.34 H new ATOM 0 HG2 LYS A 38 13.616 -10.902 9.847 1.00 64.44 H new ATOM 0 HG3 LYS A 38 13.216 -12.565 9.465 1.00 64.44 H new ATOM 0 HD2 LYS A 38 15.818 -11.238 8.614 1.00 61.33 H new ATOM 0 HD3 LYS A 38 15.634 -12.132 10.110 1.00 61.33 H new ATOM 0 HE2 LYS A 38 14.878 -14.131 8.722 1.00 32.33 H new ATOM 0 HE3 LYS A 38 15.303 -13.220 7.286 1.00 32.33 H new ATOM 0 HZ1 LYS A 38 17.082 -14.680 7.955 1.00 14.13 H new ATOM 0 HZ2 LYS A 38 17.575 -13.061 8.092 1.00 14.13 H new ATOM 0 HZ3 LYS A 38 17.164 -13.944 9.483 1.00 14.13 H new ATOM 626 N ILE A 39 12.150 -8.063 8.336 1.00 20.15 N ATOM 627 CA ILE A 39 11.821 -7.084 9.327 1.00 72.54 C ATOM 628 C ILE A 39 10.945 -7.715 10.416 1.00 13.35 C ATOM 629 O ILE A 39 9.746 -7.969 10.195 1.00 32.13 O ATOM 630 CB ILE A 39 11.247 -5.747 8.684 1.00 14.44 C ATOM 631 CG1 ILE A 39 11.141 -4.547 9.681 1.00 21.33 C ATOM 632 CG2 ILE A 39 9.953 -5.952 7.911 1.00 34.10 C ATOM 633 CD1 ILE A 39 10.100 -4.651 10.787 1.00 54.24 C ATOM 634 OXT ILE A 39 11.471 -7.995 11.508 1.00 0.00 O ATOM 0 H ILE A 39 11.488 -8.131 7.563 1.00 20.15 H new ATOM 0 HA ILE A 39 12.731 -6.754 9.828 1.00 72.54 H new ATOM 0 HB ILE A 39 12.007 -5.464 7.956 1.00 14.44 H new ATOM 0 HG12 ILE A 39 12.116 -4.408 10.147 1.00 21.33 H new ATOM 0 HG13 ILE A 39 10.932 -3.646 9.104 1.00 21.33 H new ATOM 0 HG21 ILE A 39 9.620 -4.999 7.500 1.00 34.10 H new ATOM 0 HG22 ILE A 39 10.123 -6.658 7.098 1.00 34.10 H new ATOM 0 HG23 ILE A 39 9.188 -6.346 8.580 1.00 34.10 H new ATOM 0 HD11 ILE A 39 10.134 -3.753 11.404 1.00 54.24 H new ATOM 0 HD12 ILE A 39 9.108 -4.750 10.345 1.00 54.24 H new ATOM 0 HD13 ILE A 39 10.311 -5.524 11.404 1.00 54.24 H new TER 646 ILE A 39