USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=14 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 106:sc= -8.4! USER MOD Set 1.2: A 36 CYS SG : rot 89:sc= -5.86! USER MOD Set 2.1: A 8 CYS SG : rot 57:sc= -3.75! USER MOD Set 2.2: A 31 CYS SG : rot -98:sc= -10.7! USER MOD Set 3.1: A 7 SER OG : rot -120:sc= -0.177 USER MOD Set 3.2: A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 4.1: A 4 CYS SG : rot 177:sc= -1.78! USER MOD Set 4.2: A 15 LYS NZ :NH3+ -127:sc= 0.541 (180deg=0.403) USER MOD Set 4.3: A 17 CYS SG : rot -160:sc= -6.42! USER MOD Single : A 11 LYS NZ :NH3+ -168:sc= -0.0199 (180deg=-0.147) USER MOD Single : A 18 LYS NZ :NH3+ -119:sc= -0.102 (180deg=-0.944) USER MOD Single : A 20 LYS NZ :NH3+ -163:sc= -0.0484 (180deg=-0.297) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 153:sc= -0.157 (180deg=-0.65) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ -166:sc= -0.0222 (180deg=-0.218) 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 22 N PHE A 2 2.299 -0.289 -3.021 1.00 31.01 N ATOM 23 CA PHE A 2 3.622 -0.649 -2.514 1.00 43.13 C ATOM 24 C PHE A 2 4.500 -1.104 -3.675 1.00 53.02 C ATOM 25 O PHE A 2 4.763 -2.302 -3.860 1.00 11.11 O ATOM 26 CB PHE A 2 3.515 -1.729 -1.410 1.00 14.13 C ATOM 27 CG PHE A 2 4.736 -1.943 -0.553 1.00 71.00 C ATOM 28 CD1 PHE A 2 4.950 -1.129 0.540 1.00 32.01 C ATOM 29 CD2 PHE A 2 5.635 -2.981 -0.799 1.00 1.21 C ATOM 30 CE1 PHE A 2 6.027 -1.324 1.367 1.00 3.24 C ATOM 31 CE2 PHE A 2 6.714 -3.181 0.042 1.00 60.20 C ATOM 32 CZ PHE A 2 6.905 -2.347 1.123 1.00 23.14 C ATOM 0 HA PHE A 2 4.086 0.224 -2.054 1.00 43.13 H new ATOM 0 HB2 PHE A 2 2.682 -1.467 -0.757 1.00 14.13 H new ATOM 0 HB3 PHE A 2 3.262 -2.677 -1.885 1.00 14.13 H new ATOM 0 HD1 PHE A 2 4.259 -0.326 0.748 1.00 32.01 H new ATOM 0 HD2 PHE A 2 5.488 -3.630 -1.649 1.00 1.21 H new ATOM 0 HE1 PHE A 2 6.183 -0.670 2.212 1.00 3.24 H new ATOM 0 HE2 PHE A 2 7.406 -3.989 -0.147 1.00 60.20 H new ATOM 0 HZ PHE A 2 7.749 -2.500 1.779 1.00 23.14 H new ATOM 42 N GLU A 3 4.862 -0.163 -4.513 1.00 21.31 N ATOM 43 CA GLU A 3 5.679 -0.454 -5.650 1.00 52.51 C ATOM 44 C GLU A 3 7.113 -0.091 -5.345 1.00 23.35 C ATOM 45 O GLU A 3 7.385 0.922 -4.686 1.00 30.53 O ATOM 46 CB GLU A 3 5.191 0.287 -6.896 1.00 23.44 C ATOM 47 CG GLU A 3 5.953 -0.088 -8.155 1.00 74.33 C ATOM 48 CD GLU A 3 5.514 0.680 -9.356 1.00 3.33 C ATOM 49 OE1 GLU A 3 4.550 0.265 -10.018 1.00 71.31 O ATOM 50 OE2 GLU A 3 6.140 1.700 -9.682 1.00 22.05 O ATOM 0 H GLU A 3 4.597 0.818 -4.421 1.00 21.31 H new ATOM 0 HA GLU A 3 5.611 -1.521 -5.860 1.00 52.51 H new ATOM 0 HB2 GLU A 3 4.132 0.076 -7.044 1.00 23.44 H new ATOM 0 HB3 GLU A 3 5.282 1.361 -6.731 1.00 23.44 H new ATOM 0 HG2 GLU A 3 7.017 0.081 -7.992 1.00 74.33 H new ATOM 0 HG3 GLU A 3 5.825 -1.154 -8.346 1.00 74.33 H new ATOM 57 N CYS A 4 8.007 -0.915 -5.804 1.00 15.53 N ATOM 58 CA CYS A 4 9.413 -0.752 -5.604 1.00 15.53 C ATOM 59 C CYS A 4 10.116 -1.718 -6.557 1.00 31.23 C ATOM 60 O CYS A 4 9.447 -2.463 -7.281 1.00 41.15 O ATOM 61 CB CYS A 4 9.763 -1.011 -4.103 1.00 42.44 C ATOM 62 SG CYS A 4 11.526 -1.058 -3.686 1.00 42.33 S ATOM 0 H CYS A 4 7.768 -1.746 -6.345 1.00 15.53 H new ATOM 0 HA CYS A 4 9.746 0.262 -5.823 1.00 15.53 H new ATOM 0 HB2 CYS A 4 9.290 -0.234 -3.502 1.00 42.44 H new ATOM 0 HB3 CYS A 4 9.316 -1.960 -3.806 1.00 42.44 H new ATOM 0 HG CYS A 4 11.664 -1.223 -2.404 1.00 42.33 H new ATOM 68 N VAL A 5 11.407 -1.742 -6.535 1.00 13.55 N ATOM 69 CA VAL A 5 12.191 -2.569 -7.422 1.00 53.01 C ATOM 70 C VAL A 5 13.004 -3.471 -6.571 1.00 22.43 C ATOM 71 O VAL A 5 14.022 -3.067 -6.017 1.00 42.24 O ATOM 72 CB VAL A 5 13.125 -1.738 -8.343 1.00 12.42 C ATOM 73 CG1 VAL A 5 13.956 -2.638 -9.240 1.00 62.25 C ATOM 74 CG2 VAL A 5 12.317 -0.810 -9.192 1.00 44.42 C ATOM 0 H VAL A 5 11.967 -1.181 -5.893 1.00 13.55 H new ATOM 0 HA VAL A 5 11.520 -3.121 -8.080 1.00 53.01 H new ATOM 0 HB VAL A 5 13.797 -1.165 -7.704 1.00 12.42 H new ATOM 0 HG11 VAL A 5 14.600 -2.027 -9.873 1.00 62.25 H new ATOM 0 HG12 VAL A 5 14.570 -3.296 -8.626 1.00 62.25 H new ATOM 0 HG13 VAL A 5 13.295 -3.238 -9.866 1.00 62.25 H new ATOM 0 HG21 VAL A 5 12.982 -0.232 -9.834 1.00 44.42 H new ATOM 0 HG22 VAL A 5 11.629 -1.388 -9.809 1.00 44.42 H new ATOM 0 HG23 VAL A 5 11.750 -0.133 -8.553 1.00 44.42 H new ATOM 84 N PHE A 6 12.577 -4.683 -6.451 1.00 43.14 N ATOM 85 CA PHE A 6 13.204 -5.560 -5.547 1.00 31.14 C ATOM 86 C PHE A 6 14.220 -6.370 -6.273 1.00 11.35 C ATOM 87 O PHE A 6 14.010 -7.533 -6.589 1.00 12.11 O ATOM 88 CB PHE A 6 12.222 -6.460 -4.843 1.00 62.12 C ATOM 89 CG PHE A 6 12.734 -7.065 -3.548 1.00 12.31 C ATOM 90 CD1 PHE A 6 13.504 -8.213 -3.542 1.00 41.04 C ATOM 91 CD2 PHE A 6 12.395 -6.490 -2.329 1.00 13.52 C ATOM 92 CE1 PHE A 6 13.925 -8.775 -2.357 1.00 22.53 C ATOM 93 CE2 PHE A 6 12.814 -7.044 -1.139 1.00 34.20 C ATOM 94 CZ PHE A 6 13.580 -8.194 -1.152 1.00 22.21 C ATOM 0 H PHE A 6 11.795 -5.080 -6.972 1.00 43.14 H new ATOM 0 HA PHE A 6 13.686 -4.958 -4.777 1.00 31.14 H new ATOM 0 HB2 PHE A 6 11.317 -5.892 -4.630 1.00 62.12 H new ATOM 0 HB3 PHE A 6 11.940 -7.267 -5.519 1.00 62.12 H new ATOM 0 HD1 PHE A 6 13.779 -8.675 -4.479 1.00 41.04 H new ATOM 0 HD2 PHE A 6 11.793 -5.594 -2.314 1.00 13.52 H new ATOM 0 HE1 PHE A 6 14.526 -9.672 -2.370 1.00 22.53 H new ATOM 0 HE2 PHE A 6 12.545 -6.582 -0.201 1.00 34.20 H new ATOM 0 HZ PHE A 6 13.908 -8.637 -0.223 1.00 22.21 H new ATOM 104 N SER A 7 15.217 -5.704 -6.710 1.00 71.15 N ATOM 105 CA SER A 7 16.387 -6.391 -7.190 1.00 64.33 C ATOM 106 C SER A 7 17.332 -6.525 -5.996 1.00 2.40 C ATOM 107 O SER A 7 18.424 -7.046 -6.080 1.00 21.51 O ATOM 108 CB SER A 7 17.034 -5.596 -8.286 1.00 2.24 C ATOM 109 OG SER A 7 16.079 -5.158 -9.236 1.00 11.53 O ATOM 0 H SER A 7 15.263 -4.686 -6.752 1.00 71.15 H new ATOM 0 HA SER A 7 16.135 -7.370 -7.599 1.00 64.33 H new ATOM 0 HB2 SER A 7 17.547 -4.734 -7.859 1.00 2.24 H new ATOM 0 HB3 SER A 7 17.791 -6.204 -8.782 1.00 2.24 H new ATOM 0 HG SER A 7 16.306 -5.520 -10.118 1.00 11.53 H new ATOM 115 N CYS A 8 16.868 -5.955 -4.897 1.00 72.14 N ATOM 116 CA CYS A 8 17.500 -5.944 -3.589 1.00 32.34 C ATOM 117 C CYS A 8 18.854 -5.204 -3.581 1.00 73.42 C ATOM 118 O CYS A 8 19.575 -5.186 -2.579 1.00 73.21 O ATOM 119 CB CYS A 8 17.519 -7.355 -2.943 1.00 42.25 C ATOM 120 SG CYS A 8 17.891 -7.382 -1.166 1.00 33.31 S ATOM 0 H CYS A 8 15.980 -5.454 -4.895 1.00 72.14 H new ATOM 0 HA CYS A 8 16.874 -5.342 -2.930 1.00 32.34 H new ATOM 0 HB2 CYS A 8 16.548 -7.824 -3.103 1.00 42.25 H new ATOM 0 HB3 CYS A 8 18.257 -7.966 -3.463 1.00 42.25 H new ATOM 0 HG CYS A 8 17.031 -6.642 -0.531 1.00 33.31 H new ATOM 126 N ASP A 9 19.162 -4.563 -4.701 1.00 24.14 N ATOM 127 CA ASP A 9 20.316 -3.671 -4.810 1.00 73.21 C ATOM 128 C ASP A 9 20.096 -2.536 -3.881 1.00 42.01 C ATOM 129 O ASP A 9 18.982 -2.110 -3.735 1.00 71.13 O ATOM 130 CB ASP A 9 20.383 -3.041 -6.183 1.00 32.22 C ATOM 131 CG ASP A 9 20.696 -3.988 -7.304 1.00 2.43 C ATOM 132 OD1 ASP A 9 19.797 -4.655 -7.784 1.00 23.04 O ATOM 133 OD2 ASP A 9 21.856 -4.034 -7.755 1.00 44.23 O ATOM 0 H ASP A 9 18.621 -4.645 -5.562 1.00 24.14 H new ATOM 0 HA ASP A 9 21.217 -4.248 -4.601 1.00 73.21 H new ATOM 0 HB2 ASP A 9 19.428 -2.559 -6.391 1.00 32.22 H new ATOM 0 HB3 ASP A 9 21.140 -2.256 -6.169 1.00 32.22 H new ATOM 138 N ILE A 10 21.126 -1.999 -3.319 1.00 5.54 N ATOM 139 CA ILE A 10 20.958 -0.871 -2.411 1.00 31.24 C ATOM 140 C ILE A 10 20.766 0.441 -3.172 1.00 63.32 C ATOM 141 O ILE A 10 20.441 1.474 -2.588 1.00 34.33 O ATOM 142 CB ILE A 10 22.092 -0.759 -1.363 1.00 24.02 C ATOM 143 CG1 ILE A 10 23.474 -0.681 -2.035 1.00 61.52 C ATOM 144 CG2 ILE A 10 22.012 -1.931 -0.403 1.00 23.43 C ATOM 145 CD1 ILE A 10 24.637 -0.612 -1.063 1.00 12.41 C ATOM 0 H ILE A 10 22.089 -2.304 -3.458 1.00 5.54 H new ATOM 0 HA ILE A 10 20.045 -1.069 -1.850 1.00 31.24 H new ATOM 0 HB ILE A 10 21.960 0.167 -0.803 1.00 24.02 H new ATOM 0 HG12 ILE A 10 23.603 -1.553 -2.677 1.00 61.52 H new ATOM 0 HG13 ILE A 10 23.502 0.197 -2.680 1.00 61.52 H new ATOM 0 HG21 ILE A 10 22.810 -1.852 0.335 1.00 23.43 H new ATOM 0 HG22 ILE A 10 21.047 -1.921 0.104 1.00 23.43 H new ATOM 0 HG23 ILE A 10 22.121 -2.863 -0.957 1.00 23.43 H new ATOM 0 HD11 ILE A 10 25.573 -0.559 -1.619 1.00 12.41 H new ATOM 0 HD12 ILE A 10 24.536 0.275 -0.437 1.00 12.41 H new ATOM 0 HD13 ILE A 10 24.638 -1.502 -0.434 1.00 12.41 H new ATOM 157 N LYS A 11 20.978 0.392 -4.470 1.00 20.44 N ATOM 158 CA LYS A 11 20.733 1.539 -5.319 1.00 3.54 C ATOM 159 C LYS A 11 19.273 1.549 -5.803 1.00 52.25 C ATOM 160 O LYS A 11 18.680 2.618 -6.006 1.00 54.21 O ATOM 161 CB LYS A 11 21.699 1.569 -6.519 1.00 35.52 C ATOM 162 CG LYS A 11 21.534 2.804 -7.403 1.00 1.13 C ATOM 163 CD LYS A 11 22.499 2.805 -8.573 1.00 0.15 C ATOM 164 CE LYS A 11 22.321 4.051 -9.432 1.00 13.20 C ATOM 165 NZ LYS A 11 20.982 4.116 -10.065 1.00 2.32 N ATOM 0 H LYS A 11 21.321 -0.433 -4.962 1.00 20.44 H new ATOM 0 HA LYS A 11 20.912 2.436 -4.726 1.00 3.54 H new ATOM 0 HB2 LYS A 11 22.724 1.530 -6.151 1.00 35.52 H new ATOM 0 HB3 LYS A 11 21.543 0.676 -7.124 1.00 35.52 H new ATOM 0 HG2 LYS A 11 20.511 2.846 -7.778 1.00 1.13 H new ATOM 0 HG3 LYS A 11 21.691 3.701 -6.804 1.00 1.13 H new ATOM 0 HD2 LYS A 11 23.523 2.758 -8.203 1.00 0.15 H new ATOM 0 HD3 LYS A 11 22.339 1.915 -9.181 1.00 0.15 H new ATOM 0 HE2 LYS A 11 22.472 4.938 -8.816 1.00 13.20 H new ATOM 0 HE3 LYS A 11 23.087 4.067 -10.207 1.00 13.20 H new ATOM 0 HZ1 LYS A 11 20.977 4.861 -10.791 1.00 2.32 H new ATOM 0 HZ2 LYS A 11 20.762 3.201 -10.507 1.00 2.32 H new ATOM 0 HZ3 LYS A 11 20.266 4.332 -9.342 1.00 2.32 H new ATOM 179 N LYS A 12 18.689 0.375 -5.964 1.00 11.54 N ATOM 180 CA LYS A 12 17.311 0.291 -6.447 1.00 51.33 C ATOM 181 C LYS A 12 16.414 0.165 -5.244 1.00 71.15 C ATOM 182 O LYS A 12 15.538 1.000 -4.985 1.00 72.03 O ATOM 183 CB LYS A 12 17.094 -0.936 -7.346 1.00 64.42 C ATOM 184 CG LYS A 12 18.170 -1.182 -8.381 1.00 20.44 C ATOM 185 CD LYS A 12 17.726 -2.244 -9.357 1.00 62.34 C ATOM 186 CE LYS A 12 18.838 -2.655 -10.301 1.00 4.15 C ATOM 187 NZ LYS A 12 18.384 -3.687 -11.252 1.00 30.54 N ATOM 0 H LYS A 12 19.133 -0.523 -5.773 1.00 11.54 H new ATOM 0 HA LYS A 12 17.089 1.182 -7.035 1.00 51.33 H new ATOM 0 HB2 LYS A 12 17.014 -1.820 -6.713 1.00 64.42 H new ATOM 0 HB3 LYS A 12 16.139 -0.825 -7.859 1.00 64.42 H new ATOM 0 HG2 LYS A 12 18.389 -0.257 -8.915 1.00 20.44 H new ATOM 0 HG3 LYS A 12 19.092 -1.493 -7.890 1.00 20.44 H new ATOM 0 HD2 LYS A 12 17.377 -3.118 -8.807 1.00 62.34 H new ATOM 0 HD3 LYS A 12 16.880 -1.873 -9.935 1.00 62.34 H new ATOM 0 HE2 LYS A 12 19.192 -1.783 -10.850 1.00 4.15 H new ATOM 0 HE3 LYS A 12 19.683 -3.034 -9.727 1.00 4.15 H new ATOM 0 HZ1 LYS A 12 19.168 -3.946 -11.884 1.00 30.54 H new ATOM 0 HZ2 LYS A 12 18.069 -4.528 -10.727 1.00 30.54 H new ATOM 0 HZ3 LYS A 12 17.593 -3.315 -11.816 1.00 30.54 H new ATOM 201 N GLU A 13 16.656 -0.882 -4.514 1.00 4.13 N ATOM 202 CA GLU A 13 16.008 -1.162 -3.314 1.00 12.13 C ATOM 203 C GLU A 13 16.833 -0.522 -2.182 1.00 22.10 C ATOM 204 O GLU A 13 17.713 0.300 -2.455 1.00 3.54 O ATOM 205 CB GLU A 13 15.940 -2.671 -3.163 1.00 73.13 C ATOM 206 CG GLU A 13 14.541 -3.169 -2.983 1.00 51.21 C ATOM 207 CD GLU A 13 13.951 -2.707 -1.695 1.00 21.02 C ATOM 208 OE1 GLU A 13 13.783 -1.470 -1.515 1.00 41.32 O ATOM 209 OE2 GLU A 13 13.678 -3.555 -0.848 1.00 52.24 O ATOM 0 H GLU A 13 17.349 -1.585 -4.771 1.00 4.13 H new ATOM 0 HA GLU A 13 14.994 -0.762 -3.285 1.00 12.13 H new ATOM 0 HB2 GLU A 13 16.378 -3.141 -4.044 1.00 73.13 H new ATOM 0 HB3 GLU A 13 16.543 -2.974 -2.307 1.00 73.13 H new ATOM 0 HG2 GLU A 13 13.923 -2.823 -3.811 1.00 51.21 H new ATOM 0 HG3 GLU A 13 14.536 -4.259 -3.015 1.00 51.21 H new ATOM 216 N GLY A 14 16.527 -0.814 -0.958 1.00 72.31 N ATOM 217 CA GLY A 14 17.346 -0.301 0.133 1.00 65.24 C ATOM 218 C GLY A 14 16.493 0.315 1.186 1.00 62.25 C ATOM 219 O GLY A 14 16.714 1.471 1.594 1.00 34.31 O ATOM 0 H GLY A 14 15.736 -1.392 -0.675 1.00 72.31 H new ATOM 0 HA2 GLY A 14 17.936 -1.110 0.563 1.00 65.24 H new ATOM 0 HA3 GLY A 14 18.050 0.438 -0.250 1.00 65.24 H new ATOM 223 N LYS A 15 15.552 -0.473 1.651 1.00 1.14 N ATOM 224 CA LYS A 15 14.459 -0.043 2.519 1.00 64.44 C ATOM 225 C LYS A 15 13.495 -1.234 2.603 1.00 73.35 C ATOM 226 O LYS A 15 13.774 -2.252 1.980 1.00 32.32 O ATOM 227 CB LYS A 15 13.758 1.188 1.868 1.00 1.31 C ATOM 228 CG LYS A 15 13.221 0.910 0.478 1.00 41.33 C ATOM 229 CD LYS A 15 12.853 2.175 -0.253 1.00 3.45 C ATOM 230 CE LYS A 15 12.407 1.868 -1.671 1.00 15.14 C ATOM 231 NZ LYS A 15 13.422 1.081 -2.419 1.00 42.43 N ATOM 0 H LYS A 15 15.517 -1.469 1.433 1.00 1.14 H new ATOM 0 HA LYS A 15 14.801 0.249 3.512 1.00 64.44 H new ATOM 0 HB2 LYS A 15 12.937 1.510 2.509 1.00 1.31 H new ATOM 0 HB3 LYS A 15 14.466 2.015 1.817 1.00 1.31 H new ATOM 0 HG2 LYS A 15 13.970 0.365 -0.097 1.00 41.33 H new ATOM 0 HG3 LYS A 15 12.344 0.266 0.551 1.00 41.33 H new ATOM 0 HD2 LYS A 15 12.054 2.690 0.281 1.00 3.45 H new ATOM 0 HD3 LYS A 15 13.709 2.850 -0.274 1.00 3.45 H new ATOM 0 HE2 LYS A 15 11.468 1.315 -1.643 1.00 15.14 H new ATOM 0 HE3 LYS A 15 12.211 2.801 -2.199 1.00 15.14 H new ATOM 0 HZ1 LYS A 15 13.640 1.560 -3.316 1.00 42.43 H new ATOM 0 HZ2 LYS A 15 14.288 1.001 -1.849 1.00 42.43 H new ATOM 0 HZ3 LYS A 15 13.048 0.131 -2.616 1.00 42.43 H new ATOM 245 N PRO A 16 12.385 -1.175 3.377 1.00 62.25 N ATOM 246 CA PRO A 16 11.427 -2.269 3.404 1.00 2.33 C ATOM 247 C PRO A 16 10.594 -2.293 2.140 1.00 0.14 C ATOM 248 O PRO A 16 9.820 -1.362 1.882 1.00 61.32 O ATOM 249 CB PRO A 16 10.533 -1.974 4.622 1.00 44.30 C ATOM 250 CG PRO A 16 11.106 -0.759 5.285 1.00 13.22 C ATOM 251 CD PRO A 16 11.985 -0.080 4.277 1.00 24.12 C ATOM 0 HA PRO A 16 11.921 -3.239 3.469 1.00 2.33 H new ATOM 0 HB2 PRO A 16 9.502 -1.798 4.313 1.00 44.30 H new ATOM 0 HB3 PRO A 16 10.520 -2.821 5.308 1.00 44.30 H new ATOM 0 HG2 PRO A 16 10.312 -0.090 5.616 1.00 13.22 H new ATOM 0 HG3 PRO A 16 11.678 -1.037 6.170 1.00 13.22 H new ATOM 0 HD2 PRO A 16 11.450 0.704 3.742 1.00 24.12 H new ATOM 0 HD3 PRO A 16 12.849 0.388 4.748 1.00 24.12 H new ATOM 259 N CYS A 17 10.801 -3.292 1.326 1.00 71.33 N ATOM 260 CA CYS A 17 10.036 -3.463 0.130 1.00 72.45 C ATOM 261 C CYS A 17 9.587 -4.916 -0.088 1.00 55.31 C ATOM 262 O CYS A 17 9.582 -5.731 0.876 1.00 21.03 O ATOM 263 CB CYS A 17 10.707 -2.818 -1.084 1.00 22.43 C ATOM 264 SG CYS A 17 10.651 -1.018 -1.033 1.00 63.13 S ATOM 0 H CYS A 17 11.509 -4.011 1.478 1.00 71.33 H new ATOM 0 HA CYS A 17 9.106 -2.911 0.265 1.00 72.45 H new ATOM 0 HB2 CYS A 17 11.746 -3.144 -1.136 1.00 22.43 H new ATOM 0 HB3 CYS A 17 10.217 -3.167 -1.993 1.00 22.43 H new ATOM 0 HG CYS A 17 10.835 -0.544 -2.229 1.00 63.13 H new ATOM 270 N LYS A 18 9.203 -5.238 -1.328 1.00 50.41 N ATOM 271 CA LYS A 18 8.473 -6.458 -1.622 1.00 51.43 C ATOM 272 C LYS A 18 9.280 -7.461 -2.442 1.00 35.03 C ATOM 273 O LYS A 18 9.596 -7.213 -3.580 1.00 15.23 O ATOM 274 CB LYS A 18 7.103 -6.141 -2.246 1.00 31.30 C ATOM 275 CG LYS A 18 7.035 -5.510 -3.644 1.00 42.43 C ATOM 276 CD LYS A 18 7.823 -4.187 -3.841 1.00 25.32 C ATOM 277 CE LYS A 18 9.212 -4.444 -4.458 1.00 22.32 C ATOM 278 NZ LYS A 18 9.096 -5.073 -5.792 1.00 43.41 N ATOM 0 H LYS A 18 9.392 -4.659 -2.146 1.00 50.41 H new ATOM 0 HA LYS A 18 8.292 -6.958 -0.671 1.00 51.43 H new ATOM 0 HB2 LYS A 18 6.537 -7.072 -2.280 1.00 31.30 H new ATOM 0 HB3 LYS A 18 6.579 -5.474 -1.561 1.00 31.30 H new ATOM 0 HG2 LYS A 18 7.404 -6.238 -4.366 1.00 42.43 H new ATOM 0 HG3 LYS A 18 5.988 -5.324 -3.885 1.00 42.43 H new ATOM 0 HD2 LYS A 18 7.255 -3.517 -4.486 1.00 25.32 H new ATOM 0 HD3 LYS A 18 7.938 -3.684 -2.881 1.00 25.32 H new ATOM 0 HE2 LYS A 18 9.755 -3.503 -4.543 1.00 22.32 H new ATOM 0 HE3 LYS A 18 9.792 -5.089 -3.798 1.00 22.32 H new ATOM 0 HZ1 LYS A 18 9.561 -6.003 -5.779 1.00 43.41 H new ATOM 0 HZ2 LYS A 18 8.091 -5.191 -6.034 1.00 43.41 H new ATOM 0 HZ3 LYS A 18 9.554 -4.467 -6.502 1.00 43.41 H new ATOM 292 N PRO A 19 9.597 -8.604 -1.853 1.00 31.40 N ATOM 293 CA PRO A 19 10.529 -9.606 -2.415 1.00 20.01 C ATOM 294 C PRO A 19 10.304 -10.077 -3.850 1.00 64.14 C ATOM 295 O PRO A 19 9.189 -10.019 -4.411 1.00 0.31 O ATOM 296 CB PRO A 19 10.399 -10.799 -1.505 1.00 24.02 C ATOM 297 CG PRO A 19 9.316 -10.494 -0.535 1.00 11.34 C ATOM 298 CD PRO A 19 9.072 -9.030 -0.558 1.00 71.55 C ATOM 0 HA PRO A 19 11.507 -9.127 -2.465 1.00 20.01 H new ATOM 0 HB2 PRO A 19 10.162 -11.696 -2.077 1.00 24.02 H new ATOM 0 HB3 PRO A 19 11.338 -10.991 -0.986 1.00 24.02 H new ATOM 0 HG2 PRO A 19 8.407 -11.035 -0.798 1.00 11.34 H new ATOM 0 HG3 PRO A 19 9.601 -10.816 0.467 1.00 11.34 H new ATOM 0 HD2 PRO A 19 8.011 -8.801 -0.463 1.00 71.55 H new ATOM 0 HD3 PRO A 19 9.582 -8.528 0.264 1.00 71.55 H new ATOM 306 N LYS A 20 11.400 -10.551 -4.406 1.00 32.20 N ATOM 307 CA LYS A 20 11.493 -11.190 -5.684 1.00 42.31 C ATOM 308 C LYS A 20 12.904 -11.763 -5.754 1.00 63.24 C ATOM 309 O LYS A 20 13.854 -11.037 -6.010 1.00 34.41 O ATOM 310 CB LYS A 20 11.220 -10.191 -6.854 1.00 74.14 C ATOM 311 CG LYS A 20 11.033 -10.834 -8.251 1.00 64.13 C ATOM 312 CD LYS A 20 12.332 -11.352 -8.885 1.00 25.02 C ATOM 313 CE LYS A 20 13.230 -10.217 -9.366 1.00 31.25 C ATOM 314 NZ LYS A 20 12.607 -9.459 -10.482 1.00 74.52 N ATOM 0 H LYS A 20 12.304 -10.491 -3.938 1.00 32.20 H new ATOM 0 HA LYS A 20 10.739 -11.970 -5.792 1.00 42.31 H new ATOM 0 HB2 LYS A 20 10.326 -9.615 -6.616 1.00 74.14 H new ATOM 0 HB3 LYS A 20 12.049 -9.485 -6.906 1.00 74.14 H new ATOM 0 HG2 LYS A 20 10.328 -11.661 -8.166 1.00 64.13 H new ATOM 0 HG3 LYS A 20 10.584 -10.100 -8.919 1.00 64.13 H new ATOM 0 HD2 LYS A 20 12.873 -11.958 -8.158 1.00 25.02 H new ATOM 0 HD3 LYS A 20 12.090 -12.003 -9.725 1.00 25.02 H new ATOM 0 HE2 LYS A 20 13.437 -9.540 -8.537 1.00 31.25 H new ATOM 0 HE3 LYS A 20 14.187 -10.624 -9.692 1.00 31.25 H new ATOM 0 HZ1 LYS A 20 13.335 -8.899 -10.970 1.00 74.52 H new ATOM 0 HZ2 LYS A 20 12.174 -10.124 -11.154 1.00 74.52 H new ATOM 0 HZ3 LYS A 20 11.876 -8.823 -10.104 1.00 74.52 H new ATOM 328 N GLY A 21 13.041 -13.022 -5.423 1.00 21.32 N ATOM 329 CA GLY A 21 14.342 -13.658 -5.489 1.00 62.43 C ATOM 330 C GLY A 21 14.943 -13.923 -4.122 1.00 12.53 C ATOM 331 O GLY A 21 16.101 -14.334 -4.010 1.00 20.23 O ATOM 0 H GLY A 21 12.281 -13.625 -5.108 1.00 21.32 H new ATOM 0 HA2 GLY A 21 14.252 -14.601 -6.029 1.00 62.43 H new ATOM 0 HA3 GLY A 21 15.021 -13.026 -6.062 1.00 62.43 H new ATOM 335 N GLU A 22 14.164 -13.706 -3.093 1.00 41.12 N ATOM 336 CA GLU A 22 14.593 -13.930 -1.721 1.00 14.55 C ATOM 337 C GLU A 22 13.670 -14.946 -1.049 1.00 20.31 C ATOM 338 O GLU A 22 12.458 -14.915 -1.261 1.00 54.51 O ATOM 339 CB GLU A 22 14.552 -12.625 -0.926 1.00 60.30 C ATOM 340 CG GLU A 22 15.628 -11.619 -1.208 1.00 60.31 C ATOM 341 CD GLU A 22 16.973 -12.080 -0.713 1.00 4.00 C ATOM 342 OE1 GLU A 22 17.234 -11.988 0.516 1.00 34.32 O ATOM 343 OE2 GLU A 22 17.788 -12.559 -1.527 1.00 43.11 O ATOM 0 H GLU A 22 13.206 -13.366 -3.176 1.00 41.12 H new ATOM 0 HA GLU A 22 15.615 -14.309 -1.739 1.00 14.55 H new ATOM 0 HB2 GLU A 22 13.588 -12.149 -1.107 1.00 60.30 H new ATOM 0 HB3 GLU A 22 14.591 -12.874 0.135 1.00 60.30 H new ATOM 0 HG2 GLU A 22 15.680 -11.435 -2.281 1.00 60.31 H new ATOM 0 HG3 GLU A 22 15.372 -10.672 -0.734 1.00 60.31 H new ATOM 350 N LYS A 23 14.239 -15.850 -0.294 1.00 4.22 N ATOM 351 CA LYS A 23 13.488 -16.831 0.464 1.00 31.32 C ATOM 352 C LYS A 23 13.845 -16.706 1.972 1.00 52.25 C ATOM 353 O LYS A 23 13.282 -17.381 2.828 1.00 2.31 O ATOM 354 CB LYS A 23 13.913 -18.200 -0.051 1.00 61.32 C ATOM 355 CG LYS A 23 13.157 -19.384 0.500 1.00 4.21 C ATOM 356 CD LYS A 23 13.790 -20.672 0.034 1.00 73.34 C ATOM 357 CE LYS A 23 15.154 -20.909 0.690 1.00 54.43 C ATOM 358 NZ LYS A 23 15.748 -22.203 0.299 1.00 33.05 N ATOM 0 H LYS A 23 15.250 -15.931 -0.183 1.00 4.22 H new ATOM 0 HA LYS A 23 12.414 -16.683 0.350 1.00 31.32 H new ATOM 0 HB2 LYS A 23 13.812 -18.204 -1.136 1.00 61.32 H new ATOM 0 HB3 LYS A 23 14.971 -18.336 0.171 1.00 61.32 H new ATOM 0 HG2 LYS A 23 13.152 -19.346 1.589 1.00 4.21 H new ATOM 0 HG3 LYS A 23 12.117 -19.343 0.175 1.00 4.21 H new ATOM 0 HD2 LYS A 23 13.127 -21.506 0.264 1.00 73.34 H new ATOM 0 HD3 LYS A 23 13.908 -20.647 -1.049 1.00 73.34 H new ATOM 0 HE2 LYS A 23 15.833 -20.102 0.413 1.00 54.43 H new ATOM 0 HE3 LYS A 23 15.044 -20.875 1.774 1.00 54.43 H new ATOM 0 HZ1 LYS A 23 16.669 -22.318 0.768 1.00 33.05 H new ATOM 0 HZ2 LYS A 23 15.115 -22.976 0.586 1.00 33.05 H new ATOM 0 HZ3 LYS A 23 15.879 -22.227 -0.732 1.00 33.05 H new ATOM 372 N LYS A 24 14.785 -15.831 2.260 1.00 73.34 N ATOM 373 CA LYS A 24 15.359 -15.654 3.599 1.00 20.30 C ATOM 374 C LYS A 24 14.315 -15.115 4.599 1.00 54.43 C ATOM 375 O LYS A 24 14.044 -15.735 5.629 1.00 50.21 O ATOM 376 CB LYS A 24 16.575 -14.684 3.458 1.00 51.12 C ATOM 377 CG LYS A 24 17.608 -14.563 4.618 1.00 23.53 C ATOM 378 CD LYS A 24 17.098 -13.869 5.887 1.00 33.15 C ATOM 379 CE LYS A 24 16.704 -14.862 6.967 1.00 2.14 C ATOM 380 NZ LYS A 24 17.851 -15.681 7.411 1.00 74.12 N ATOM 0 H LYS A 24 15.187 -15.204 1.563 1.00 73.34 H new ATOM 0 HA LYS A 24 15.686 -16.614 3.999 1.00 20.30 H new ATOM 0 HB2 LYS A 24 17.124 -14.979 2.563 1.00 51.12 H new ATOM 0 HB3 LYS A 24 16.176 -13.687 3.273 1.00 51.12 H new ATOM 0 HG2 LYS A 24 17.948 -15.564 4.884 1.00 23.53 H new ATOM 0 HG3 LYS A 24 18.478 -14.018 4.251 1.00 23.53 H new ATOM 0 HD2 LYS A 24 17.872 -13.205 6.272 1.00 33.15 H new ATOM 0 HD3 LYS A 24 16.239 -13.246 5.638 1.00 33.15 H new ATOM 0 HE2 LYS A 24 16.290 -14.324 7.820 1.00 2.14 H new ATOM 0 HE3 LYS A 24 15.917 -15.515 6.590 1.00 2.14 H new ATOM 0 HZ1 LYS A 24 17.697 -15.991 8.392 1.00 74.12 H new ATOM 0 HZ2 LYS A 24 17.942 -16.514 6.795 1.00 74.12 H new ATOM 0 HZ3 LYS A 24 18.722 -15.115 7.360 1.00 74.12 H new ATOM 394 N CYS A 25 13.735 -14.001 4.279 1.00 44.42 N ATOM 395 CA CYS A 25 12.860 -13.294 5.190 1.00 73.03 C ATOM 396 C CYS A 25 11.386 -13.712 5.113 1.00 23.41 C ATOM 397 O CYS A 25 11.031 -14.719 4.506 1.00 2.12 O ATOM 398 CB CYS A 25 12.988 -11.808 4.913 1.00 73.52 C ATOM 399 SG CYS A 25 14.549 -11.113 5.391 1.00 65.44 S ATOM 0 H CYS A 25 13.850 -13.545 3.374 1.00 44.42 H new ATOM 0 HA CYS A 25 13.179 -13.550 6.200 1.00 73.03 H new ATOM 0 HB2 CYS A 25 12.836 -11.634 3.848 1.00 73.52 H new ATOM 0 HB3 CYS A 25 12.192 -11.281 5.439 1.00 73.52 H new ATOM 0 HG CYS A 25 15.259 -10.870 4.330 1.00 65.44 H new ATOM 405 N THR A 26 10.554 -12.918 5.781 1.00 2.31 N ATOM 406 CA THR A 26 9.130 -13.009 5.767 1.00 74.43 C ATOM 407 C THR A 26 8.613 -11.685 6.374 1.00 32.02 C ATOM 408 O THR A 26 9.330 -11.062 7.172 1.00 64.41 O ATOM 409 CB THR A 26 8.598 -14.256 6.531 1.00 24.53 C ATOM 410 OG1 THR A 26 7.176 -14.359 6.372 1.00 13.14 O ATOM 411 CG2 THR A 26 8.952 -14.191 8.004 1.00 2.20 C ATOM 0 H THR A 26 10.891 -12.159 6.373 1.00 2.31 H new ATOM 0 HA THR A 26 8.764 -13.145 4.749 1.00 74.43 H new ATOM 0 HB THR A 26 9.074 -15.140 6.108 1.00 24.53 H new ATOM 0 HG1 THR A 26 6.849 -15.147 6.854 1.00 13.14 H new ATOM 0 HG21 THR A 26 8.567 -15.076 8.510 1.00 2.20 H new ATOM 0 HG22 THR A 26 10.035 -14.152 8.116 1.00 2.20 H new ATOM 0 HG23 THR A 26 8.509 -13.299 8.446 1.00 2.20 H new ATOM 419 N GLY A 27 7.460 -11.213 5.928 1.00 75.52 N ATOM 420 CA GLY A 27 6.929 -9.944 6.408 1.00 31.32 C ATOM 421 C GLY A 27 7.317 -8.795 5.500 1.00 21.11 C ATOM 422 O GLY A 27 7.032 -8.831 4.308 1.00 22.00 O ATOM 0 H GLY A 27 6.875 -11.685 5.238 1.00 75.52 H new ATOM 0 HA2 GLY A 27 5.843 -10.005 6.473 1.00 31.32 H new ATOM 0 HA3 GLY A 27 7.299 -9.753 7.415 1.00 31.32 H new ATOM 426 N GLY A 28 7.989 -7.808 6.047 1.00 44.55 N ATOM 427 CA GLY A 28 8.446 -6.683 5.284 1.00 33.25 C ATOM 428 C GLY A 28 9.917 -6.835 5.091 1.00 64.42 C ATOM 429 O GLY A 28 10.643 -7.043 6.057 1.00 5.11 O ATOM 0 H GLY A 28 8.232 -7.768 7.037 1.00 44.55 H new ATOM 0 HA2 GLY A 28 7.936 -6.641 4.322 1.00 33.25 H new ATOM 0 HA3 GLY A 28 8.223 -5.752 5.804 1.00 33.25 H new ATOM 433 N TRP A 29 10.371 -6.775 3.883 1.00 31.11 N ATOM 434 CA TRP A 29 11.754 -7.133 3.610 1.00 30.32 C ATOM 435 C TRP A 29 12.588 -5.913 3.295 1.00 2.10 C ATOM 436 O TRP A 29 12.487 -5.345 2.216 1.00 51.20 O ATOM 437 CB TRP A 29 11.832 -8.176 2.463 1.00 63.22 C ATOM 438 CG TRP A 29 11.061 -9.478 2.724 1.00 15.12 C ATOM 439 CD1 TRP A 29 10.045 -9.637 3.580 1.00 42.44 C ATOM 440 CD2 TRP A 29 11.248 -10.776 2.138 1.00 65.34 C ATOM 441 NE1 TRP A 29 9.494 -10.852 3.479 1.00 1.55 N ATOM 442 CE2 TRP A 29 10.213 -11.592 2.635 1.00 55.04 C ATOM 443 CE3 TRP A 29 12.130 -11.328 1.237 1.00 62.43 C ATOM 444 CZ2 TRP A 29 10.041 -12.906 2.260 1.00 44.20 C ATOM 445 CZ3 TRP A 29 11.950 -12.659 0.884 1.00 55.41 C ATOM 446 CH2 TRP A 29 10.918 -13.421 1.389 1.00 74.14 C ATOM 0 H TRP A 29 9.827 -6.488 3.069 1.00 31.11 H new ATOM 0 HA TRP A 29 12.168 -7.586 4.511 1.00 30.32 H new ATOM 0 HB2 TRP A 29 11.449 -7.720 1.550 1.00 63.22 H new ATOM 0 HB3 TRP A 29 12.879 -8.420 2.283 1.00 63.22 H new ATOM 0 HD1 TRP A 29 9.710 -8.876 4.269 1.00 42.44 H new ATOM 0 HE1 TRP A 29 8.656 -11.163 3.970 1.00 1.55 H new ATOM 0 HE3 TRP A 29 12.936 -10.745 0.818 1.00 62.43 H new ATOM 0 HZ2 TRP A 29 9.229 -13.499 2.654 1.00 44.20 H new ATOM 0 HZ3 TRP A 29 12.642 -13.113 0.190 1.00 55.41 H new ATOM 0 HH2 TRP A 29 10.815 -14.450 1.077 1.00 74.14 H new ATOM 457 N ARG A 30 13.351 -5.473 4.271 1.00 4.12 N ATOM 458 CA ARG A 30 14.266 -4.360 4.088 1.00 22.34 C ATOM 459 C ARG A 30 15.503 -4.801 3.349 1.00 25.21 C ATOM 460 O ARG A 30 16.337 -5.473 3.930 1.00 54.14 O ATOM 461 CB ARG A 30 14.712 -3.818 5.440 1.00 42.12 C ATOM 462 CG ARG A 30 13.651 -3.132 6.265 1.00 24.12 C ATOM 463 CD ARG A 30 14.093 -3.038 7.710 1.00 31.43 C ATOM 464 NE ARG A 30 15.436 -2.482 7.864 1.00 34.14 N ATOM 465 CZ ARG A 30 16.378 -2.994 8.682 1.00 40.23 C ATOM 466 NH1 ARG A 30 16.139 -4.115 9.380 1.00 63.15 N ATOM 467 NH2 ARG A 30 17.556 -2.406 8.780 1.00 22.41 N ATOM 0 H ARG A 30 13.358 -5.871 5.210 1.00 4.12 H new ATOM 0 HA ARG A 30 13.739 -3.594 3.518 1.00 22.34 H new ATOM 0 HB2 ARG A 30 15.119 -4.644 6.023 1.00 42.12 H new ATOM 0 HB3 ARG A 30 15.527 -3.113 5.275 1.00 42.12 H new ATOM 0 HG2 ARG A 30 13.461 -2.134 5.869 1.00 24.12 H new ATOM 0 HG3 ARG A 30 12.714 -3.685 6.199 1.00 24.12 H new ATOM 0 HD2 ARG A 30 13.385 -2.419 8.261 1.00 31.43 H new ATOM 0 HD3 ARG A 30 14.064 -4.031 8.158 1.00 31.43 H new ATOM 0 HE ARG A 30 15.676 -1.654 7.318 1.00 34.14 H new ATOM 0 HH11 ARG A 30 15.239 -4.587 9.294 1.00 63.15 H new ATOM 0 HH12 ARG A 30 16.857 -4.495 9.996 1.00 63.15 H new ATOM 0 HH21 ARG A 30 17.753 -1.565 8.237 1.00 22.41 H new ATOM 0 HH22 ARG A 30 18.269 -2.793 9.398 1.00 22.41 H new ATOM 481 N CYS A 31 15.618 -4.489 2.083 1.00 34.34 N ATOM 482 CA CYS A 31 16.871 -4.748 1.414 1.00 75.13 C ATOM 483 C CYS A 31 17.872 -3.815 1.983 1.00 65.30 C ATOM 484 O CYS A 31 17.688 -2.592 1.925 1.00 14.44 O ATOM 485 CB CYS A 31 16.789 -4.550 -0.079 1.00 33.41 C ATOM 486 SG CYS A 31 15.684 -5.680 -0.881 1.00 61.54 S ATOM 0 H CYS A 31 14.887 -4.069 1.509 1.00 34.34 H new ATOM 0 HA CYS A 31 17.145 -5.791 1.572 1.00 75.13 H new ATOM 0 HB2 CYS A 31 16.466 -3.530 -0.285 1.00 33.41 H new ATOM 0 HB3 CYS A 31 17.785 -4.662 -0.508 1.00 33.41 H new ATOM 0 HG CYS A 31 16.363 -6.668 -1.384 1.00 61.54 H new ATOM 492 N LYS A 32 18.866 -4.365 2.606 1.00 52.43 N ATOM 493 CA LYS A 32 19.855 -3.581 3.221 1.00 61.33 C ATOM 494 C LYS A 32 21.138 -4.358 3.273 1.00 71.35 C ATOM 495 O LYS A 32 21.157 -5.482 3.812 1.00 24.40 O ATOM 496 CB LYS A 32 19.399 -3.209 4.634 1.00 21.24 C ATOM 497 CG LYS A 32 20.240 -2.145 5.321 1.00 74.51 C ATOM 498 CD LYS A 32 20.267 -0.850 4.516 1.00 73.21 C ATOM 499 CE LYS A 32 21.009 0.255 5.246 1.00 32.32 C ATOM 500 NZ LYS A 32 20.331 0.646 6.504 1.00 33.52 N ATOM 0 H LYS A 32 19.003 -5.372 2.695 1.00 52.43 H new ATOM 0 HA LYS A 32 20.017 -2.666 2.650 1.00 61.33 H new ATOM 0 HB2 LYS A 32 18.367 -2.861 4.587 1.00 21.24 H new ATOM 0 HB3 LYS A 32 19.404 -4.108 5.250 1.00 21.24 H new ATOM 0 HG2 LYS A 32 19.839 -1.949 6.315 1.00 74.51 H new ATOM 0 HG3 LYS A 32 21.257 -2.513 5.454 1.00 74.51 H new ATOM 0 HD2 LYS A 32 20.743 -1.032 3.552 1.00 73.21 H new ATOM 0 HD3 LYS A 32 19.246 -0.528 4.312 1.00 73.21 H new ATOM 0 HE2 LYS A 32 22.023 -0.076 5.469 1.00 32.32 H new ATOM 0 HE3 LYS A 32 21.094 1.125 4.595 1.00 32.32 H new ATOM 0 HZ1 LYS A 32 20.725 1.546 6.846 1.00 33.52 H new ATOM 0 HZ2 LYS A 32 19.312 0.759 6.329 1.00 33.52 H new ATOM 0 HZ3 LYS A 32 20.479 -0.092 7.222 1.00 33.52 H new ATOM 514 N ILE A 33 22.175 -3.772 2.639 1.00 3.42 N ATOM 515 CA ILE A 33 23.604 -4.214 2.593 1.00 71.31 C ATOM 516 C ILE A 33 23.867 -5.688 2.191 1.00 14.30 C ATOM 517 O ILE A 33 24.652 -5.964 1.273 1.00 74.32 O ATOM 518 CB ILE A 33 24.453 -3.780 3.865 1.00 22.14 C ATOM 519 CG1 ILE A 33 25.927 -4.220 3.726 1.00 33.44 C ATOM 520 CG2 ILE A 33 23.853 -4.290 5.180 1.00 70.35 C ATOM 521 CD1 ILE A 33 26.823 -3.789 4.876 1.00 63.14 C ATOM 0 H ILE A 33 22.037 -2.915 2.104 1.00 3.42 H new ATOM 0 HA ILE A 33 23.978 -3.645 1.742 1.00 71.31 H new ATOM 0 HB ILE A 33 24.418 -2.691 3.904 1.00 22.14 H new ATOM 0 HG12 ILE A 33 25.963 -5.306 3.641 1.00 33.44 H new ATOM 0 HG13 ILE A 33 26.328 -3.814 2.797 1.00 33.44 H new ATOM 0 HG21 ILE A 33 24.474 -3.964 6.014 1.00 70.35 H new ATOM 0 HG22 ILE A 33 22.846 -3.891 5.300 1.00 70.35 H new ATOM 0 HG23 ILE A 33 23.812 -5.379 5.163 1.00 70.35 H new ATOM 0 HD11 ILE A 33 27.839 -4.140 4.697 1.00 63.14 H new ATOM 0 HD12 ILE A 33 26.822 -2.702 4.950 1.00 63.14 H new ATOM 0 HD13 ILE A 33 26.451 -4.216 5.807 1.00 63.14 H new ATOM 533 N LYS A 34 23.226 -6.605 2.838 1.00 10.41 N ATOM 534 CA LYS A 34 23.461 -7.989 2.599 1.00 55.33 C ATOM 535 C LYS A 34 22.305 -8.601 1.854 1.00 22.21 C ATOM 536 O LYS A 34 22.471 -9.133 0.751 1.00 62.10 O ATOM 537 CB LYS A 34 23.654 -8.732 3.924 1.00 75.32 C ATOM 538 CG LYS A 34 24.802 -8.208 4.771 1.00 64.32 C ATOM 539 CD LYS A 34 24.897 -8.928 6.106 1.00 62.41 C ATOM 540 CE LYS A 34 25.272 -10.393 5.943 1.00 2.54 C ATOM 541 NZ LYS A 34 25.383 -11.078 7.244 1.00 40.34 N ATOM 0 H LYS A 34 22.522 -6.413 3.550 1.00 10.41 H new ATOM 0 HA LYS A 34 24.365 -8.079 1.996 1.00 55.33 H new ATOM 0 HB2 LYS A 34 22.732 -8.667 4.502 1.00 75.32 H new ATOM 0 HB3 LYS A 34 23.825 -9.788 3.714 1.00 75.32 H new ATOM 0 HG2 LYS A 34 25.739 -8.328 4.227 1.00 64.32 H new ATOM 0 HG3 LYS A 34 24.668 -7.140 4.943 1.00 64.32 H new ATOM 0 HD2 LYS A 34 25.639 -8.432 6.732 1.00 62.41 H new ATOM 0 HD3 LYS A 34 23.941 -8.855 6.625 1.00 62.41 H new ATOM 0 HE2 LYS A 34 24.522 -10.894 5.331 1.00 2.54 H new ATOM 0 HE3 LYS A 34 26.220 -10.468 5.410 1.00 2.54 H new ATOM 0 HZ1 LYS A 34 25.640 -12.074 7.091 1.00 40.34 H new ATOM 0 HZ2 LYS A 34 26.116 -10.616 7.818 1.00 40.34 H new ATOM 0 HZ3 LYS A 34 24.471 -11.028 7.741 1.00 40.34 H new ATOM 555 N LEU A 35 21.124 -8.462 2.415 1.00 52.51 N ATOM 556 CA LEU A 35 19.955 -9.205 1.951 1.00 34.10 C ATOM 557 C LEU A 35 18.723 -8.493 2.405 1.00 10.34 C ATOM 558 O LEU A 35 18.753 -7.282 2.668 1.00 55.04 O ATOM 559 CB LEU A 35 19.943 -10.618 2.606 1.00 44.14 C ATOM 560 CG LEU A 35 21.023 -11.600 2.200 1.00 44.30 C ATOM 561 CD1 LEU A 35 20.962 -12.848 3.061 1.00 25.01 C ATOM 562 CD2 LEU A 35 20.880 -11.968 0.742 1.00 23.53 C ATOM 0 H LEU A 35 20.939 -7.838 3.200 1.00 52.51 H new ATOM 0 HA LEU A 35 19.989 -9.286 0.865 1.00 34.10 H new ATOM 0 HB2 LEU A 35 20.001 -10.486 3.686 1.00 44.14 H new ATOM 0 HB3 LEU A 35 18.977 -11.077 2.393 1.00 44.14 H new ATOM 0 HG LEU A 35 21.992 -11.122 2.348 1.00 44.30 H new ATOM 0 HD11 LEU A 35 21.746 -13.541 2.754 1.00 25.01 H new ATOM 0 HD12 LEU A 35 21.107 -12.576 4.106 1.00 25.01 H new ATOM 0 HD13 LEU A 35 19.989 -13.325 2.942 1.00 25.01 H new ATOM 0 HD21 LEU A 35 21.663 -12.674 0.466 1.00 23.53 H new ATOM 0 HD22 LEU A 35 19.905 -12.425 0.576 1.00 23.53 H new ATOM 0 HD23 LEU A 35 20.969 -11.071 0.130 1.00 23.53 H new ATOM 574 N CYS A 36 17.650 -9.232 2.469 1.00 53.33 N ATOM 575 CA CYS A 36 16.439 -8.760 3.055 1.00 45.44 C ATOM 576 C CYS A 36 16.575 -8.843 4.569 1.00 13.02 C ATOM 577 O CYS A 36 17.169 -9.803 5.099 1.00 50.42 O ATOM 578 CB CYS A 36 15.230 -9.595 2.575 1.00 3.24 C ATOM 579 SG CYS A 36 15.402 -11.393 2.751 1.00 42.01 S ATOM 0 H CYS A 36 17.597 -10.186 2.111 1.00 53.33 H new ATOM 0 HA CYS A 36 16.264 -7.728 2.751 1.00 45.44 H new ATOM 0 HB2 CYS A 36 14.347 -9.276 3.130 1.00 3.24 H new ATOM 0 HB3 CYS A 36 15.047 -9.366 1.525 1.00 3.24 H new ATOM 0 HG CYS A 36 14.974 -11.757 3.923 1.00 42.01 H new ATOM 585 N LEU A 37 16.153 -7.814 5.237 1.00 1.42 N ATOM 586 CA LEU A 37 16.078 -7.770 6.650 1.00 42.50 C ATOM 587 C LEU A 37 14.633 -7.474 7.125 1.00 22.23 C ATOM 588 O LEU A 37 14.216 -6.320 7.127 1.00 24.34 O ATOM 589 CB LEU A 37 17.040 -6.687 7.189 1.00 44.43 C ATOM 590 CG LEU A 37 18.537 -6.992 7.278 1.00 32.02 C ATOM 591 CD1 LEU A 37 18.821 -8.170 8.185 1.00 14.22 C ATOM 592 CD2 LEU A 37 19.200 -7.168 5.921 1.00 22.35 C ATOM 0 H LEU A 37 15.841 -6.953 4.788 1.00 1.42 H new ATOM 0 HA LEU A 37 16.369 -8.746 7.039 1.00 42.50 H new ATOM 0 HB2 LEU A 37 16.923 -5.803 6.562 1.00 44.43 H new ATOM 0 HB3 LEU A 37 16.701 -6.416 8.189 1.00 44.43 H new ATOM 0 HG LEU A 37 18.989 -6.107 7.726 1.00 32.02 H new ATOM 0 HD11 LEU A 37 19.895 -8.352 8.220 1.00 14.22 H new ATOM 0 HD12 LEU A 37 18.457 -7.952 9.189 1.00 14.22 H new ATOM 0 HD13 LEU A 37 18.315 -9.056 7.800 1.00 14.22 H new ATOM 0 HD21 LEU A 37 20.260 -7.382 6.059 1.00 22.35 H new ATOM 0 HD22 LEU A 37 18.729 -7.996 5.391 1.00 22.35 H new ATOM 0 HD23 LEU A 37 19.087 -6.253 5.339 1.00 22.35 H new ATOM 604 N LYS A 38 13.845 -8.549 7.341 1.00 0.41 N ATOM 605 CA LYS A 38 12.545 -8.534 8.055 1.00 74.33 C ATOM 606 C LYS A 38 12.353 -7.333 8.981 1.00 61.32 C ATOM 607 O LYS A 38 13.076 -7.174 9.984 1.00 54.21 O ATOM 608 CB LYS A 38 12.465 -9.763 8.930 1.00 62.53 C ATOM 609 CG LYS A 38 12.418 -11.054 8.187 1.00 61.54 C ATOM 610 CD LYS A 38 12.624 -12.222 9.108 1.00 31.31 C ATOM 611 CE LYS A 38 11.555 -12.320 10.185 1.00 13.24 C ATOM 612 NZ LYS A 38 11.784 -13.465 11.092 1.00 43.03 N ATOM 0 H LYS A 38 14.101 -9.481 7.014 1.00 0.41 H new ATOM 0 HA LYS A 38 11.778 -8.492 7.282 1.00 74.33 H new ATOM 0 HB2 LYS A 38 13.327 -9.774 9.597 1.00 62.53 H new ATOM 0 HB3 LYS A 38 11.577 -9.688 9.558 1.00 62.53 H new ATOM 0 HG2 LYS A 38 11.456 -11.151 7.683 1.00 61.54 H new ATOM 0 HG3 LYS A 38 13.186 -11.059 7.413 1.00 61.54 H new ATOM 0 HD2 LYS A 38 12.630 -13.142 8.524 1.00 31.31 H new ATOM 0 HD3 LYS A 38 13.603 -12.138 9.581 1.00 31.31 H new ATOM 0 HE2 LYS A 38 11.539 -11.397 10.764 1.00 13.24 H new ATOM 0 HE3 LYS A 38 10.576 -12.420 9.716 1.00 13.24 H new ATOM 0 HZ1 LYS A 38 11.033 -13.494 11.810 1.00 43.03 H new ATOM 0 HZ2 LYS A 38 11.774 -14.349 10.544 1.00 43.03 H new ATOM 0 HZ3 LYS A 38 12.707 -13.358 11.560 1.00 43.03 H new ATOM 626 N ILE A 39 11.408 -6.511 8.646 1.00 22.11 N ATOM 627 CA ILE A 39 11.057 -5.381 9.442 1.00 75.51 C ATOM 628 C ILE A 39 9.822 -5.734 10.279 1.00 11.25 C ATOM 629 O ILE A 39 9.940 -5.826 11.518 1.00 4.35 O ATOM 630 CB ILE A 39 10.858 -4.083 8.577 1.00 32.03 C ATOM 631 CG1 ILE A 39 10.543 -2.859 9.422 1.00 33.51 C ATOM 632 CG2 ILE A 39 9.802 -4.252 7.505 1.00 31.32 C ATOM 633 CD1 ILE A 39 11.570 -2.541 10.486 1.00 14.34 C ATOM 634 OXT ILE A 39 8.770 -6.065 9.701 1.00 0.00 O ATOM 0 H ILE A 39 10.851 -6.610 7.797 1.00 22.11 H new ATOM 0 HA ILE A 39 11.880 -5.144 10.117 1.00 75.51 H new ATOM 0 HB ILE A 39 11.818 -3.920 8.086 1.00 32.03 H new ATOM 0 HG12 ILE A 39 10.444 -1.996 8.763 1.00 33.51 H new ATOM 0 HG13 ILE A 39 9.576 -3.006 9.903 1.00 33.51 H new ATOM 0 HG21 ILE A 39 9.707 -3.325 6.939 1.00 31.32 H new ATOM 0 HG22 ILE A 39 10.092 -5.060 6.833 1.00 31.32 H new ATOM 0 HG23 ILE A 39 8.846 -4.493 7.971 1.00 31.32 H new ATOM 0 HD11 ILE A 39 11.260 -1.653 11.037 1.00 14.34 H new ATOM 0 HD12 ILE A 39 11.655 -3.383 11.173 1.00 14.34 H new ATOM 0 HD13 ILE A 39 12.536 -2.357 10.016 1.00 14.34 H new