USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 325 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 -77:sc= -5.52! USER MOD Set 1.2: A 36 CYS SG : rot -87:sc= -8.88! USER MOD Set 2.1: A 8 CYS SG : rot 75:sc= -4.88! USER MOD Set 2.2: A 31 CYS SG : rot 80:sc= -9.98! USER MOD Set 3.1: A 4 CYS SG : rot -164:sc= -9.19! USER MOD Set 3.2: A 17 CYS SG : rot 108:sc= -5.29! USER MOD Single : A 7 SER OG : rot 180:sc= -0.113 USER MOD Single : A 11 LYS NZ :NH3+ -170:sc= -0.0123 (180deg=-0.121) USER MOD Single : A 12 LYS NZ :NH3+ 176:sc= 1.08 (180deg=0.982) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 150:sc= -0.197 (180deg=-0.97) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -170:sc=-0.00623 (180deg=-0.0969) USER MOD Single : A 24 LYS NZ :NH3+ 163:sc= -0.0256 (180deg=-0.285) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ -151:sc= 1.22 (180deg=0.812) USER MOD Single : A 34 LYS NZ :NH3+ -165:sc= -0.0394 (180deg=-0.253) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 22 N PHE A 2 3.787 -1.960 -1.420 1.00 25.53 N ATOM 23 CA PHE A 2 4.871 -2.836 -1.105 1.00 24.45 C ATOM 24 C PHE A 2 5.441 -3.402 -2.393 1.00 64.13 C ATOM 25 O PHE A 2 5.334 -4.601 -2.687 1.00 62.51 O ATOM 26 CB PHE A 2 4.442 -3.936 -0.141 1.00 1.21 C ATOM 27 CG PHE A 2 5.561 -4.410 0.738 1.00 41.51 C ATOM 28 CD1 PHE A 2 6.457 -5.377 0.316 1.00 44.43 C ATOM 29 CD2 PHE A 2 5.719 -3.863 2.000 1.00 71.04 C ATOM 30 CE1 PHE A 2 7.475 -5.786 1.142 1.00 33.43 C ATOM 31 CE2 PHE A 2 6.739 -4.272 2.823 1.00 4.42 C ATOM 32 CZ PHE A 2 7.615 -5.232 2.391 1.00 21.51 C ATOM 0 HA PHE A 2 5.650 -2.271 -0.593 1.00 24.45 H new ATOM 0 HB2 PHE A 2 3.627 -3.568 0.483 1.00 1.21 H new ATOM 0 HB3 PHE A 2 4.052 -4.779 -0.710 1.00 1.21 H new ATOM 0 HD1 PHE A 2 6.355 -5.812 -0.667 1.00 44.43 H new ATOM 0 HD2 PHE A 2 5.031 -3.104 2.342 1.00 71.04 H new ATOM 0 HE1 PHE A 2 8.167 -6.545 0.809 1.00 33.43 H new ATOM 0 HE2 PHE A 2 6.850 -3.839 3.806 1.00 4.42 H new ATOM 0 HZ PHE A 2 8.419 -5.555 3.035 1.00 21.51 H new ATOM 42 N GLU A 3 5.972 -2.498 -3.183 1.00 25.24 N ATOM 43 CA GLU A 3 6.578 -2.777 -4.453 1.00 23.45 C ATOM 44 C GLU A 3 7.779 -1.890 -4.584 1.00 13.32 C ATOM 45 O GLU A 3 7.793 -0.782 -4.034 1.00 21.55 O ATOM 46 CB GLU A 3 5.619 -2.466 -5.611 1.00 14.41 C ATOM 47 CG GLU A 3 4.381 -3.328 -5.662 1.00 73.13 C ATOM 48 CD GLU A 3 3.436 -2.910 -6.752 1.00 53.00 C ATOM 49 OE1 GLU A 3 2.556 -2.061 -6.499 1.00 44.34 O ATOM 50 OE2 GLU A 3 3.550 -3.428 -7.891 1.00 14.45 O ATOM 0 H GLU A 3 5.991 -1.507 -2.943 1.00 25.24 H new ATOM 0 HA GLU A 3 6.841 -3.834 -4.500 1.00 23.45 H new ATOM 0 HB2 GLU A 3 5.314 -1.422 -5.540 1.00 14.41 H new ATOM 0 HB3 GLU A 3 6.160 -2.577 -6.551 1.00 14.41 H new ATOM 0 HG2 GLU A 3 4.671 -4.367 -5.816 1.00 73.13 H new ATOM 0 HG3 GLU A 3 3.868 -3.279 -4.702 1.00 73.13 H new ATOM 57 N CYS A 4 8.766 -2.358 -5.284 1.00 44.13 N ATOM 58 CA CYS A 4 9.938 -1.588 -5.549 1.00 10.12 C ATOM 59 C CYS A 4 10.505 -2.069 -6.897 1.00 25.31 C ATOM 60 O CYS A 4 10.055 -1.630 -7.956 1.00 71.52 O ATOM 61 CB CYS A 4 10.969 -1.645 -4.345 1.00 23.43 C ATOM 62 SG CYS A 4 11.804 -3.228 -4.035 1.00 74.45 S ATOM 0 H CYS A 4 8.779 -3.294 -5.690 1.00 44.13 H new ATOM 0 HA CYS A 4 9.702 -0.527 -5.632 1.00 10.12 H new ATOM 0 HB2 CYS A 4 11.734 -0.889 -4.521 1.00 23.43 H new ATOM 0 HB3 CYS A 4 10.441 -1.359 -3.435 1.00 23.43 H new ATOM 0 HG CYS A 4 12.342 -3.210 -2.852 1.00 74.45 H new ATOM 68 N VAL A 5 11.390 -3.029 -6.837 1.00 22.23 N ATOM 69 CA VAL A 5 11.966 -3.735 -7.963 1.00 41.11 C ATOM 70 C VAL A 5 12.363 -5.079 -7.413 1.00 72.44 C ATOM 71 O VAL A 5 11.792 -6.115 -7.722 1.00 53.10 O ATOM 72 CB VAL A 5 13.255 -3.050 -8.551 1.00 44.44 C ATOM 73 CG1 VAL A 5 13.738 -3.818 -9.757 1.00 65.21 C ATOM 74 CG2 VAL A 5 13.038 -1.588 -8.928 1.00 33.23 C ATOM 0 H VAL A 5 11.754 -3.364 -5.945 1.00 22.23 H new ATOM 0 HA VAL A 5 11.241 -3.767 -8.777 1.00 41.11 H new ATOM 0 HB VAL A 5 14.007 -3.067 -7.762 1.00 44.44 H new ATOM 0 HG11 VAL A 5 14.631 -3.339 -10.160 1.00 65.21 H new ATOM 0 HG12 VAL A 5 13.975 -4.841 -9.466 1.00 65.21 H new ATOM 0 HG13 VAL A 5 12.958 -3.829 -10.518 1.00 65.21 H new ATOM 0 HG21 VAL A 5 13.964 -1.174 -9.327 1.00 33.23 H new ATOM 0 HG22 VAL A 5 12.255 -1.519 -9.683 1.00 33.23 H new ATOM 0 HG23 VAL A 5 12.740 -1.025 -8.044 1.00 33.23 H new ATOM 84 N PHE A 6 13.233 -4.967 -6.464 1.00 74.14 N ATOM 85 CA PHE A 6 13.882 -6.035 -5.744 1.00 30.44 C ATOM 86 C PHE A 6 14.833 -6.804 -6.634 1.00 35.23 C ATOM 87 O PHE A 6 14.581 -7.936 -7.031 1.00 20.02 O ATOM 88 CB PHE A 6 12.944 -6.983 -4.991 1.00 11.43 C ATOM 89 CG PHE A 6 13.629 -7.691 -3.828 1.00 33.12 C ATOM 90 CD1 PHE A 6 14.490 -8.761 -4.030 1.00 0.50 C ATOM 91 CD2 PHE A 6 13.407 -7.262 -2.533 1.00 32.43 C ATOM 92 CE1 PHE A 6 15.107 -9.385 -2.965 1.00 24.31 C ATOM 93 CE2 PHE A 6 14.015 -7.880 -1.458 1.00 13.13 C ATOM 94 CZ PHE A 6 14.869 -8.947 -1.676 1.00 35.21 C ATOM 0 H PHE A 6 13.540 -4.051 -6.138 1.00 74.14 H new ATOM 0 HA PHE A 6 14.450 -5.528 -4.964 1.00 30.44 H new ATOM 0 HB2 PHE A 6 12.090 -6.419 -4.615 1.00 11.43 H new ATOM 0 HB3 PHE A 6 12.554 -7.728 -5.685 1.00 11.43 H new ATOM 0 HD1 PHE A 6 14.680 -9.110 -5.034 1.00 0.50 H new ATOM 0 HD2 PHE A 6 12.745 -6.427 -2.358 1.00 32.43 H new ATOM 0 HE1 PHE A 6 15.776 -10.215 -3.139 1.00 24.31 H new ATOM 0 HE2 PHE A 6 13.825 -7.533 -0.453 1.00 13.13 H new ATOM 0 HZ PHE A 6 15.348 -9.436 -0.841 1.00 35.21 H new ATOM 104 N SER A 7 15.836 -6.121 -7.064 1.00 51.03 N ATOM 105 CA SER A 7 16.970 -6.766 -7.688 1.00 50.13 C ATOM 106 C SER A 7 18.074 -6.825 -6.634 1.00 61.20 C ATOM 107 O SER A 7 19.213 -7.120 -6.903 1.00 73.21 O ATOM 108 CB SER A 7 17.422 -5.956 -8.880 1.00 4.23 C ATOM 109 OG SER A 7 16.311 -5.586 -9.667 1.00 54.01 O ATOM 0 H SER A 7 15.907 -5.105 -7.000 1.00 51.03 H new ATOM 0 HA SER A 7 16.718 -7.766 -8.040 1.00 50.13 H new ATOM 0 HB2 SER A 7 17.952 -5.065 -8.544 1.00 4.23 H new ATOM 0 HB3 SER A 7 18.124 -6.537 -9.479 1.00 4.23 H new ATOM 0 HG SER A 7 16.615 -5.060 -10.436 1.00 54.01 H new ATOM 115 N CYS A 8 17.674 -6.457 -5.430 1.00 51.20 N ATOM 116 CA CYS A 8 18.485 -6.423 -4.228 1.00 22.45 C ATOM 117 C CYS A 8 19.681 -5.448 -4.312 1.00 71.50 C ATOM 118 O CYS A 8 20.506 -5.374 -3.407 1.00 65.24 O ATOM 119 CB CYS A 8 18.840 -7.844 -3.724 1.00 62.32 C ATOM 120 SG CYS A 8 19.512 -7.909 -2.039 1.00 21.22 S ATOM 0 H CYS A 8 16.715 -6.156 -5.256 1.00 51.20 H new ATOM 0 HA CYS A 8 17.862 -5.988 -3.446 1.00 22.45 H new ATOM 0 HB2 CYS A 8 17.944 -8.464 -3.767 1.00 62.32 H new ATOM 0 HB3 CYS A 8 19.566 -8.285 -4.407 1.00 62.32 H new ATOM 0 HG CYS A 8 18.551 -7.730 -1.182 1.00 21.22 H new ATOM 126 N ASP A 9 19.733 -4.669 -5.387 1.00 65.54 N ATOM 127 CA ASP A 9 20.717 -3.590 -5.511 1.00 61.11 C ATOM 128 C ASP A 9 20.433 -2.599 -4.453 1.00 51.42 C ATOM 129 O ASP A 9 19.292 -2.298 -4.235 1.00 64.33 O ATOM 130 CB ASP A 9 20.534 -2.815 -6.788 1.00 33.31 C ATOM 131 CG ASP A 9 20.825 -3.566 -8.055 1.00 65.35 C ATOM 132 OD1 ASP A 9 21.998 -3.635 -8.476 1.00 25.32 O ATOM 133 OD2 ASP A 9 19.887 -4.031 -8.699 1.00 3.31 O ATOM 0 H ASP A 9 19.107 -4.761 -6.187 1.00 65.54 H new ATOM 0 HA ASP A 9 21.708 -4.042 -5.463 1.00 61.11 H new ATOM 0 HB2 ASP A 9 19.506 -2.456 -6.829 1.00 33.31 H new ATOM 0 HB3 ASP A 9 21.178 -1.936 -6.753 1.00 33.31 H new ATOM 138 N ILE A 10 21.438 -2.023 -3.868 1.00 51.13 N ATOM 139 CA ILE A 10 21.217 -1.007 -2.827 1.00 33.12 C ATOM 140 C ILE A 10 20.815 0.336 -3.440 1.00 53.42 C ATOM 141 O ILE A 10 20.526 1.308 -2.735 1.00 52.42 O ATOM 142 CB ILE A 10 22.432 -0.832 -1.882 1.00 72.00 C ATOM 143 CG1 ILE A 10 23.717 -0.516 -2.675 1.00 44.13 C ATOM 144 CG2 ILE A 10 22.600 -2.081 -1.032 1.00 63.05 C ATOM 145 CD1 ILE A 10 24.932 -0.227 -1.812 1.00 73.30 C ATOM 0 H ILE A 10 22.417 -2.220 -4.075 1.00 51.13 H new ATOM 0 HA ILE A 10 20.393 -1.375 -2.216 1.00 33.12 H new ATOM 0 HB ILE A 10 22.247 0.017 -1.225 1.00 72.00 H new ATOM 0 HG12 ILE A 10 23.943 -1.359 -3.328 1.00 44.13 H new ATOM 0 HG13 ILE A 10 23.530 0.344 -3.318 1.00 44.13 H new ATOM 0 HG21 ILE A 10 23.455 -1.957 -0.368 1.00 63.05 H new ATOM 0 HG22 ILE A 10 21.700 -2.241 -0.439 1.00 63.05 H new ATOM 0 HG23 ILE A 10 22.766 -2.942 -1.679 1.00 63.05 H new ATOM 0 HD11 ILE A 10 25.790 -0.015 -2.450 1.00 73.30 H new ATOM 0 HD12 ILE A 10 24.730 0.636 -1.177 1.00 73.30 H new ATOM 0 HD13 ILE A 10 25.149 -1.094 -1.188 1.00 73.30 H new ATOM 157 N LYS A 11 20.829 0.376 -4.753 1.00 32.51 N ATOM 158 CA LYS A 11 20.393 1.531 -5.505 1.00 63.44 C ATOM 159 C LYS A 11 18.918 1.380 -5.909 1.00 22.03 C ATOM 160 O LYS A 11 18.208 2.366 -6.081 1.00 44.34 O ATOM 161 CB LYS A 11 21.277 1.727 -6.744 1.00 14.54 C ATOM 162 CG LYS A 11 22.743 2.050 -6.438 1.00 51.01 C ATOM 163 CD LYS A 11 22.893 3.412 -5.764 1.00 73.23 C ATOM 164 CE LYS A 11 24.353 3.741 -5.449 1.00 44.05 C ATOM 165 NZ LYS A 11 24.962 2.770 -4.505 1.00 22.50 N ATOM 0 H LYS A 11 21.146 -0.400 -5.335 1.00 32.51 H new ATOM 0 HA LYS A 11 20.487 2.414 -4.874 1.00 63.44 H new ATOM 0 HB2 LYS A 11 21.237 0.821 -7.349 1.00 14.54 H new ATOM 0 HB3 LYS A 11 20.860 2.533 -7.348 1.00 14.54 H new ATOM 0 HG2 LYS A 11 23.159 1.277 -5.792 1.00 51.01 H new ATOM 0 HG3 LYS A 11 23.319 2.036 -7.363 1.00 51.01 H new ATOM 0 HD2 LYS A 11 22.480 4.184 -6.413 1.00 73.23 H new ATOM 0 HD3 LYS A 11 22.312 3.426 -4.842 1.00 73.23 H new ATOM 0 HE2 LYS A 11 24.928 3.752 -6.375 1.00 44.05 H new ATOM 0 HE3 LYS A 11 24.413 4.743 -5.024 1.00 44.05 H new ATOM 0 HZ1 LYS A 11 25.888 3.125 -4.191 1.00 22.50 H new ATOM 0 HZ2 LYS A 11 24.340 2.650 -3.680 1.00 22.50 H new ATOM 0 HZ3 LYS A 11 25.086 1.854 -4.981 1.00 22.50 H new ATOM 179 N LYS A 12 18.452 0.140 -6.034 1.00 44.40 N ATOM 180 CA LYS A 12 17.055 -0.104 -6.417 1.00 3.12 C ATOM 181 C LYS A 12 16.292 -0.428 -5.165 1.00 43.21 C ATOM 182 O LYS A 12 15.366 0.267 -4.770 1.00 71.04 O ATOM 183 CB LYS A 12 16.916 -1.289 -7.397 1.00 65.23 C ATOM 184 CG LYS A 12 17.796 -1.224 -8.626 1.00 70.14 C ATOM 185 CD LYS A 12 17.337 -2.230 -9.670 1.00 31.55 C ATOM 186 CE LYS A 12 18.143 -2.144 -10.963 1.00 65.32 C ATOM 187 NZ LYS A 12 19.591 -2.315 -10.744 1.00 62.03 N ATOM 0 H LYS A 12 19.007 -0.702 -5.880 1.00 44.40 H new ATOM 0 HA LYS A 12 16.671 0.785 -6.917 1.00 3.12 H new ATOM 0 HB2 LYS A 12 17.140 -2.211 -6.860 1.00 65.23 H new ATOM 0 HB3 LYS A 12 15.876 -1.352 -7.719 1.00 65.23 H new ATOM 0 HG2 LYS A 12 17.769 -0.219 -9.046 1.00 70.14 H new ATOM 0 HG3 LYS A 12 18.831 -1.426 -8.349 1.00 70.14 H new ATOM 0 HD2 LYS A 12 17.421 -3.237 -9.260 1.00 31.55 H new ATOM 0 HD3 LYS A 12 16.283 -2.063 -9.892 1.00 31.55 H new ATOM 0 HE2 LYS A 12 17.792 -2.908 -11.656 1.00 65.32 H new ATOM 0 HE3 LYS A 12 17.963 -1.178 -11.435 1.00 65.32 H new ATOM 0 HZ1 LYS A 12 20.083 -2.316 -11.660 1.00 62.03 H new ATOM 0 HZ2 LYS A 12 19.948 -1.533 -10.159 1.00 62.03 H new ATOM 0 HZ3 LYS A 12 19.764 -3.218 -10.258 1.00 62.03 H new ATOM 201 N GLU A 13 16.722 -1.496 -4.554 1.00 10.11 N ATOM 202 CA GLU A 13 16.264 -1.946 -3.322 1.00 12.31 C ATOM 203 C GLU A 13 17.161 -1.267 -2.256 1.00 41.24 C ATOM 204 O GLU A 13 17.847 -0.271 -2.564 1.00 74.44 O ATOM 205 CB GLU A 13 16.436 -3.469 -3.325 1.00 21.23 C ATOM 206 CG GLU A 13 15.189 -4.220 -2.934 1.00 65.54 C ATOM 207 CD GLU A 13 14.841 -4.021 -1.490 1.00 45.31 C ATOM 208 OE1 GLU A 13 14.564 -2.891 -1.114 1.00 5.23 O ATOM 209 OE2 GLU A 13 14.871 -4.989 -0.730 1.00 30.53 O ATOM 0 H GLU A 13 17.447 -2.095 -4.950 1.00 10.11 H new ATOM 0 HA GLU A 13 15.220 -1.709 -3.116 1.00 12.31 H new ATOM 0 HB2 GLU A 13 16.745 -3.789 -4.320 1.00 21.23 H new ATOM 0 HB3 GLU A 13 17.240 -3.736 -2.640 1.00 21.23 H new ATOM 0 HG2 GLU A 13 14.357 -3.889 -3.556 1.00 65.54 H new ATOM 0 HG3 GLU A 13 15.330 -5.283 -3.129 1.00 65.54 H new ATOM 216 N GLY A 14 17.150 -1.741 -1.060 1.00 25.22 N ATOM 217 CA GLY A 14 18.021 -1.181 -0.048 1.00 34.32 C ATOM 218 C GLY A 14 17.198 -0.617 1.043 1.00 54.33 C ATOM 219 O GLY A 14 17.422 0.517 1.498 1.00 32.33 O ATOM 0 H GLY A 14 16.558 -2.509 -0.745 1.00 25.22 H new ATOM 0 HA2 GLY A 14 18.686 -1.951 0.343 1.00 34.32 H new ATOM 0 HA3 GLY A 14 18.652 -0.405 -0.482 1.00 34.32 H new ATOM 223 N LYS A 15 16.321 -1.463 1.552 1.00 42.34 N ATOM 224 CA LYS A 15 15.174 -1.057 2.380 1.00 11.33 C ATOM 225 C LYS A 15 14.243 -2.276 2.432 1.00 53.10 C ATOM 226 O LYS A 15 14.570 -3.276 1.822 1.00 53.31 O ATOM 227 CB LYS A 15 14.461 0.132 1.672 1.00 51.34 C ATOM 228 CG LYS A 15 13.757 -0.273 0.371 1.00 44.40 C ATOM 229 CD LYS A 15 13.393 0.899 -0.521 1.00 62.44 C ATOM 230 CE LYS A 15 14.629 1.529 -1.151 1.00 74.12 C ATOM 231 NZ LYS A 15 14.277 2.586 -2.122 1.00 74.34 N ATOM 0 H LYS A 15 16.377 -2.471 1.406 1.00 42.34 H new ATOM 0 HA LYS A 15 15.465 -0.745 3.383 1.00 11.33 H new ATOM 0 HB2 LYS A 15 13.729 0.566 2.353 1.00 51.34 H new ATOM 0 HB3 LYS A 15 15.194 0.909 1.454 1.00 51.34 H new ATOM 0 HG2 LYS A 15 14.404 -0.953 -0.184 1.00 44.40 H new ATOM 0 HG3 LYS A 15 12.850 -0.825 0.617 1.00 44.40 H new ATOM 0 HD2 LYS A 15 12.715 0.563 -1.306 1.00 62.44 H new ATOM 0 HD3 LYS A 15 12.859 1.649 0.062 1.00 62.44 H new ATOM 0 HE2 LYS A 15 15.260 1.951 -0.369 1.00 74.12 H new ATOM 0 HE3 LYS A 15 15.214 0.757 -1.651 1.00 74.12 H new ATOM 0 HZ1 LYS A 15 15.146 2.988 -2.527 1.00 74.34 H new ATOM 0 HZ2 LYS A 15 13.696 2.179 -2.883 1.00 74.34 H new ATOM 0 HZ3 LYS A 15 13.740 3.335 -1.640 1.00 74.34 H new ATOM 245 N PRO A 16 13.111 -2.256 3.189 1.00 71.10 N ATOM 246 CA PRO A 16 12.233 -3.411 3.258 1.00 44.21 C ATOM 247 C PRO A 16 11.325 -3.546 2.056 1.00 22.01 C ATOM 248 O PRO A 16 10.405 -2.740 1.840 1.00 32.34 O ATOM 249 CB PRO A 16 11.428 -3.203 4.536 1.00 74.42 C ATOM 250 CG PRO A 16 11.433 -1.726 4.782 1.00 13.11 C ATOM 251 CD PRO A 16 12.610 -1.139 4.033 1.00 14.11 C ATOM 0 HA PRO A 16 12.809 -4.337 3.262 1.00 44.21 H new ATOM 0 HB2 PRO A 16 10.411 -3.578 4.423 1.00 74.42 H new ATOM 0 HB3 PRO A 16 11.875 -3.741 5.372 1.00 74.42 H new ATOM 0 HG2 PRO A 16 10.500 -1.278 4.440 1.00 13.11 H new ATOM 0 HG3 PRO A 16 11.515 -1.516 5.848 1.00 13.11 H new ATOM 0 HD2 PRO A 16 12.308 -0.287 3.424 1.00 14.11 H new ATOM 0 HD3 PRO A 16 13.379 -0.784 4.719 1.00 14.11 H new ATOM 259 N CYS A 17 11.597 -4.536 1.283 1.00 10.10 N ATOM 260 CA CYS A 17 10.823 -4.849 0.149 1.00 45.45 C ATOM 261 C CYS A 17 10.481 -6.352 0.134 1.00 23.43 C ATOM 262 O CYS A 17 10.358 -6.998 1.216 1.00 45.23 O ATOM 263 CB CYS A 17 11.537 -4.404 -1.119 1.00 61.31 C ATOM 264 SG CYS A 17 11.709 -2.611 -1.317 1.00 13.12 S ATOM 0 H CYS A 17 12.387 -5.164 1.431 1.00 10.10 H new ATOM 0 HA CYS A 17 9.880 -4.304 0.194 1.00 45.45 H new ATOM 0 HB2 CYS A 17 12.530 -4.852 -1.134 1.00 61.31 H new ATOM 0 HB3 CYS A 17 10.996 -4.798 -1.979 1.00 61.31 H new ATOM 0 HG CYS A 17 12.950 -2.271 -1.130 1.00 13.12 H new ATOM 270 N LYS A 18 10.343 -6.911 -1.047 1.00 74.14 N ATOM 271 CA LYS A 18 9.789 -8.213 -1.215 1.00 12.35 C ATOM 272 C LYS A 18 10.683 -9.085 -2.083 1.00 11.21 C ATOM 273 O LYS A 18 10.803 -8.859 -3.281 1.00 3.32 O ATOM 274 CB LYS A 18 8.345 -8.135 -1.743 1.00 32.02 C ATOM 275 CG LYS A 18 8.102 -7.467 -3.085 1.00 20.34 C ATOM 276 CD LYS A 18 8.418 -5.961 -3.146 1.00 61.32 C ATOM 277 CE LYS A 18 9.628 -5.669 -4.044 1.00 24.53 C ATOM 278 NZ LYS A 18 9.439 -6.243 -5.417 1.00 71.53 N ATOM 0 H LYS A 18 10.618 -6.461 -1.920 1.00 74.14 H new ATOM 0 HA LYS A 18 9.742 -8.693 -0.238 1.00 12.35 H new ATOM 0 HB2 LYS A 18 7.958 -9.152 -1.804 1.00 32.02 H new ATOM 0 HB3 LYS A 18 7.747 -7.610 -0.998 1.00 32.02 H new ATOM 0 HG2 LYS A 18 8.703 -7.977 -3.838 1.00 20.34 H new ATOM 0 HG3 LYS A 18 7.057 -7.612 -3.359 1.00 20.34 H new ATOM 0 HD2 LYS A 18 7.548 -5.422 -3.521 1.00 61.32 H new ATOM 0 HD3 LYS A 18 8.614 -5.590 -2.140 1.00 61.32 H new ATOM 0 HE2 LYS A 18 9.779 -4.592 -4.115 1.00 24.53 H new ATOM 0 HE3 LYS A 18 10.528 -6.088 -3.593 1.00 24.53 H new ATOM 0 HZ1 LYS A 18 9.946 -5.657 -6.111 1.00 71.53 H new ATOM 0 HZ2 LYS A 18 9.814 -7.213 -5.443 1.00 71.53 H new ATOM 0 HZ3 LYS A 18 8.426 -6.257 -5.651 1.00 71.53 H new ATOM 292 N PRO A 19 11.374 -10.040 -1.458 1.00 72.12 N ATOM 293 CA PRO A 19 12.361 -10.934 -2.118 1.00 4.53 C ATOM 294 C PRO A 19 11.828 -11.700 -3.331 1.00 40.13 C ATOM 295 O PRO A 19 10.619 -11.947 -3.453 1.00 75.21 O ATOM 296 CB PRO A 19 12.719 -11.907 -1.008 1.00 20.10 C ATOM 297 CG PRO A 19 12.477 -11.140 0.232 1.00 43.43 C ATOM 298 CD PRO A 19 11.271 -10.333 -0.024 1.00 44.35 C ATOM 0 HA PRO A 19 13.191 -10.357 -2.526 1.00 4.53 H new ATOM 0 HB2 PRO A 19 12.101 -12.804 -1.049 1.00 20.10 H new ATOM 0 HB3 PRO A 19 13.757 -12.231 -1.081 1.00 20.10 H new ATOM 0 HG2 PRO A 19 12.328 -11.807 1.081 1.00 43.43 H new ATOM 0 HG3 PRO A 19 13.329 -10.504 0.471 1.00 43.43 H new ATOM 0 HD2 PRO A 19 10.359 -10.882 0.212 1.00 44.35 H new ATOM 0 HD3 PRO A 19 11.259 -9.422 0.575 1.00 44.35 H new ATOM 306 N LYS A 20 12.736 -12.055 -4.226 1.00 33.30 N ATOM 307 CA LYS A 20 12.397 -12.840 -5.398 1.00 41.22 C ATOM 308 C LYS A 20 12.644 -14.303 -5.085 1.00 24.41 C ATOM 309 O LYS A 20 11.733 -15.121 -5.091 1.00 11.21 O ATOM 310 CB LYS A 20 13.267 -12.438 -6.603 1.00 55.13 C ATOM 311 CG LYS A 20 13.132 -11.004 -7.069 1.00 42.35 C ATOM 312 CD LYS A 20 11.781 -10.762 -7.686 1.00 55.12 C ATOM 313 CE LYS A 20 11.653 -9.357 -8.234 1.00 53.14 C ATOM 314 NZ LYS A 20 10.309 -9.115 -8.786 1.00 13.43 N ATOM 0 H LYS A 20 13.723 -11.808 -4.160 1.00 33.30 H new ATOM 0 HA LYS A 20 11.351 -12.663 -5.650 1.00 41.22 H new ATOM 0 HB2 LYS A 20 14.311 -12.620 -6.349 1.00 55.13 H new ATOM 0 HB3 LYS A 20 13.023 -13.095 -7.438 1.00 55.13 H new ATOM 0 HG2 LYS A 20 13.277 -10.329 -6.226 1.00 42.35 H new ATOM 0 HG3 LYS A 20 13.913 -10.779 -7.795 1.00 42.35 H new ATOM 0 HD2 LYS A 20 11.615 -11.481 -8.488 1.00 55.12 H new ATOM 0 HD3 LYS A 20 11.005 -10.932 -6.939 1.00 55.12 H new ATOM 0 HE2 LYS A 20 11.858 -8.636 -7.442 1.00 53.14 H new ATOM 0 HE3 LYS A 20 12.401 -9.198 -9.011 1.00 53.14 H new ATOM 0 HZ1 LYS A 20 10.254 -8.144 -9.153 1.00 13.43 H new ATOM 0 HZ2 LYS A 20 10.124 -9.788 -9.557 1.00 13.43 H new ATOM 0 HZ3 LYS A 20 9.598 -9.243 -8.038 1.00 13.43 H new ATOM 328 N GLY A 21 13.876 -14.608 -4.778 1.00 5.31 N ATOM 329 CA GLY A 21 14.262 -15.944 -4.471 1.00 11.33 C ATOM 330 C GLY A 21 15.420 -15.949 -3.522 1.00 45.14 C ATOM 331 O GLY A 21 16.501 -16.450 -3.841 1.00 31.23 O ATOM 0 H GLY A 21 14.637 -13.930 -4.736 1.00 5.31 H new ATOM 0 HA2 GLY A 21 13.421 -16.480 -4.031 1.00 11.33 H new ATOM 0 HA3 GLY A 21 14.532 -16.471 -5.386 1.00 11.33 H new ATOM 335 N GLU A 22 15.203 -15.381 -2.367 1.00 33.33 N ATOM 336 CA GLU A 22 16.215 -15.298 -1.346 1.00 24.30 C ATOM 337 C GLU A 22 16.132 -16.513 -0.431 1.00 24.14 C ATOM 338 O GLU A 22 15.382 -17.467 -0.704 1.00 74.54 O ATOM 339 CB GLU A 22 16.057 -14.006 -0.535 1.00 14.45 C ATOM 340 CG GLU A 22 16.355 -12.738 -1.310 1.00 60.22 C ATOM 341 CD GLU A 22 17.759 -12.721 -1.860 1.00 61.43 C ATOM 342 OE1 GLU A 22 18.719 -12.527 -1.088 1.00 13.44 O ATOM 343 OE2 GLU A 22 17.935 -12.929 -3.072 1.00 73.22 O ATOM 0 H GLU A 22 14.312 -14.959 -2.105 1.00 33.33 H new ATOM 0 HA GLU A 22 17.194 -15.283 -1.825 1.00 24.30 H new ATOM 0 HB2 GLU A 22 15.037 -13.953 -0.154 1.00 14.45 H new ATOM 0 HB3 GLU A 22 16.718 -14.052 0.330 1.00 14.45 H new ATOM 0 HG2 GLU A 22 15.644 -12.641 -2.131 1.00 60.22 H new ATOM 0 HG3 GLU A 22 16.211 -11.875 -0.660 1.00 60.22 H new ATOM 350 N LYS A 23 16.868 -16.472 0.652 1.00 4.22 N ATOM 351 CA LYS A 23 16.947 -17.534 1.590 1.00 45.12 C ATOM 352 C LYS A 23 15.795 -17.427 2.582 1.00 4.33 C ATOM 353 O LYS A 23 15.947 -16.971 3.719 1.00 51.12 O ATOM 354 CB LYS A 23 18.306 -17.512 2.290 1.00 72.31 C ATOM 355 CG LYS A 23 18.598 -18.718 3.165 1.00 45.22 C ATOM 356 CD LYS A 23 19.960 -18.595 3.825 1.00 51.22 C ATOM 357 CE LYS A 23 21.122 -18.657 2.824 1.00 2.31 C ATOM 358 NZ LYS A 23 21.187 -19.950 2.105 1.00 70.41 N ATOM 0 H LYS A 23 17.442 -15.667 0.901 1.00 4.22 H new ATOM 0 HA LYS A 23 16.858 -18.491 1.076 1.00 45.12 H new ATOM 0 HB2 LYS A 23 19.086 -17.434 1.533 1.00 72.31 H new ATOM 0 HB3 LYS A 23 18.367 -16.613 2.904 1.00 72.31 H new ATOM 0 HG2 LYS A 23 17.827 -18.812 3.929 1.00 45.22 H new ATOM 0 HG3 LYS A 23 18.563 -19.626 2.563 1.00 45.22 H new ATOM 0 HD2 LYS A 23 20.009 -17.653 4.371 1.00 51.22 H new ATOM 0 HD3 LYS A 23 20.076 -19.394 4.557 1.00 51.22 H new ATOM 0 HE2 LYS A 23 21.017 -17.848 2.101 1.00 2.31 H new ATOM 0 HE3 LYS A 23 22.061 -18.492 3.352 1.00 2.31 H new ATOM 0 HZ1 LYS A 23 22.078 -20.006 1.572 1.00 70.41 H new ATOM 0 HZ2 LYS A 23 21.144 -20.731 2.790 1.00 70.41 H new ATOM 0 HZ3 LYS A 23 20.385 -20.022 1.447 1.00 70.41 H new ATOM 372 N LYS A 24 14.629 -17.728 2.059 1.00 53.03 N ATOM 373 CA LYS A 24 13.351 -17.805 2.796 1.00 45.34 C ATOM 374 C LYS A 24 12.851 -16.466 3.302 1.00 22.03 C ATOM 375 O LYS A 24 11.981 -16.407 4.176 1.00 63.21 O ATOM 376 CB LYS A 24 13.354 -18.854 3.926 1.00 63.02 C ATOM 377 CG LYS A 24 13.350 -20.298 3.439 1.00 1.24 C ATOM 378 CD LYS A 24 14.705 -20.776 2.929 1.00 13.13 C ATOM 379 CE LYS A 24 15.702 -20.966 4.059 1.00 24.33 C ATOM 380 NZ LYS A 24 15.299 -22.049 4.982 1.00 43.54 N ATOM 0 H LYS A 24 14.521 -17.938 1.067 1.00 53.03 H new ATOM 0 HA LYS A 24 12.639 -18.143 2.043 1.00 45.34 H new ATOM 0 HB2 LYS A 24 14.233 -18.696 4.551 1.00 63.02 H new ATOM 0 HB3 LYS A 24 12.481 -18.693 4.558 1.00 63.02 H new ATOM 0 HG2 LYS A 24 13.029 -20.946 4.254 1.00 1.24 H new ATOM 0 HG3 LYS A 24 12.614 -20.401 2.641 1.00 1.24 H new ATOM 0 HD2 LYS A 24 14.580 -21.717 2.394 1.00 13.13 H new ATOM 0 HD3 LYS A 24 15.099 -20.053 2.215 1.00 13.13 H new ATOM 0 HE2 LYS A 24 16.683 -21.193 3.642 1.00 24.33 H new ATOM 0 HE3 LYS A 24 15.800 -20.034 4.616 1.00 24.33 H new ATOM 0 HZ1 LYS A 24 16.117 -22.340 5.554 1.00 43.54 H new ATOM 0 HZ2 LYS A 24 14.542 -21.708 5.608 1.00 43.54 H new ATOM 0 HZ3 LYS A 24 14.954 -22.862 4.433 1.00 43.54 H new ATOM 394 N CYS A 25 13.350 -15.420 2.731 1.00 62.23 N ATOM 395 CA CYS A 25 12.926 -14.082 3.075 1.00 25.25 C ATOM 396 C CYS A 25 11.518 -13.833 2.489 1.00 5.25 C ATOM 397 O CYS A 25 11.266 -14.191 1.335 1.00 42.40 O ATOM 398 CB CYS A 25 13.882 -13.080 2.449 1.00 72.01 C ATOM 399 SG CYS A 25 15.640 -13.232 2.868 1.00 64.21 S ATOM 0 H CYS A 25 14.068 -15.458 2.007 1.00 62.23 H new ATOM 0 HA CYS A 25 12.914 -13.971 4.159 1.00 25.25 H new ATOM 0 HB2 CYS A 25 13.786 -13.154 1.366 1.00 72.01 H new ATOM 0 HB3 CYS A 25 13.554 -12.079 2.731 1.00 72.01 H new ATOM 0 HG CYS A 25 15.846 -12.748 4.057 1.00 64.21 H new ATOM 405 N THR A 26 10.614 -13.245 3.249 1.00 35.54 N ATOM 406 CA THR A 26 9.291 -12.961 2.722 1.00 24.22 C ATOM 407 C THR A 26 8.616 -11.771 3.436 1.00 55.13 C ATOM 408 O THR A 26 8.563 -11.723 4.669 1.00 11.33 O ATOM 409 CB THR A 26 8.367 -14.237 2.729 1.00 51.30 C ATOM 410 OG1 THR A 26 7.065 -13.938 2.202 1.00 70.54 O ATOM 411 CG2 THR A 26 8.223 -14.826 4.122 1.00 34.20 C ATOM 0 H THR A 26 10.766 -12.959 4.216 1.00 35.54 H new ATOM 0 HA THR A 26 9.432 -12.667 1.682 1.00 24.22 H new ATOM 0 HB THR A 26 8.853 -14.975 2.091 1.00 51.30 H new ATOM 0 HG1 THR A 26 6.513 -14.747 2.216 1.00 70.54 H new ATOM 0 HG21 THR A 26 7.578 -15.704 4.081 1.00 34.20 H new ATOM 0 HG22 THR A 26 9.205 -15.114 4.498 1.00 34.20 H new ATOM 0 HG23 THR A 26 7.783 -14.083 4.787 1.00 34.20 H new ATOM 419 N GLY A 27 8.171 -10.796 2.625 1.00 75.31 N ATOM 420 CA GLY A 27 7.405 -9.627 3.072 1.00 3.33 C ATOM 421 C GLY A 27 7.976 -8.856 4.258 1.00 43.14 C ATOM 422 O GLY A 27 7.704 -9.193 5.424 1.00 15.24 O ATOM 0 H GLY A 27 8.339 -10.802 1.619 1.00 75.31 H new ATOM 0 HA2 GLY A 27 7.309 -8.939 2.232 1.00 3.33 H new ATOM 0 HA3 GLY A 27 6.399 -9.956 3.331 1.00 3.33 H new ATOM 426 N GLY A 28 8.723 -7.812 3.982 1.00 21.35 N ATOM 427 CA GLY A 28 9.247 -6.994 5.054 1.00 31.45 C ATOM 428 C GLY A 28 10.698 -7.239 5.291 1.00 62.14 C ATOM 429 O GLY A 28 11.191 -7.077 6.413 1.00 14.11 O ATOM 0 H GLY A 28 8.979 -7.512 3.041 1.00 21.35 H new ATOM 0 HA2 GLY A 28 9.092 -5.942 4.815 1.00 31.45 H new ATOM 0 HA3 GLY A 28 8.691 -7.198 5.969 1.00 31.45 H new ATOM 433 N TRP A 29 11.392 -7.612 4.250 1.00 2.43 N ATOM 434 CA TRP A 29 12.795 -7.906 4.337 1.00 13.43 C ATOM 435 C TRP A 29 13.575 -6.896 3.552 1.00 2.54 C ATOM 436 O TRP A 29 13.243 -6.585 2.418 1.00 11.54 O ATOM 437 CB TRP A 29 13.101 -9.348 3.906 1.00 22.34 C ATOM 438 CG TRP A 29 12.702 -10.403 4.930 1.00 40.11 C ATOM 439 CD1 TRP A 29 11.462 -10.646 5.389 1.00 73.34 C ATOM 440 CD2 TRP A 29 13.556 -11.350 5.609 1.00 72.52 C ATOM 441 NE1 TRP A 29 11.465 -11.674 6.286 1.00 40.13 N ATOM 442 CE2 TRP A 29 12.734 -12.124 6.446 1.00 74.53 C ATOM 443 CE3 TRP A 29 14.919 -11.619 5.594 1.00 34.41 C ATOM 444 CZ2 TRP A 29 13.230 -13.143 7.253 1.00 1.02 C ATOM 445 CZ3 TRP A 29 15.412 -12.630 6.398 1.00 52.44 C ATOM 446 CH2 TRP A 29 14.568 -13.380 7.215 1.00 2.02 C ATOM 0 H TRP A 29 10.998 -7.721 3.315 1.00 2.43 H new ATOM 0 HA TRP A 29 13.105 -7.834 5.380 1.00 13.43 H new ATOM 0 HB2 TRP A 29 12.583 -9.553 2.969 1.00 22.34 H new ATOM 0 HB3 TRP A 29 14.169 -9.437 3.706 1.00 22.34 H new ATOM 0 HD1 TRP A 29 10.580 -10.100 5.088 1.00 73.34 H new ATOM 0 HE1 TRP A 29 10.642 -12.045 6.761 1.00 40.13 H new ATOM 0 HE3 TRP A 29 15.584 -11.047 4.964 1.00 34.41 H new ATOM 0 HZ2 TRP A 29 12.576 -13.724 7.886 1.00 1.02 H new ATOM 0 HZ3 TRP A 29 16.471 -12.842 6.393 1.00 52.44 H new ATOM 0 HH2 TRP A 29 14.985 -14.164 7.829 1.00 2.02 H new ATOM 457 N ARG A 30 14.558 -6.353 4.192 1.00 52.02 N ATOM 458 CA ARG A 30 15.378 -5.313 3.645 1.00 1.12 C ATOM 459 C ARG A 30 16.556 -5.846 2.904 1.00 61.31 C ATOM 460 O ARG A 30 17.306 -6.648 3.452 1.00 32.23 O ATOM 461 CB ARG A 30 15.924 -4.427 4.771 1.00 3.03 C ATOM 462 CG ARG A 30 14.903 -3.605 5.508 1.00 34.52 C ATOM 463 CD ARG A 30 15.514 -2.939 6.712 1.00 24.43 C ATOM 464 NE ARG A 30 15.849 -3.943 7.702 1.00 72.15 N ATOM 465 CZ ARG A 30 16.186 -3.703 8.983 1.00 41.42 C ATOM 466 NH1 ARG A 30 16.515 -2.470 9.377 1.00 64.51 N ATOM 467 NH2 ARG A 30 16.218 -4.706 9.854 1.00 14.40 N ATOM 0 H ARG A 30 14.824 -6.626 5.138 1.00 52.02 H new ATOM 0 HA ARG A 30 14.742 -4.753 2.960 1.00 1.12 H new ATOM 0 HB2 ARG A 30 16.440 -5.063 5.491 1.00 3.03 H new ATOM 0 HB3 ARG A 30 16.670 -3.753 4.349 1.00 3.03 H new ATOM 0 HG2 ARG A 30 14.489 -2.849 4.841 1.00 34.52 H new ATOM 0 HG3 ARG A 30 14.075 -4.242 5.821 1.00 34.52 H new ATOM 0 HD2 ARG A 30 16.408 -2.387 6.421 1.00 24.43 H new ATOM 0 HD3 ARG A 30 14.816 -2.216 7.134 1.00 24.43 H new ATOM 0 HE ARG A 30 15.828 -4.918 7.402 1.00 72.15 H new ATOM 0 HH11 ARG A 30 16.512 -1.702 8.706 1.00 64.51 H new ATOM 0 HH12 ARG A 30 16.769 -2.296 10.349 1.00 64.51 H new ATOM 0 HH21 ARG A 30 15.988 -5.652 9.551 1.00 14.40 H new ATOM 0 HH22 ARG A 30 16.473 -4.530 10.826 1.00 14.40 H new ATOM 481 N CYS A 31 16.727 -5.437 1.675 1.00 3.32 N ATOM 482 CA CYS A 31 18.005 -5.652 1.052 1.00 5.14 C ATOM 483 C CYS A 31 18.922 -4.645 1.630 1.00 32.13 C ATOM 484 O CYS A 31 18.643 -3.455 1.575 1.00 1.10 O ATOM 485 CB CYS A 31 17.987 -5.500 -0.463 1.00 44.52 C ATOM 486 SG CYS A 31 17.074 -6.766 -1.287 1.00 13.15 S ATOM 0 H CYS A 31 16.025 -4.969 1.102 1.00 3.32 H new ATOM 0 HA CYS A 31 18.315 -6.680 1.241 1.00 5.14 H new ATOM 0 HB2 CYS A 31 17.559 -4.530 -0.718 1.00 44.52 H new ATOM 0 HB3 CYS A 31 19.012 -5.503 -0.833 1.00 44.52 H new ATOM 0 HG CYS A 31 15.804 -6.496 -1.224 1.00 13.15 H new ATOM 492 N LYS A 32 19.922 -5.101 2.276 1.00 53.03 N ATOM 493 CA LYS A 32 20.911 -4.258 2.843 1.00 74.14 C ATOM 494 C LYS A 32 22.236 -4.924 2.603 1.00 23.43 C ATOM 495 O LYS A 32 22.266 -6.149 2.396 1.00 70.12 O ATOM 496 CB LYS A 32 20.647 -4.041 4.342 1.00 73.03 C ATOM 497 CG LYS A 32 19.434 -3.185 4.696 1.00 54.24 C ATOM 498 CD LYS A 32 19.572 -1.748 4.205 1.00 11.21 C ATOM 499 CE LYS A 32 18.365 -0.916 4.612 1.00 22.12 C ATOM 500 NZ LYS A 32 18.439 0.473 4.108 1.00 54.32 N ATOM 0 H LYS A 32 20.085 -6.096 2.433 1.00 53.03 H new ATOM 0 HA LYS A 32 20.897 -3.269 2.385 1.00 74.14 H new ATOM 0 HB2 LYS A 32 20.527 -5.016 4.813 1.00 73.03 H new ATOM 0 HB3 LYS A 32 21.531 -3.581 4.782 1.00 73.03 H new ATOM 0 HG2 LYS A 32 18.539 -3.630 4.261 1.00 54.24 H new ATOM 0 HG3 LYS A 32 19.296 -3.185 5.777 1.00 54.24 H new ATOM 0 HD2 LYS A 32 20.479 -1.305 4.616 1.00 11.21 H new ATOM 0 HD3 LYS A 32 19.676 -1.739 3.120 1.00 11.21 H new ATOM 0 HE2 LYS A 32 17.458 -1.388 4.234 1.00 22.12 H new ATOM 0 HE3 LYS A 32 18.288 -0.901 5.699 1.00 22.12 H new ATOM 0 HZ1 LYS A 32 17.927 1.105 4.756 1.00 54.32 H new ATOM 0 HZ2 LYS A 32 19.434 0.769 4.050 1.00 54.32 H new ATOM 0 HZ3 LYS A 32 18.007 0.523 3.163 1.00 54.32 H new ATOM 514 N ILE A 33 23.318 -4.141 2.655 1.00 62.43 N ATOM 515 CA ILE A 33 24.686 -4.591 2.320 1.00 10.01 C ATOM 516 C ILE A 33 25.043 -5.913 2.998 1.00 11.31 C ATOM 517 O ILE A 33 25.740 -6.762 2.405 1.00 34.23 O ATOM 518 CB ILE A 33 25.744 -3.494 2.656 1.00 44.23 C ATOM 519 CG1 ILE A 33 25.452 -2.222 1.845 1.00 62.52 C ATOM 520 CG2 ILE A 33 27.163 -3.988 2.379 1.00 24.01 C ATOM 521 CD1 ILE A 33 26.414 -1.081 2.102 1.00 43.42 C ATOM 0 H ILE A 33 23.275 -3.161 2.934 1.00 62.43 H new ATOM 0 HA ILE A 33 24.703 -4.764 1.244 1.00 10.01 H new ATOM 0 HB ILE A 33 25.674 -3.266 3.720 1.00 44.23 H new ATOM 0 HG12 ILE A 33 25.476 -2.469 0.784 1.00 62.52 H new ATOM 0 HG13 ILE A 33 24.440 -1.886 2.071 1.00 62.52 H new ATOM 0 HG21 ILE A 33 27.876 -3.201 2.623 1.00 24.01 H new ATOM 0 HG22 ILE A 33 27.368 -4.866 2.991 1.00 24.01 H new ATOM 0 HG23 ILE A 33 27.258 -4.250 1.325 1.00 24.01 H new ATOM 0 HD11 ILE A 33 26.134 -0.224 1.489 1.00 43.42 H new ATOM 0 HD12 ILE A 33 26.375 -0.802 3.155 1.00 43.42 H new ATOM 0 HD13 ILE A 33 27.426 -1.394 1.847 1.00 43.42 H new ATOM 533 N LYS A 34 24.557 -6.090 4.216 1.00 51.51 N ATOM 534 CA LYS A 34 24.723 -7.336 4.928 1.00 25.33 C ATOM 535 C LYS A 34 24.088 -8.491 4.143 1.00 13.54 C ATOM 536 O LYS A 34 24.795 -9.291 3.534 1.00 51.13 O ATOM 537 CB LYS A 34 24.087 -7.276 6.325 1.00 24.45 C ATOM 538 CG LYS A 34 24.714 -6.284 7.281 1.00 33.13 C ATOM 539 CD LYS A 34 24.030 -6.347 8.641 1.00 31.41 C ATOM 540 CE LYS A 34 24.716 -5.460 9.667 1.00 21.10 C ATOM 541 NZ LYS A 34 26.116 -5.875 9.920 1.00 32.25 N ATOM 0 H LYS A 34 24.041 -5.377 4.731 1.00 51.51 H new ATOM 0 HA LYS A 34 25.794 -7.505 5.036 1.00 25.33 H new ATOM 0 HB2 LYS A 34 23.031 -7.031 6.215 1.00 24.45 H new ATOM 0 HB3 LYS A 34 24.139 -8.269 6.772 1.00 24.45 H new ATOM 0 HG2 LYS A 34 25.777 -6.499 7.392 1.00 33.13 H new ATOM 0 HG3 LYS A 34 24.633 -5.276 6.873 1.00 33.13 H new ATOM 0 HD2 LYS A 34 22.989 -6.042 8.537 1.00 31.41 H new ATOM 0 HD3 LYS A 34 24.027 -7.377 8.997 1.00 31.41 H new ATOM 0 HE2 LYS A 34 24.702 -4.427 9.319 1.00 21.10 H new ATOM 0 HE3 LYS A 34 24.156 -5.489 10.602 1.00 21.10 H new ATOM 0 HZ1 LYS A 34 26.461 -5.421 10.790 1.00 32.25 H new ATOM 0 HZ2 LYS A 34 26.157 -6.908 10.029 1.00 32.25 H new ATOM 0 HZ3 LYS A 34 26.713 -5.588 9.119 1.00 32.25 H new ATOM 555 N LEU A 35 22.767 -8.492 4.079 1.00 55.11 N ATOM 556 CA LEU A 35 21.950 -9.580 3.532 1.00 72.23 C ATOM 557 C LEU A 35 20.531 -9.062 3.416 1.00 74.33 C ATOM 558 O LEU A 35 20.258 -7.903 3.763 1.00 13.43 O ATOM 559 CB LEU A 35 21.847 -10.838 4.482 1.00 51.35 C ATOM 560 CG LEU A 35 23.038 -11.815 4.705 1.00 12.44 C ATOM 561 CD1 LEU A 35 23.713 -12.245 3.415 1.00 32.33 C ATOM 562 CD2 LEU A 35 24.026 -11.342 5.771 1.00 44.10 C ATOM 0 H LEU A 35 22.207 -7.710 4.417 1.00 55.11 H new ATOM 0 HA LEU A 35 22.415 -9.881 2.593 1.00 72.23 H new ATOM 0 HB2 LEU A 35 21.561 -10.464 5.465 1.00 51.35 H new ATOM 0 HB3 LEU A 35 21.015 -11.439 4.115 1.00 51.35 H new ATOM 0 HG LEU A 35 22.587 -12.719 5.114 1.00 12.44 H new ATOM 0 HD11 LEU A 35 24.534 -12.925 3.643 1.00 32.33 H new ATOM 0 HD12 LEU A 35 22.989 -12.751 2.777 1.00 32.33 H new ATOM 0 HD13 LEU A 35 24.101 -11.368 2.898 1.00 32.33 H new ATOM 0 HD21 LEU A 35 24.829 -12.072 5.872 1.00 44.10 H new ATOM 0 HD22 LEU A 35 24.445 -10.380 5.477 1.00 44.10 H new ATOM 0 HD23 LEU A 35 23.509 -11.236 6.725 1.00 44.10 H new ATOM 574 N CYS A 36 19.646 -9.914 2.931 1.00 44.24 N ATOM 575 CA CYS A 36 18.227 -9.676 2.983 1.00 23.13 C ATOM 576 C CYS A 36 17.821 -9.887 4.446 1.00 52.22 C ATOM 577 O CYS A 36 17.926 -11.005 4.966 1.00 1.12 O ATOM 578 CB CYS A 36 17.484 -10.675 2.052 1.00 4.44 C ATOM 579 SG CYS A 36 15.701 -10.533 2.065 1.00 13.32 S ATOM 0 H CYS A 36 19.901 -10.796 2.487 1.00 44.24 H new ATOM 0 HA CYS A 36 17.969 -8.673 2.644 1.00 23.13 H new ATOM 0 HB2 CYS A 36 17.838 -10.530 1.031 1.00 4.44 H new ATOM 0 HB3 CYS A 36 17.755 -11.690 2.342 1.00 4.44 H new ATOM 0 HG CYS A 36 15.215 -11.258 3.028 1.00 13.32 H new ATOM 585 N LEU A 37 17.424 -8.829 5.111 1.00 55.04 N ATOM 586 CA LEU A 37 17.157 -8.855 6.523 1.00 73.21 C ATOM 587 C LEU A 37 15.817 -8.196 6.876 1.00 72.32 C ATOM 588 O LEU A 37 15.618 -7.004 6.612 1.00 64.00 O ATOM 589 CB LEU A 37 18.285 -8.107 7.216 1.00 2.53 C ATOM 590 CG LEU A 37 18.098 -7.822 8.688 1.00 64.25 C ATOM 591 CD1 LEU A 37 18.169 -9.094 9.526 1.00 15.34 C ATOM 592 CD2 LEU A 37 19.088 -6.779 9.153 1.00 13.44 C ATOM 0 H LEU A 37 17.277 -7.917 4.679 1.00 55.04 H new ATOM 0 HA LEU A 37 17.097 -9.893 6.851 1.00 73.21 H new ATOM 0 HB2 LEU A 37 19.202 -8.683 7.093 1.00 2.53 H new ATOM 0 HB3 LEU A 37 18.433 -7.158 6.700 1.00 2.53 H new ATOM 0 HG LEU A 37 17.096 -7.418 8.830 1.00 64.25 H new ATOM 0 HD11 LEU A 37 18.030 -8.845 10.578 1.00 15.34 H new ATOM 0 HD12 LEU A 37 17.386 -9.783 9.209 1.00 15.34 H new ATOM 0 HD13 LEU A 37 19.143 -9.565 9.391 1.00 15.34 H new ATOM 0 HD21 LEU A 37 18.940 -6.585 10.215 1.00 13.44 H new ATOM 0 HD22 LEU A 37 20.103 -7.141 8.988 1.00 13.44 H new ATOM 0 HD23 LEU A 37 18.936 -5.857 8.591 1.00 13.44 H new ATOM 604 N LYS A 38 14.904 -8.990 7.437 1.00 20.14 N ATOM 605 CA LYS A 38 13.622 -8.542 7.958 1.00 2.22 C ATOM 606 C LYS A 38 13.766 -7.277 8.784 1.00 44.20 C ATOM 607 O LYS A 38 14.702 -7.143 9.595 1.00 63.24 O ATOM 608 CB LYS A 38 13.036 -9.638 8.847 1.00 62.04 C ATOM 609 CG LYS A 38 11.632 -9.349 9.353 1.00 61.55 C ATOM 610 CD LYS A 38 11.116 -10.454 10.256 1.00 41.03 C ATOM 611 CE LYS A 38 11.953 -10.586 11.521 1.00 44.22 C ATOM 612 NZ LYS A 38 11.402 -11.586 12.447 1.00 74.00 N ATOM 0 H LYS A 38 15.046 -9.995 7.542 1.00 20.14 H new ATOM 0 HA LYS A 38 12.969 -8.331 7.112 1.00 2.22 H new ATOM 0 HB2 LYS A 38 13.023 -10.574 8.289 1.00 62.04 H new ATOM 0 HB3 LYS A 38 13.695 -9.786 9.703 1.00 62.04 H new ATOM 0 HG2 LYS A 38 11.630 -8.405 9.898 1.00 61.55 H new ATOM 0 HG3 LYS A 38 10.958 -9.229 8.505 1.00 61.55 H new ATOM 0 HD2 LYS A 38 10.080 -10.250 10.525 1.00 41.03 H new ATOM 0 HD3 LYS A 38 11.124 -11.400 9.714 1.00 41.03 H new ATOM 0 HE2 LYS A 38 12.973 -10.863 11.253 1.00 44.22 H new ATOM 0 HE3 LYS A 38 12.007 -9.619 12.022 1.00 44.22 H new ATOM 0 HZ1 LYS A 38 12.003 -11.643 13.294 1.00 74.00 H new ATOM 0 HZ2 LYS A 38 10.439 -11.309 12.724 1.00 74.00 H new ATOM 0 HZ3 LYS A 38 11.374 -12.514 11.979 1.00 74.00 H new ATOM 626 N ILE A 39 12.889 -6.349 8.548 1.00 31.11 N ATOM 627 CA ILE A 39 12.857 -5.149 9.311 1.00 52.32 C ATOM 628 C ILE A 39 12.024 -5.449 10.562 1.00 4.32 C ATOM 629 O ILE A 39 12.605 -5.572 11.642 1.00 5.11 O ATOM 630 CB ILE A 39 12.337 -3.904 8.455 1.00 32.54 C ATOM 631 CG1 ILE A 39 12.618 -2.529 9.130 1.00 73.12 C ATOM 632 CG2 ILE A 39 10.875 -4.018 8.017 1.00 51.25 C ATOM 633 CD1 ILE A 39 11.889 -2.246 10.432 1.00 54.42 C ATOM 634 OXT ILE A 39 10.810 -5.706 10.439 1.00 0.00 O ATOM 0 H ILE A 39 12.177 -6.407 7.820 1.00 31.11 H new ATOM 0 HA ILE A 39 13.858 -4.841 9.614 1.00 52.32 H new ATOM 0 HB ILE A 39 12.936 -3.943 7.545 1.00 32.54 H new ATOM 0 HG12 ILE A 39 13.689 -2.454 9.317 1.00 73.12 H new ATOM 0 HG13 ILE A 39 12.363 -1.743 8.419 1.00 73.12 H new ATOM 0 HG21 ILE A 39 10.598 -3.135 7.441 1.00 51.25 H new ATOM 0 HG22 ILE A 39 10.748 -4.908 7.400 1.00 51.25 H new ATOM 0 HG23 ILE A 39 10.236 -4.093 8.897 1.00 51.25 H new ATOM 0 HD11 ILE A 39 12.170 -1.259 10.799 1.00 54.42 H new ATOM 0 HD12 ILE A 39 10.813 -2.277 10.261 1.00 54.42 H new ATOM 0 HD13 ILE A 39 12.160 -2.999 11.172 1.00 54.42 H new