USER MOD reduce.3.24.130724 H: found=0, std=0, add=338, rem=0, adj=14 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 -157:sc= -8.03! USER MOD Set 1.2: A 36 CYS SG : rot -97:sc= -8.75! USER MOD Set 2.1: A 4 CYS SG : rot -169:sc= -3.79! USER MOD Set 2.2: A 17 CYS SG : rot -161:sc= -10.5! USER MOD Set 3.1: A 8 CYS SG : rot 59:sc= -3.33! USER MOD Set 3.2: A 31 CYS SG : rot -99:sc= -10.6! USER MOD Single : A 1 ILE N :NH3+ 177:sc= -0.0265 (180deg=-0.0505) USER MOD Single : A 7 SER OG : rot 180:sc= -0.103 USER MOD Single : A 11 LYS NZ :NH3+ -162:sc= -0.0736 (180deg=-0.382) 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+ -117:sc= 0.0886 (180deg=-0.807) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -161:sc= -0.0772 (180deg=-0.526) USER MOD Single : A 24 LYS NZ :NH3+ -170:sc= -0.0115 (180deg=-0.131) 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+ -154:sc= -1.32 (180deg=-2.62!) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 0.848 0.545 -1.797 1.00 35.12 N ATOM 2 CA ILE A 1 2.104 1.151 -2.241 1.00 30.33 C ATOM 3 C ILE A 1 3.282 0.637 -1.424 1.00 30.44 C ATOM 4 O ILE A 1 3.421 0.939 -0.237 1.00 2.14 O ATOM 5 CB ILE A 1 2.068 2.718 -2.249 1.00 3.14 C ATOM 6 CG1 ILE A 1 1.558 3.291 -0.908 1.00 34.21 C ATOM 7 CG2 ILE A 1 1.242 3.238 -3.419 1.00 50.44 C ATOM 8 CD1 ILE A 1 1.515 4.808 -0.859 1.00 15.15 C ATOM 0 H1 ILE A 1 0.057 0.951 -2.336 1.00 35.12 H new ATOM 0 H2 ILE A 1 0.883 -0.482 -1.955 1.00 35.12 H new ATOM 0 H3 ILE A 1 0.710 0.735 -0.784 1.00 35.12 H new ATOM 0 HA ILE A 1 2.238 0.843 -3.278 1.00 30.33 H new ATOM 0 HB ILE A 1 3.093 3.065 -2.376 1.00 3.14 H new ATOM 0 HG12 ILE A 1 0.557 2.903 -0.717 1.00 34.21 H new ATOM 0 HG13 ILE A 1 2.199 2.930 -0.104 1.00 34.21 H new ATOM 0 HG21 ILE A 1 1.233 4.328 -3.402 1.00 50.44 H new ATOM 0 HG22 ILE A 1 1.681 2.893 -4.356 1.00 50.44 H new ATOM 0 HG23 ILE A 1 0.221 2.865 -3.338 1.00 50.44 H new ATOM 0 HD11 ILE A 1 1.146 5.130 0.115 1.00 15.15 H new ATOM 0 HD12 ILE A 1 2.517 5.206 -1.017 1.00 15.15 H new ATOM 0 HD13 ILE A 1 0.850 5.179 -1.639 1.00 15.15 H new ATOM 22 N PHE A 2 4.088 -0.187 -2.051 1.00 54.41 N ATOM 23 CA PHE A 2 5.280 -0.751 -1.443 1.00 74.11 C ATOM 24 C PHE A 2 6.187 -1.136 -2.610 1.00 64.43 C ATOM 25 O PHE A 2 6.969 -2.080 -2.555 1.00 4.31 O ATOM 26 CB PHE A 2 4.876 -1.999 -0.611 1.00 4.41 C ATOM 27 CG PHE A 2 5.905 -2.497 0.389 1.00 42.51 C ATOM 28 CD1 PHE A 2 5.947 -1.961 1.665 1.00 33.41 C ATOM 29 CD2 PHE A 2 6.802 -3.511 0.067 1.00 64.41 C ATOM 30 CE1 PHE A 2 6.856 -2.420 2.597 1.00 12.41 C ATOM 31 CE2 PHE A 2 7.712 -3.967 0.998 1.00 62.13 C ATOM 32 CZ PHE A 2 7.737 -3.422 2.263 1.00 10.11 C ATOM 0 H PHE A 2 3.936 -0.492 -3.012 1.00 54.41 H new ATOM 0 HA PHE A 2 5.786 -0.058 -0.771 1.00 74.11 H new ATOM 0 HB2 PHE A 2 3.957 -1.769 -0.072 1.00 4.41 H new ATOM 0 HB3 PHE A 2 4.646 -2.811 -1.300 1.00 4.41 H new ATOM 0 HD1 PHE A 2 5.259 -1.173 1.935 1.00 33.41 H new ATOM 0 HD2 PHE A 2 6.786 -3.945 -0.922 1.00 64.41 H new ATOM 0 HE1 PHE A 2 6.875 -1.992 3.589 1.00 12.41 H new ATOM 0 HE2 PHE A 2 8.406 -4.752 0.735 1.00 62.13 H new ATOM 0 HZ PHE A 2 8.448 -3.781 2.992 1.00 10.11 H new ATOM 42 N GLU A 3 6.068 -0.371 -3.672 1.00 61.11 N ATOM 43 CA GLU A 3 6.782 -0.624 -4.894 1.00 20.21 C ATOM 44 C GLU A 3 8.243 -0.223 -4.713 1.00 64.51 C ATOM 45 O GLU A 3 8.549 0.752 -4.001 1.00 71.40 O ATOM 46 CB GLU A 3 6.145 0.163 -6.044 1.00 40.31 C ATOM 47 CG GLU A 3 6.707 -0.157 -7.418 1.00 11.13 C ATOM 48 CD GLU A 3 6.216 0.792 -8.474 1.00 75.34 C ATOM 49 OE1 GLU A 3 5.138 0.563 -9.055 1.00 62.14 O ATOM 50 OE2 GLU A 3 6.901 1.814 -8.730 1.00 52.53 O ATOM 0 H GLU A 3 5.466 0.451 -3.707 1.00 61.11 H new ATOM 0 HA GLU A 3 6.732 -1.685 -5.137 1.00 20.21 H new ATOM 0 HB2 GLU A 3 5.073 -0.033 -6.050 1.00 40.31 H new ATOM 0 HB3 GLU A 3 6.274 1.228 -5.853 1.00 40.31 H new ATOM 0 HG2 GLU A 3 7.796 -0.121 -7.379 1.00 11.13 H new ATOM 0 HG3 GLU A 3 6.431 -1.175 -7.692 1.00 11.13 H new ATOM 57 N CYS A 4 9.121 -0.978 -5.326 1.00 32.33 N ATOM 58 CA CYS A 4 10.541 -0.773 -5.249 1.00 33.44 C ATOM 59 C CYS A 4 11.198 -1.741 -6.227 1.00 10.24 C ATOM 60 O CYS A 4 10.505 -2.522 -6.879 1.00 73.04 O ATOM 61 CB CYS A 4 11.023 -0.993 -3.786 1.00 34.01 C ATOM 62 SG CYS A 4 12.817 -0.968 -3.514 1.00 41.24 S ATOM 0 H CYS A 4 8.857 -1.773 -5.908 1.00 32.33 H new ATOM 0 HA CYS A 4 10.816 0.246 -5.521 1.00 33.44 H new ATOM 0 HB2 CYS A 4 10.572 -0.224 -3.159 1.00 34.01 H new ATOM 0 HB3 CYS A 4 10.639 -1.953 -3.440 1.00 34.01 H new ATOM 0 HG CYS A 4 13.080 -1.396 -2.315 1.00 41.24 H new ATOM 68 N VAL A 5 12.486 -1.732 -6.290 1.00 63.15 N ATOM 69 CA VAL A 5 13.232 -2.549 -7.217 1.00 62.13 C ATOM 70 C VAL A 5 14.046 -3.495 -6.404 1.00 72.51 C ATOM 71 O VAL A 5 15.073 -3.112 -5.849 1.00 1.42 O ATOM 72 CB VAL A 5 14.189 -1.704 -8.093 1.00 23.11 C ATOM 73 CG1 VAL A 5 14.904 -2.570 -9.112 1.00 1.23 C ATOM 74 CG2 VAL A 5 13.451 -0.586 -8.782 1.00 25.02 C ATOM 0 H VAL A 5 13.072 -1.149 -5.692 1.00 63.15 H new ATOM 0 HA VAL A 5 12.538 -3.060 -7.884 1.00 62.13 H new ATOM 0 HB VAL A 5 14.936 -1.264 -7.432 1.00 23.11 H new ATOM 0 HG11 VAL A 5 15.569 -1.950 -9.713 1.00 1.23 H new ATOM 0 HG12 VAL A 5 15.487 -3.333 -8.596 1.00 1.23 H new ATOM 0 HG13 VAL A 5 14.171 -3.050 -9.760 1.00 1.23 H new ATOM 0 HG21 VAL A 5 14.149 -0.010 -9.390 1.00 25.02 H new ATOM 0 HG22 VAL A 5 12.672 -1.003 -9.420 1.00 25.02 H new ATOM 0 HG23 VAL A 5 12.997 0.065 -8.035 1.00 25.02 H new ATOM 84 N PHE A 6 13.627 -4.725 -6.324 1.00 61.31 N ATOM 85 CA PHE A 6 14.283 -5.623 -5.446 1.00 21.41 C ATOM 86 C PHE A 6 15.329 -6.414 -6.180 1.00 51.24 C ATOM 87 O PHE A 6 15.245 -7.633 -6.319 1.00 21.12 O ATOM 88 CB PHE A 6 13.329 -6.539 -4.711 1.00 75.25 C ATOM 89 CG PHE A 6 13.894 -7.061 -3.404 1.00 40.55 C ATOM 90 CD1 PHE A 6 14.664 -8.213 -3.356 1.00 61.12 C ATOM 91 CD2 PHE A 6 13.633 -6.387 -2.217 1.00 3.20 C ATOM 92 CE1 PHE A 6 15.162 -8.679 -2.157 1.00 4.31 C ATOM 93 CE2 PHE A 6 14.124 -6.848 -1.015 1.00 74.13 C ATOM 94 CZ PHE A 6 14.890 -7.999 -0.987 1.00 42.53 C ATOM 0 H PHE A 6 12.846 -5.116 -6.851 1.00 61.31 H new ATOM 0 HA PHE A 6 14.769 -5.014 -4.684 1.00 21.41 H new ATOM 0 HB2 PHE A 6 12.402 -6.003 -4.511 1.00 75.25 H new ATOM 0 HB3 PHE A 6 13.077 -7.383 -5.354 1.00 75.25 H new ATOM 0 HD1 PHE A 6 14.876 -8.752 -4.268 1.00 61.12 H new ATOM 0 HD2 PHE A 6 13.036 -5.487 -2.237 1.00 3.20 H new ATOM 0 HE1 PHE A 6 15.764 -9.575 -2.134 1.00 4.31 H new ATOM 0 HE2 PHE A 6 13.912 -6.314 -0.101 1.00 74.13 H new ATOM 0 HZ PHE A 6 15.276 -8.367 -0.048 1.00 42.53 H new ATOM 104 N SER A 7 16.264 -5.701 -6.721 1.00 24.14 N ATOM 105 CA SER A 7 17.438 -6.309 -7.287 1.00 2.43 C ATOM 106 C SER A 7 18.475 -6.411 -6.161 1.00 64.03 C ATOM 107 O SER A 7 19.588 -6.862 -6.334 1.00 34.31 O ATOM 108 CB SER A 7 17.940 -5.449 -8.430 1.00 55.31 C ATOM 109 OG SER A 7 16.893 -5.201 -9.366 1.00 2.01 O ATOM 0 H SER A 7 16.241 -4.683 -6.786 1.00 24.14 H new ATOM 0 HA SER A 7 17.233 -7.301 -7.688 1.00 2.43 H new ATOM 0 HB2 SER A 7 18.320 -4.504 -8.042 1.00 55.31 H new ATOM 0 HB3 SER A 7 18.772 -5.946 -8.929 1.00 55.31 H new ATOM 0 HG SER A 7 17.233 -4.643 -10.097 1.00 2.01 H new ATOM 115 N CYS A 8 18.050 -5.905 -5.014 1.00 51.21 N ATOM 116 CA CYS A 8 18.751 -5.906 -3.745 1.00 54.32 C ATOM 117 C CYS A 8 20.105 -5.172 -3.787 1.00 63.14 C ATOM 118 O CYS A 8 20.894 -5.216 -2.837 1.00 10.41 O ATOM 119 CB CYS A 8 18.792 -7.320 -3.118 1.00 63.21 C ATOM 120 SG CYS A 8 19.287 -7.378 -1.373 1.00 54.42 S ATOM 0 H CYS A 8 17.140 -5.450 -4.943 1.00 51.21 H new ATOM 0 HA CYS A 8 18.165 -5.299 -3.054 1.00 54.32 H new ATOM 0 HB2 CYS A 8 17.804 -7.771 -3.214 1.00 63.21 H new ATOM 0 HB3 CYS A 8 19.481 -7.936 -3.695 1.00 63.21 H new ATOM 0 HG CYS A 8 18.464 -6.663 -0.665 1.00 54.42 H new ATOM 126 N ASP A 9 20.339 -4.470 -4.884 1.00 73.12 N ATOM 127 CA ASP A 9 21.438 -3.571 -5.020 1.00 64.22 C ATOM 128 C ASP A 9 21.212 -2.503 -4.048 1.00 23.41 C ATOM 129 O ASP A 9 20.098 -2.063 -3.895 1.00 61.03 O ATOM 130 CB ASP A 9 21.402 -2.892 -6.366 1.00 71.20 C ATOM 131 CG ASP A 9 21.706 -3.785 -7.536 1.00 44.22 C ATOM 132 OD1 ASP A 9 20.841 -4.557 -7.951 1.00 63.31 O ATOM 133 OD2 ASP A 9 22.824 -3.701 -8.073 1.00 24.54 O ATOM 0 H ASP A 9 19.748 -4.521 -5.714 1.00 73.12 H new ATOM 0 HA ASP A 9 22.374 -4.114 -4.890 1.00 64.22 H new ATOM 0 HB2 ASP A 9 20.414 -2.454 -6.509 1.00 71.20 H new ATOM 0 HB3 ASP A 9 22.117 -2.069 -6.360 1.00 71.20 H new ATOM 138 N ILE A 10 22.227 -2.038 -3.468 1.00 52.22 N ATOM 139 CA ILE A 10 22.128 -1.007 -2.477 1.00 61.55 C ATOM 140 C ILE A 10 21.875 0.374 -3.169 1.00 62.53 C ATOM 141 O ILE A 10 21.588 1.381 -2.524 1.00 62.34 O ATOM 142 CB ILE A 10 23.407 -1.033 -1.594 1.00 3.11 C ATOM 143 CG1 ILE A 10 23.405 0.033 -0.506 1.00 12.22 C ATOM 144 CG2 ILE A 10 24.651 -0.969 -2.443 1.00 53.44 C ATOM 145 CD1 ILE A 10 22.313 -0.150 0.535 1.00 32.11 C ATOM 0 H ILE A 10 23.180 -2.351 -3.653 1.00 52.22 H new ATOM 0 HA ILE A 10 21.277 -1.178 -1.818 1.00 61.55 H new ATOM 0 HB ILE A 10 23.406 -1.988 -1.069 1.00 3.11 H new ATOM 0 HG12 ILE A 10 24.374 0.030 -0.006 1.00 12.22 H new ATOM 0 HG13 ILE A 10 23.290 1.012 -0.971 1.00 12.22 H new ATOM 0 HG21 ILE A 10 25.531 -0.989 -1.801 1.00 53.44 H new ATOM 0 HG22 ILE A 10 24.675 -1.824 -3.118 1.00 53.44 H new ATOM 0 HG23 ILE A 10 24.647 -0.047 -3.025 1.00 53.44 H new ATOM 0 HD11 ILE A 10 22.378 0.648 1.275 1.00 32.11 H new ATOM 0 HD12 ILE A 10 21.338 -0.116 0.049 1.00 32.11 H new ATOM 0 HD13 ILE A 10 22.439 -1.114 1.029 1.00 32.11 H new ATOM 157 N LYS A 11 21.952 0.378 -4.501 1.00 74.24 N ATOM 158 CA LYS A 11 21.662 1.566 -5.300 1.00 22.40 C ATOM 159 C LYS A 11 20.305 1.444 -6.022 1.00 72.41 C ATOM 160 O LYS A 11 19.912 2.334 -6.794 1.00 22.35 O ATOM 161 CB LYS A 11 22.782 1.810 -6.311 1.00 4.02 C ATOM 162 CG LYS A 11 24.143 2.059 -5.671 1.00 23.14 C ATOM 163 CD LYS A 11 24.198 3.371 -4.885 1.00 4.23 C ATOM 164 CE LYS A 11 24.150 4.588 -5.801 1.00 70.22 C ATOM 165 NZ LYS A 11 25.310 4.625 -6.721 1.00 3.31 N ATOM 0 H LYS A 11 22.216 -0.439 -5.052 1.00 74.24 H new ATOM 0 HA LYS A 11 21.602 2.418 -4.623 1.00 22.40 H new ATOM 0 HB2 LYS A 11 22.855 0.948 -6.974 1.00 4.02 H new ATOM 0 HB3 LYS A 11 22.520 2.668 -6.931 1.00 4.02 H new ATOM 0 HG2 LYS A 11 24.383 1.231 -5.004 1.00 23.14 H new ATOM 0 HG3 LYS A 11 24.907 2.074 -6.448 1.00 23.14 H new ATOM 0 HD2 LYS A 11 23.362 3.410 -4.186 1.00 4.23 H new ATOM 0 HD3 LYS A 11 25.112 3.400 -4.291 1.00 4.23 H new ATOM 0 HE2 LYS A 11 23.226 4.572 -6.380 1.00 70.22 H new ATOM 0 HE3 LYS A 11 24.133 5.497 -5.199 1.00 70.22 H new ATOM 0 HZ1 LYS A 11 25.418 5.585 -7.106 1.00 3.31 H new ATOM 0 HZ2 LYS A 11 26.172 4.361 -6.203 1.00 3.31 H new ATOM 0 HZ3 LYS A 11 25.156 3.955 -7.501 1.00 3.31 H new ATOM 179 N LYS A 12 19.593 0.352 -5.775 1.00 1.31 N ATOM 180 CA LYS A 12 18.256 0.149 -6.359 1.00 24.25 C ATOM 181 C LYS A 12 17.308 -0.077 -5.220 1.00 42.03 C ATOM 182 O LYS A 12 16.299 0.607 -5.068 1.00 25.50 O ATOM 183 CB LYS A 12 18.193 -1.054 -7.328 1.00 15.31 C ATOM 184 CG LYS A 12 19.222 -1.024 -8.439 1.00 10.45 C ATOM 185 CD LYS A 12 18.884 -2.002 -9.553 1.00 51.23 C ATOM 186 CE LYS A 12 19.901 -1.931 -10.680 1.00 62.15 C ATOM 187 NZ LYS A 12 19.561 -2.844 -11.797 1.00 1.23 N ATOM 0 H LYS A 12 19.911 -0.410 -5.177 1.00 1.31 H new ATOM 0 HA LYS A 12 17.995 1.029 -6.948 1.00 24.25 H new ATOM 0 HB2 LYS A 12 18.323 -1.972 -6.755 1.00 15.31 H new ATOM 0 HB3 LYS A 12 17.199 -1.094 -7.773 1.00 15.31 H new ATOM 0 HG2 LYS A 12 19.285 -0.016 -8.848 1.00 10.45 H new ATOM 0 HG3 LYS A 12 20.204 -1.264 -8.031 1.00 10.45 H new ATOM 0 HD2 LYS A 12 18.852 -3.015 -9.153 1.00 51.23 H new ATOM 0 HD3 LYS A 12 17.890 -1.782 -9.943 1.00 51.23 H new ATOM 0 HE2 LYS A 12 19.957 -0.908 -11.053 1.00 62.15 H new ATOM 0 HE3 LYS A 12 20.888 -2.184 -10.293 1.00 62.15 H new ATOM 0 HZ1 LYS A 12 20.281 -2.763 -12.543 1.00 1.23 H new ATOM 0 HZ2 LYS A 12 19.532 -3.823 -11.448 1.00 1.23 H new ATOM 0 HZ3 LYS A 12 18.631 -2.587 -12.184 1.00 1.23 H new ATOM 201 N GLU A 13 17.645 -1.043 -4.434 1.00 55.23 N ATOM 202 CA GLU A 13 17.019 -1.321 -3.232 1.00 60.31 C ATOM 203 C GLU A 13 17.896 -0.679 -2.136 1.00 14.12 C ATOM 204 O GLU A 13 18.827 0.070 -2.460 1.00 20.32 O ATOM 205 CB GLU A 13 16.962 -2.827 -3.083 1.00 3.20 C ATOM 206 CG GLU A 13 15.585 -3.322 -2.763 1.00 21.05 C ATOM 207 CD GLU A 13 15.123 -2.887 -1.403 1.00 13.24 C ATOM 208 OE1 GLU A 13 14.891 -1.685 -1.208 1.00 71.01 O ATOM 209 OE2 GLU A 13 15.022 -3.734 -0.517 1.00 54.10 O ATOM 0 H GLU A 13 18.411 -1.683 -4.646 1.00 55.23 H new ATOM 0 HA GLU A 13 16.003 -0.931 -3.170 1.00 60.31 H new ATOM 0 HB2 GLU A 13 17.306 -3.293 -4.006 1.00 3.20 H new ATOM 0 HB3 GLU A 13 17.648 -3.137 -2.294 1.00 3.20 H new ATOM 0 HG2 GLU A 13 14.886 -2.956 -3.515 1.00 21.05 H new ATOM 0 HG3 GLU A 13 15.571 -4.411 -2.818 1.00 21.05 H new ATOM 216 N GLY A 14 17.613 -0.917 -0.903 1.00 12.22 N ATOM 217 CA GLY A 14 18.446 -0.375 0.152 1.00 64.22 C ATOM 218 C GLY A 14 17.602 0.366 1.116 1.00 43.31 C ATOM 219 O GLY A 14 17.817 1.565 1.371 1.00 45.41 O ATOM 0 H GLY A 14 16.821 -1.477 -0.586 1.00 12.22 H new ATOM 0 HA2 GLY A 14 18.977 -1.180 0.661 1.00 64.22 H new ATOM 0 HA3 GLY A 14 19.201 0.288 -0.271 1.00 64.22 H new ATOM 223 N LYS A 15 16.660 -0.361 1.668 1.00 11.14 N ATOM 224 CA LYS A 15 15.546 0.146 2.474 1.00 20.42 C ATOM 225 C LYS A 15 14.572 -1.039 2.614 1.00 20.24 C ATOM 226 O LYS A 15 14.865 -2.094 2.067 1.00 50.03 O ATOM 227 CB LYS A 15 14.878 1.363 1.735 1.00 44.00 C ATOM 228 CG LYS A 15 14.487 1.060 0.304 1.00 3.34 C ATOM 229 CD LYS A 15 14.058 2.279 -0.480 1.00 4.23 C ATOM 230 CE LYS A 15 13.809 1.887 -1.927 1.00 1.40 C ATOM 231 NZ LYS A 15 13.347 3.008 -2.752 1.00 63.43 N ATOM 0 H LYS A 15 16.638 -1.376 1.569 1.00 11.14 H new ATOM 0 HA LYS A 15 15.859 0.506 3.454 1.00 20.42 H new ATOM 0 HB2 LYS A 15 13.991 1.671 2.288 1.00 44.00 H new ATOM 0 HB3 LYS A 15 15.568 2.207 1.744 1.00 44.00 H new ATOM 0 HG2 LYS A 15 15.331 0.592 -0.202 1.00 3.34 H new ATOM 0 HG3 LYS A 15 13.673 0.335 0.305 1.00 3.34 H new ATOM 0 HD2 LYS A 15 13.153 2.704 -0.046 1.00 4.23 H new ATOM 0 HD3 LYS A 15 14.828 3.048 -0.428 1.00 4.23 H new ATOM 0 HE2 LYS A 15 14.728 1.485 -2.352 1.00 1.40 H new ATOM 0 HE3 LYS A 15 13.067 1.089 -1.959 1.00 1.40 H new ATOM 0 HZ1 LYS A 15 13.194 2.681 -3.727 1.00 63.43 H new ATOM 0 HZ2 LYS A 15 12.455 3.378 -2.367 1.00 63.43 H new ATOM 0 HZ3 LYS A 15 14.064 3.761 -2.748 1.00 63.43 H new ATOM 245 N PRO A 16 13.459 -0.937 3.370 1.00 14.43 N ATOM 246 CA PRO A 16 12.503 -2.034 3.487 1.00 33.30 C ATOM 247 C PRO A 16 11.591 -2.118 2.278 1.00 24.12 C ATOM 248 O PRO A 16 10.691 -1.272 2.087 1.00 3.20 O ATOM 249 CB PRO A 16 11.689 -1.700 4.749 1.00 23.20 C ATOM 250 CG PRO A 16 12.279 -0.432 5.294 1.00 23.51 C ATOM 251 CD PRO A 16 13.041 0.207 4.169 1.00 23.34 C ATOM 0 HA PRO A 16 13.006 -2.999 3.547 1.00 33.30 H new ATOM 0 HB2 PRO A 16 10.634 -1.569 4.510 1.00 23.20 H new ATOM 0 HB3 PRO A 16 11.752 -2.506 5.480 1.00 23.20 H new ATOM 0 HG2 PRO A 16 11.497 0.234 5.659 1.00 23.51 H new ATOM 0 HG3 PRO A 16 12.937 -0.642 6.137 1.00 23.51 H new ATOM 0 HD2 PRO A 16 12.417 0.893 3.597 1.00 23.34 H new ATOM 0 HD3 PRO A 16 13.894 0.780 4.533 1.00 23.34 H new ATOM 259 N CYS A 17 11.836 -3.096 1.460 1.00 63.11 N ATOM 260 CA CYS A 17 11.074 -3.301 0.281 1.00 44.52 C ATOM 261 C CYS A 17 10.663 -4.761 0.148 1.00 22.25 C ATOM 262 O CYS A 17 10.595 -5.486 1.149 1.00 35.54 O ATOM 263 CB CYS A 17 11.822 -2.783 -0.927 1.00 1.24 C ATOM 264 SG CYS A 17 12.163 -1.030 -0.815 1.00 4.52 S ATOM 0 H CYS A 17 12.581 -3.778 1.600 1.00 63.11 H new ATOM 0 HA CYS A 17 10.149 -2.728 0.348 1.00 44.52 H new ATOM 0 HB2 CYS A 17 12.761 -3.327 -1.031 1.00 1.24 H new ATOM 0 HB3 CYS A 17 11.237 -2.980 -1.826 1.00 1.24 H new ATOM 0 HG CYS A 17 12.431 -0.564 -1.998 1.00 4.52 H new ATOM 270 N LYS A 18 10.382 -5.196 -1.060 1.00 54.44 N ATOM 271 CA LYS A 18 9.713 -6.471 -1.240 1.00 75.24 C ATOM 272 C LYS A 18 10.549 -7.507 -1.958 1.00 72.43 C ATOM 273 O LYS A 18 10.783 -7.394 -3.161 1.00 41.21 O ATOM 274 CB LYS A 18 8.327 -6.293 -1.862 1.00 21.41 C ATOM 275 CG LYS A 18 8.208 -5.762 -3.282 1.00 52.14 C ATOM 276 CD LYS A 18 8.856 -4.392 -3.537 1.00 42.24 C ATOM 277 CE LYS A 18 10.216 -4.540 -4.212 1.00 44.11 C ATOM 278 NZ LYS A 18 10.084 -5.164 -5.545 1.00 11.13 N ATOM 0 H LYS A 18 10.601 -4.697 -1.922 1.00 54.44 H new ATOM 0 HA LYS A 18 9.571 -6.881 -0.240 1.00 75.24 H new ATOM 0 HB2 LYS A 18 7.828 -7.262 -1.832 1.00 21.41 H new ATOM 0 HB3 LYS A 18 7.761 -5.623 -1.214 1.00 21.41 H new ATOM 0 HG2 LYS A 18 8.657 -6.488 -3.961 1.00 52.14 H new ATOM 0 HG3 LYS A 18 7.151 -5.697 -3.539 1.00 52.14 H new ATOM 0 HD2 LYS A 18 8.200 -3.788 -4.164 1.00 42.24 H new ATOM 0 HD3 LYS A 18 8.972 -3.861 -2.592 1.00 42.24 H new ATOM 0 HE2 LYS A 18 10.685 -3.561 -4.310 1.00 44.11 H new ATOM 0 HE3 LYS A 18 10.872 -5.146 -3.587 1.00 44.11 H new ATOM 0 HZ1 LYS A 18 10.587 -6.074 -5.553 1.00 11.13 H new ATOM 0 HZ2 LYS A 18 9.078 -5.322 -5.756 1.00 11.13 H new ATOM 0 HZ3 LYS A 18 10.494 -4.535 -6.265 1.00 11.13 H new ATOM 292 N PRO A 19 11.037 -8.516 -1.211 1.00 32.31 N ATOM 293 CA PRO A 19 11.930 -9.561 -1.723 1.00 2.24 C ATOM 294 C PRO A 19 11.389 -10.331 -2.912 1.00 1.13 C ATOM 295 O PRO A 19 10.597 -11.258 -2.768 1.00 63.11 O ATOM 296 CB PRO A 19 12.129 -10.499 -0.537 1.00 23.42 C ATOM 297 CG PRO A 19 11.803 -9.680 0.653 1.00 3.40 C ATOM 298 CD PRO A 19 10.760 -8.710 0.222 1.00 55.44 C ATOM 0 HA PRO A 19 12.848 -9.110 -2.100 1.00 2.24 H new ATOM 0 HB2 PRO A 19 11.478 -11.370 -0.608 1.00 23.42 H new ATOM 0 HB3 PRO A 19 13.153 -10.870 -0.493 1.00 23.42 H new ATOM 0 HG2 PRO A 19 11.438 -10.306 1.467 1.00 3.40 H new ATOM 0 HG3 PRO A 19 12.688 -9.161 1.022 1.00 3.40 H new ATOM 0 HD2 PRO A 19 9.756 -9.101 0.387 1.00 55.44 H new ATOM 0 HD3 PRO A 19 10.831 -7.773 0.774 1.00 55.44 H new ATOM 306 N LYS A 20 11.797 -9.922 -4.071 1.00 52.31 N ATOM 307 CA LYS A 20 11.448 -10.590 -5.273 1.00 61.10 C ATOM 308 C LYS A 20 12.655 -11.371 -5.714 1.00 71.40 C ATOM 309 O LYS A 20 13.612 -10.806 -6.236 1.00 31.31 O ATOM 310 CB LYS A 20 11.009 -9.588 -6.350 1.00 44.32 C ATOM 311 CG LYS A 20 10.619 -10.231 -7.672 1.00 34.35 C ATOM 312 CD LYS A 20 10.166 -9.196 -8.684 1.00 61.42 C ATOM 313 CE LYS A 20 9.864 -9.841 -10.018 1.00 0.14 C ATOM 314 NZ LYS A 20 9.389 -8.865 -11.016 1.00 13.33 N ATOM 0 H LYS A 20 12.390 -9.103 -4.205 1.00 52.31 H new ATOM 0 HA LYS A 20 10.603 -11.259 -5.110 1.00 61.10 H new ATOM 0 HB2 LYS A 20 10.163 -9.014 -5.974 1.00 44.32 H new ATOM 0 HB3 LYS A 20 11.820 -8.882 -6.527 1.00 44.32 H new ATOM 0 HG2 LYS A 20 11.468 -10.785 -8.072 1.00 34.35 H new ATOM 0 HG3 LYS A 20 9.819 -10.952 -7.505 1.00 34.35 H new ATOM 0 HD2 LYS A 20 9.278 -8.684 -8.314 1.00 61.42 H new ATOM 0 HD3 LYS A 20 10.941 -8.440 -8.808 1.00 61.42 H new ATOM 0 HE2 LYS A 20 10.762 -10.333 -10.393 1.00 0.14 H new ATOM 0 HE3 LYS A 20 9.109 -10.615 -9.882 1.00 0.14 H new ATOM 0 HZ1 LYS A 20 9.195 -9.353 -11.914 1.00 13.33 H new ATOM 0 HZ2 LYS A 20 8.518 -8.413 -10.672 1.00 13.33 H new ATOM 0 HZ3 LYS A 20 10.119 -8.140 -11.167 1.00 13.33 H new ATOM 328 N GLY A 21 12.651 -12.632 -5.399 1.00 43.42 N ATOM 329 CA GLY A 21 13.751 -13.484 -5.747 1.00 13.12 C ATOM 330 C GLY A 21 14.320 -14.151 -4.531 1.00 30.21 C ATOM 331 O GLY A 21 14.694 -15.320 -4.566 1.00 40.34 O ATOM 0 H GLY A 21 11.893 -13.097 -4.898 1.00 43.42 H new ATOM 0 HA2 GLY A 21 13.419 -14.240 -6.459 1.00 13.12 H new ATOM 0 HA3 GLY A 21 14.526 -12.899 -6.242 1.00 13.12 H new ATOM 335 N GLU A 22 14.383 -13.418 -3.453 1.00 51.41 N ATOM 336 CA GLU A 22 14.861 -13.957 -2.210 1.00 34.43 C ATOM 337 C GLU A 22 13.754 -14.737 -1.517 1.00 65.11 C ATOM 338 O GLU A 22 12.724 -14.170 -1.137 1.00 72.32 O ATOM 339 CB GLU A 22 15.393 -12.855 -1.290 1.00 72.03 C ATOM 340 CG GLU A 22 16.653 -12.162 -1.789 1.00 73.45 C ATOM 341 CD GLU A 22 17.802 -13.127 -1.985 1.00 71.33 C ATOM 342 OE1 GLU A 22 18.361 -13.633 -0.971 1.00 35.10 O ATOM 343 OE2 GLU A 22 18.179 -13.401 -3.144 1.00 54.12 O ATOM 0 H GLU A 22 14.106 -12.437 -3.411 1.00 51.41 H new ATOM 0 HA GLU A 22 15.688 -14.632 -2.432 1.00 34.43 H new ATOM 0 HB2 GLU A 22 14.613 -12.106 -1.154 1.00 72.03 H new ATOM 0 HB3 GLU A 22 15.596 -13.286 -0.309 1.00 72.03 H new ATOM 0 HG2 GLU A 22 16.439 -11.660 -2.732 1.00 73.45 H new ATOM 0 HG3 GLU A 22 16.947 -11.391 -1.077 1.00 73.45 H new ATOM 350 N LYS A 23 13.962 -16.026 -1.371 1.00 31.22 N ATOM 351 CA LYS A 23 12.995 -16.895 -0.725 1.00 45.42 C ATOM 352 C LYS A 23 13.234 -16.902 0.781 1.00 25.14 C ATOM 353 O LYS A 23 12.328 -17.151 1.573 1.00 65.15 O ATOM 354 CB LYS A 23 13.107 -18.318 -1.268 1.00 40.03 C ATOM 355 CG LYS A 23 12.067 -19.258 -0.709 1.00 21.24 C ATOM 356 CD LYS A 23 12.317 -20.688 -1.106 1.00 10.21 C ATOM 357 CE LYS A 23 11.271 -21.603 -0.495 1.00 62.21 C ATOM 358 NZ LYS A 23 11.229 -21.489 0.984 1.00 24.43 N ATOM 0 H LYS A 23 14.803 -16.504 -1.695 1.00 31.22 H new ATOM 0 HA LYS A 23 11.994 -16.518 -0.934 1.00 45.42 H new ATOM 0 HB2 LYS A 23 13.016 -18.292 -2.354 1.00 40.03 H new ATOM 0 HB3 LYS A 23 14.099 -18.709 -1.040 1.00 40.03 H new ATOM 0 HG2 LYS A 23 12.058 -19.181 0.378 1.00 21.24 H new ATOM 0 HG3 LYS A 23 11.080 -18.954 -1.058 1.00 21.24 H new ATOM 0 HD2 LYS A 23 12.297 -20.778 -2.192 1.00 10.21 H new ATOM 0 HD3 LYS A 23 13.311 -20.993 -0.779 1.00 10.21 H new ATOM 0 HE2 LYS A 23 10.291 -21.359 -0.905 1.00 62.21 H new ATOM 0 HE3 LYS A 23 11.485 -22.635 -0.773 1.00 62.21 H new ATOM 0 HZ1 LYS A 23 10.759 -22.326 1.383 1.00 24.43 H new ATOM 0 HZ2 LYS A 23 12.199 -21.427 1.355 1.00 24.43 H new ATOM 0 HZ3 LYS A 23 10.700 -20.634 1.251 1.00 24.43 H new ATOM 372 N LYS A 24 14.459 -16.584 1.164 1.00 51.21 N ATOM 373 CA LYS A 24 14.870 -16.555 2.560 1.00 1.12 C ATOM 374 C LYS A 24 14.261 -15.334 3.262 1.00 22.32 C ATOM 375 O LYS A 24 14.240 -15.234 4.492 1.00 72.10 O ATOM 376 CB LYS A 24 16.394 -16.512 2.626 1.00 72.34 C ATOM 377 CG LYS A 24 16.964 -16.695 4.016 1.00 30.24 C ATOM 378 CD LYS A 24 18.477 -16.635 4.015 1.00 30.10 C ATOM 379 CE LYS A 24 19.115 -17.784 3.229 1.00 12.24 C ATOM 380 NZ LYS A 24 18.786 -19.110 3.800 1.00 14.33 N ATOM 0 H LYS A 24 15.203 -16.337 0.511 1.00 51.21 H new ATOM 0 HA LYS A 24 14.514 -17.450 3.070 1.00 1.12 H new ATOM 0 HB2 LYS A 24 16.796 -17.289 1.976 1.00 72.34 H new ATOM 0 HB3 LYS A 24 16.736 -15.556 2.229 1.00 72.34 H new ATOM 0 HG2 LYS A 24 16.570 -15.922 4.675 1.00 30.24 H new ATOM 0 HG3 LYS A 24 16.638 -17.654 4.419 1.00 30.24 H new ATOM 0 HD2 LYS A 24 18.798 -15.685 3.587 1.00 30.10 H new ATOM 0 HD3 LYS A 24 18.838 -16.660 5.043 1.00 30.10 H new ATOM 0 HE2 LYS A 24 18.777 -17.744 2.193 1.00 12.24 H new ATOM 0 HE3 LYS A 24 20.197 -17.655 3.217 1.00 12.24 H new ATOM 0 HZ1 LYS A 24 19.371 -19.839 3.344 1.00 14.33 H new ATOM 0 HZ2 LYS A 24 18.975 -19.104 4.823 1.00 14.33 H new ATOM 0 HZ3 LYS A 24 17.781 -19.319 3.635 1.00 14.33 H new ATOM 394 N CYS A 25 13.735 -14.450 2.467 1.00 1.43 N ATOM 395 CA CYS A 25 13.129 -13.242 2.922 1.00 63.12 C ATOM 396 C CYS A 25 11.617 -13.354 2.700 1.00 70.24 C ATOM 397 O CYS A 25 11.170 -14.265 1.997 1.00 73.14 O ATOM 398 CB CYS A 25 13.733 -12.107 2.123 1.00 25.03 C ATOM 399 SG CYS A 25 15.531 -12.127 2.146 1.00 13.04 S ATOM 0 H CYS A 25 13.717 -14.557 1.453 1.00 1.43 H new ATOM 0 HA CYS A 25 13.303 -13.060 3.982 1.00 63.12 H new ATOM 0 HB2 CYS A 25 13.386 -12.168 1.092 1.00 25.03 H new ATOM 0 HB3 CYS A 25 13.379 -11.157 2.523 1.00 25.03 H new ATOM 0 HG CYS A 25 15.982 -10.937 1.882 1.00 13.04 H new ATOM 405 N THR A 26 10.815 -12.488 3.302 1.00 3.33 N ATOM 406 CA THR A 26 9.383 -12.626 3.130 1.00 2.13 C ATOM 407 C THR A 26 8.666 -11.297 2.762 1.00 43.32 C ATOM 408 O THR A 26 8.513 -10.988 1.584 1.00 4.42 O ATOM 409 CB THR A 26 8.729 -13.279 4.371 1.00 53.23 C ATOM 410 OG1 THR A 26 9.544 -14.383 4.812 1.00 31.21 O ATOM 411 CG2 THR A 26 7.345 -13.808 4.018 1.00 32.41 C ATOM 0 H THR A 26 11.118 -11.712 3.891 1.00 3.33 H new ATOM 0 HA THR A 26 9.252 -13.287 2.274 1.00 2.13 H new ATOM 0 HB THR A 26 8.643 -12.531 5.159 1.00 53.23 H new ATOM 0 HG1 THR A 26 9.134 -14.798 5.599 1.00 31.21 H new ATOM 0 HG21 THR A 26 6.895 -14.265 4.899 1.00 32.41 H new ATOM 0 HG22 THR A 26 6.718 -12.985 3.675 1.00 32.41 H new ATOM 0 HG23 THR A 26 7.431 -14.553 3.227 1.00 32.41 H new ATOM 419 N GLY A 27 8.283 -10.504 3.759 1.00 23.42 N ATOM 420 CA GLY A 27 7.481 -9.321 3.493 1.00 54.14 C ATOM 421 C GLY A 27 8.263 -8.038 3.518 1.00 1.11 C ATOM 422 O GLY A 27 8.873 -7.666 2.525 1.00 23.23 O ATOM 0 H GLY A 27 8.512 -10.657 4.741 1.00 23.42 H new ATOM 0 HA2 GLY A 27 7.007 -9.427 2.517 1.00 54.14 H new ATOM 0 HA3 GLY A 27 6.681 -9.262 4.231 1.00 54.14 H new ATOM 426 N GLY A 28 8.236 -7.358 4.645 1.00 31.32 N ATOM 427 CA GLY A 28 8.947 -6.109 4.780 1.00 73.45 C ATOM 428 C GLY A 28 10.384 -6.349 5.138 1.00 24.42 C ATOM 429 O GLY A 28 10.740 -6.439 6.324 1.00 11.21 O ATOM 0 H GLY A 28 7.729 -7.651 5.480 1.00 31.32 H new ATOM 0 HA2 GLY A 28 8.889 -5.550 3.846 1.00 73.45 H new ATOM 0 HA3 GLY A 28 8.474 -5.497 5.548 1.00 73.45 H new ATOM 433 N TRP A 29 11.201 -6.492 4.144 1.00 51.40 N ATOM 434 CA TRP A 29 12.591 -6.794 4.338 1.00 31.25 C ATOM 435 C TRP A 29 13.469 -5.750 3.675 1.00 63.14 C ATOM 436 O TRP A 29 13.212 -5.320 2.565 1.00 31.24 O ATOM 437 CB TRP A 29 12.911 -8.212 3.842 1.00 14.55 C ATOM 438 CG TRP A 29 12.474 -9.351 4.777 1.00 22.22 C ATOM 439 CD1 TRP A 29 11.240 -9.556 5.288 1.00 24.54 C ATOM 440 CD2 TRP A 29 13.282 -10.434 5.287 1.00 50.14 C ATOM 441 NE1 TRP A 29 11.209 -10.685 6.062 1.00 12.42 N ATOM 442 CE2 TRP A 29 12.446 -11.239 6.083 1.00 74.21 C ATOM 443 CE3 TRP A 29 14.617 -10.798 5.154 1.00 73.21 C ATOM 444 CZ2 TRP A 29 12.899 -12.378 6.731 1.00 23.31 C ATOM 445 CZ3 TRP A 29 15.069 -11.934 5.802 1.00 70.44 C ATOM 446 CH2 TRP A 29 14.210 -12.710 6.579 1.00 33.13 C ATOM 0 H TRP A 29 10.925 -6.403 3.166 1.00 51.40 H new ATOM 0 HA TRP A 29 12.807 -6.765 5.406 1.00 31.25 H new ATOM 0 HB2 TRP A 29 12.433 -8.356 2.873 1.00 14.55 H new ATOM 0 HB3 TRP A 29 13.986 -8.289 3.682 1.00 14.55 H new ATOM 0 HD1 TRP A 29 10.390 -8.914 5.109 1.00 24.54 H new ATOM 0 HE1 TRP A 29 10.388 -11.050 6.545 1.00 12.42 H new ATOM 0 HE3 TRP A 29 15.291 -10.204 4.554 1.00 73.21 H new ATOM 0 HZ2 TRP A 29 12.236 -12.980 7.334 1.00 23.31 H new ATOM 0 HZ3 TRP A 29 16.105 -12.224 5.704 1.00 70.44 H new ATOM 0 HH2 TRP A 29 14.593 -13.592 7.070 1.00 33.13 H new ATOM 457 N ARG A 30 14.469 -5.345 4.388 1.00 14.53 N ATOM 458 CA ARG A 30 15.404 -4.332 3.972 1.00 10.35 C ATOM 459 C ARG A 30 16.557 -4.922 3.229 1.00 25.11 C ATOM 460 O ARG A 30 17.206 -5.826 3.744 1.00 64.52 O ATOM 461 CB ARG A 30 16.025 -3.655 5.208 1.00 61.02 C ATOM 462 CG ARG A 30 15.125 -2.772 6.027 1.00 13.13 C ATOM 463 CD ARG A 30 15.854 -2.326 7.287 1.00 63.14 C ATOM 464 NE ARG A 30 15.205 -1.190 7.943 1.00 74.54 N ATOM 465 CZ ARG A 30 15.398 -0.808 9.217 1.00 12.11 C ATOM 466 NH1 ARG A 30 16.135 -1.541 10.042 1.00 62.25 N ATOM 467 NH2 ARG A 30 14.830 0.303 9.655 1.00 30.55 N ATOM 0 H ARG A 30 14.671 -5.721 5.314 1.00 14.53 H new ATOM 0 HA ARG A 30 14.848 -3.636 3.344 1.00 10.35 H new ATOM 0 HB2 ARG A 30 16.418 -4.435 5.860 1.00 61.02 H new ATOM 0 HB3 ARG A 30 16.875 -3.058 4.876 1.00 61.02 H new ATOM 0 HG2 ARG A 30 14.823 -1.903 5.443 1.00 13.13 H new ATOM 0 HG3 ARG A 30 14.215 -3.310 6.293 1.00 13.13 H new ATOM 0 HD2 ARG A 30 15.908 -3.161 7.985 1.00 63.14 H new ATOM 0 HD3 ARG A 30 16.879 -2.056 7.033 1.00 63.14 H new ATOM 0 HE ARG A 30 14.550 -0.641 7.386 1.00 74.54 H new ATOM 0 HH11 ARG A 30 16.563 -2.406 9.712 1.00 62.25 H new ATOM 0 HH12 ARG A 30 16.273 -1.239 11.007 1.00 62.25 H new ATOM 0 HH21 ARG A 30 14.251 0.862 9.028 1.00 30.55 H new ATOM 0 HH22 ARG A 30 14.970 0.601 10.620 1.00 30.55 H new ATOM 481 N CYS A 31 16.822 -4.465 2.040 1.00 44.30 N ATOM 482 CA CYS A 31 18.121 -4.739 1.499 1.00 32.22 C ATOM 483 C CYS A 31 19.026 -3.772 2.203 1.00 12.34 C ATOM 484 O CYS A 31 18.775 -2.546 2.179 1.00 62.34 O ATOM 485 CB CYS A 31 18.196 -4.570 -0.015 1.00 13.44 C ATOM 486 SG CYS A 31 17.128 -5.684 -0.891 1.00 21.42 S ATOM 0 H CYS A 31 16.190 -3.925 1.449 1.00 44.30 H new ATOM 0 HA CYS A 31 18.400 -5.780 1.659 1.00 32.22 H new ATOM 0 HB2 CYS A 31 17.933 -3.544 -0.274 1.00 13.44 H new ATOM 0 HB3 CYS A 31 19.224 -4.728 -0.342 1.00 13.44 H new ATOM 0 HG CYS A 31 17.817 -6.701 -1.317 1.00 21.42 H new ATOM 492 N LYS A 32 19.965 -4.300 2.928 1.00 50.11 N ATOM 493 CA LYS A 32 20.844 -3.513 3.734 1.00 63.51 C ATOM 494 C LYS A 32 22.247 -3.970 3.436 1.00 64.44 C ATOM 495 O LYS A 32 22.413 -5.071 2.878 1.00 52.50 O ATOM 496 CB LYS A 32 20.468 -3.734 5.221 1.00 71.42 C ATOM 497 CG LYS A 32 21.243 -2.904 6.231 1.00 31.31 C ATOM 498 CD LYS A 32 20.741 -3.140 7.646 1.00 33.54 C ATOM 499 CE LYS A 32 21.536 -2.323 8.646 1.00 20.22 C ATOM 500 NZ LYS A 32 21.025 -2.466 10.020 1.00 22.52 N ATOM 0 H LYS A 32 20.143 -5.303 2.976 1.00 50.11 H new ATOM 0 HA LYS A 32 20.765 -2.447 3.523 1.00 63.51 H new ATOM 0 HB2 LYS A 32 19.406 -3.521 5.343 1.00 71.42 H new ATOM 0 HB3 LYS A 32 20.611 -4.788 5.459 1.00 71.42 H new ATOM 0 HG2 LYS A 32 22.302 -3.154 6.173 1.00 31.31 H new ATOM 0 HG3 LYS A 32 21.151 -1.847 5.982 1.00 31.31 H new ATOM 0 HD2 LYS A 32 19.686 -2.875 7.711 1.00 33.54 H new ATOM 0 HD3 LYS A 32 20.819 -4.199 7.892 1.00 33.54 H new ATOM 0 HE2 LYS A 32 22.581 -2.633 8.616 1.00 20.22 H new ATOM 0 HE3 LYS A 32 21.507 -1.272 8.358 1.00 20.22 H new ATOM 0 HZ1 LYS A 32 21.601 -1.889 10.666 1.00 22.52 H new ATOM 0 HZ2 LYS A 32 20.036 -2.146 10.058 1.00 22.52 H new ATOM 0 HZ3 LYS A 32 21.077 -3.464 10.308 1.00 22.52 H new ATOM 514 N ILE A 33 23.252 -3.156 3.791 1.00 3.22 N ATOM 515 CA ILE A 33 24.660 -3.483 3.541 1.00 30.30 C ATOM 516 C ILE A 33 25.124 -4.643 4.439 1.00 4.34 C ATOM 517 O ILE A 33 25.826 -4.459 5.426 1.00 35.13 O ATOM 518 CB ILE A 33 25.608 -2.248 3.703 1.00 64.55 C ATOM 519 CG1 ILE A 33 25.092 -1.075 2.857 1.00 21.12 C ATOM 520 CG2 ILE A 33 27.040 -2.609 3.270 1.00 23.32 C ATOM 521 CD1 ILE A 33 25.887 0.208 3.013 1.00 41.13 C ATOM 0 H ILE A 33 23.112 -2.259 4.256 1.00 3.22 H new ATOM 0 HA ILE A 33 24.724 -3.796 2.499 1.00 30.30 H new ATOM 0 HB ILE A 33 25.621 -1.957 4.753 1.00 64.55 H new ATOM 0 HG12 ILE A 33 25.101 -1.368 1.807 1.00 21.12 H new ATOM 0 HG13 ILE A 33 24.054 -0.879 3.124 1.00 21.12 H new ATOM 0 HG21 ILE A 33 27.686 -1.739 3.389 1.00 23.32 H new ATOM 0 HG22 ILE A 33 27.412 -3.425 3.889 1.00 23.32 H new ATOM 0 HG23 ILE A 33 27.037 -2.919 2.225 1.00 23.32 H new ATOM 0 HD11 ILE A 33 25.454 0.983 2.381 1.00 41.13 H new ATOM 0 HD12 ILE A 33 25.857 0.530 4.054 1.00 41.13 H new ATOM 0 HD13 ILE A 33 26.921 0.033 2.716 1.00 41.13 H new ATOM 533 N LYS A 34 24.576 -5.781 4.127 1.00 50.40 N ATOM 534 CA LYS A 34 24.832 -7.089 4.673 1.00 24.05 C ATOM 535 C LYS A 34 24.114 -8.045 3.759 1.00 55.31 C ATOM 536 O LYS A 34 24.724 -8.817 3.032 1.00 1.12 O ATOM 537 CB LYS A 34 24.248 -7.321 6.095 1.00 74.14 C ATOM 538 CG LYS A 34 24.931 -6.631 7.265 1.00 31.30 C ATOM 539 CD LYS A 34 24.306 -7.058 8.596 1.00 42.52 C ATOM 540 CE LYS A 34 24.456 -8.566 8.828 1.00 71.11 C ATOM 541 NZ LYS A 34 23.864 -9.001 10.103 1.00 14.23 N ATOM 0 H LYS A 34 23.858 -5.823 3.403 1.00 50.40 H new ATOM 0 HA LYS A 34 25.912 -7.219 4.748 1.00 24.05 H new ATOM 0 HB2 LYS A 34 23.205 -7.006 6.084 1.00 74.14 H new ATOM 0 HB3 LYS A 34 24.255 -8.394 6.289 1.00 74.14 H new ATOM 0 HG2 LYS A 34 25.994 -6.873 7.264 1.00 31.30 H new ATOM 0 HG3 LYS A 34 24.850 -5.550 7.152 1.00 31.30 H new ATOM 0 HD2 LYS A 34 24.780 -6.514 9.413 1.00 42.52 H new ATOM 0 HD3 LYS A 34 23.249 -6.790 8.606 1.00 42.52 H new ATOM 0 HE2 LYS A 34 23.982 -9.106 8.008 1.00 71.11 H new ATOM 0 HE3 LYS A 34 25.514 -8.829 8.813 1.00 71.11 H new ATOM 0 HZ1 LYS A 34 23.991 -10.027 10.213 1.00 14.23 H new ATOM 0 HZ2 LYS A 34 24.333 -8.508 10.890 1.00 14.23 H new ATOM 0 HZ3 LYS A 34 22.849 -8.776 10.109 1.00 14.23 H new ATOM 555 N LEU A 35 22.790 -7.873 3.717 1.00 22.43 N ATOM 556 CA LEU A 35 21.872 -8.735 3.040 1.00 41.13 C ATOM 557 C LEU A 35 20.453 -8.216 3.191 1.00 65.45 C ATOM 558 O LEU A 35 20.247 -7.094 3.655 1.00 4.33 O ATOM 559 CB LEU A 35 22.000 -10.167 3.580 1.00 50.13 C ATOM 560 CG LEU A 35 22.098 -10.380 5.118 1.00 11.04 C ATOM 561 CD1 LEU A 35 20.806 -10.083 5.859 1.00 4.14 C ATOM 562 CD2 LEU A 35 22.597 -11.773 5.431 1.00 65.31 C ATOM 0 H LEU A 35 22.329 -7.090 4.180 1.00 22.43 H new ATOM 0 HA LEU A 35 22.112 -8.749 1.977 1.00 41.13 H new ATOM 0 HB2 LEU A 35 21.140 -10.733 3.222 1.00 50.13 H new ATOM 0 HB3 LEU A 35 22.886 -10.613 3.128 1.00 50.13 H new ATOM 0 HG LEU A 35 22.822 -9.651 5.482 1.00 11.04 H new ATOM 0 HD11 LEU A 35 20.951 -10.254 6.926 1.00 4.14 H new ATOM 0 HD12 LEU A 35 20.522 -9.044 5.693 1.00 4.14 H new ATOM 0 HD13 LEU A 35 20.016 -10.738 5.491 1.00 4.14 H new ATOM 0 HD21 LEU A 35 22.659 -11.903 6.511 1.00 65.31 H new ATOM 0 HD22 LEU A 35 21.908 -12.508 5.016 1.00 65.31 H new ATOM 0 HD23 LEU A 35 23.585 -11.913 4.992 1.00 65.31 H new ATOM 574 N CYS A 36 19.502 -9.030 2.804 1.00 34.34 N ATOM 575 CA CYS A 36 18.096 -8.728 2.950 1.00 21.03 C ATOM 576 C CYS A 36 17.670 -9.134 4.362 1.00 44.40 C ATOM 577 O CYS A 36 17.737 -10.313 4.715 1.00 2.21 O ATOM 578 CB CYS A 36 17.295 -9.492 1.883 1.00 14.11 C ATOM 579 SG CYS A 36 15.495 -9.352 2.015 1.00 13.21 S ATOM 0 H CYS A 36 19.684 -9.936 2.372 1.00 34.34 H new ATOM 0 HA CYS A 36 17.906 -7.664 2.810 1.00 21.03 H new ATOM 0 HB2 CYS A 36 17.599 -9.134 0.899 1.00 14.11 H new ATOM 0 HB3 CYS A 36 17.565 -10.547 1.936 1.00 14.11 H new ATOM 0 HG CYS A 36 15.024 -10.390 2.640 1.00 13.21 H new ATOM 585 N LEU A 37 17.266 -8.164 5.153 1.00 44.14 N ATOM 586 CA LEU A 37 16.961 -8.346 6.543 1.00 35.41 C ATOM 587 C LEU A 37 15.622 -7.661 6.901 1.00 33.34 C ATOM 588 O LEU A 37 15.453 -6.485 6.627 1.00 71.12 O ATOM 589 CB LEU A 37 18.092 -7.680 7.313 1.00 71.41 C ATOM 590 CG LEU A 37 17.962 -7.652 8.810 1.00 71.23 C ATOM 591 CD1 LEU A 37 18.142 -9.039 9.405 1.00 61.30 C ATOM 592 CD2 LEU A 37 18.928 -6.654 9.403 1.00 73.43 C ATOM 0 H LEU A 37 17.139 -7.204 4.832 1.00 44.14 H new ATOM 0 HA LEU A 37 16.867 -9.404 6.786 1.00 35.41 H new ATOM 0 HB2 LEU A 37 19.022 -8.190 7.061 1.00 71.41 H new ATOM 0 HB3 LEU A 37 18.186 -6.653 6.960 1.00 71.41 H new ATOM 0 HG LEU A 37 16.952 -7.329 9.063 1.00 71.23 H new ATOM 0 HD11 LEU A 37 18.042 -8.986 10.489 1.00 61.30 H new ATOM 0 HD12 LEU A 37 17.382 -9.709 9.003 1.00 61.30 H new ATOM 0 HD13 LEU A 37 19.131 -9.419 9.150 1.00 61.30 H new ATOM 0 HD21 LEU A 37 18.822 -6.645 10.488 1.00 73.43 H new ATOM 0 HD22 LEU A 37 19.948 -6.935 9.140 1.00 73.43 H new ATOM 0 HD23 LEU A 37 18.712 -5.661 9.009 1.00 73.43 H new ATOM 604 N LYS A 38 14.675 -8.422 7.469 1.00 60.44 N ATOM 605 CA LYS A 38 13.366 -7.924 7.922 1.00 41.03 C ATOM 606 C LYS A 38 13.477 -6.638 8.738 1.00 14.21 C ATOM 607 O LYS A 38 14.367 -6.490 9.584 1.00 73.33 O ATOM 608 CB LYS A 38 12.688 -8.996 8.786 1.00 61.34 C ATOM 609 CG LYS A 38 11.264 -8.667 9.213 1.00 32.23 C ATOM 610 CD LYS A 38 10.649 -9.746 10.107 1.00 73.11 C ATOM 611 CE LYS A 38 11.117 -9.689 11.581 1.00 53.55 C ATOM 612 NZ LYS A 38 12.564 -9.905 11.780 1.00 71.34 N ATOM 0 H LYS A 38 14.799 -9.422 7.630 1.00 60.44 H new ATOM 0 HA LYS A 38 12.779 -7.704 7.030 1.00 41.03 H new ATOM 0 HB2 LYS A 38 12.678 -9.935 8.233 1.00 61.34 H new ATOM 0 HB3 LYS A 38 13.292 -9.158 9.679 1.00 61.34 H new ATOM 0 HG2 LYS A 38 11.260 -7.715 9.744 1.00 32.23 H new ATOM 0 HG3 LYS A 38 10.644 -8.540 8.326 1.00 32.23 H new ATOM 0 HD2 LYS A 38 9.564 -9.651 10.078 1.00 73.11 H new ATOM 0 HD3 LYS A 38 10.895 -10.726 9.697 1.00 73.11 H new ATOM 0 HE2 LYS A 38 10.849 -8.717 11.995 1.00 53.55 H new ATOM 0 HE3 LYS A 38 10.570 -10.440 12.150 1.00 53.55 H new ATOM 0 HZ1 LYS A 38 12.731 -10.283 12.734 1.00 71.34 H new ATOM 0 HZ2 LYS A 38 12.914 -10.583 11.073 1.00 71.34 H new ATOM 0 HZ3 LYS A 38 13.068 -9.002 11.673 1.00 71.34 H new ATOM 626 N ILE A 39 12.585 -5.723 8.478 1.00 42.44 N ATOM 627 CA ILE A 39 12.514 -4.504 9.229 1.00 3.33 C ATOM 628 C ILE A 39 11.658 -4.787 10.469 1.00 2.13 C ATOM 629 O ILE A 39 12.202 -4.795 11.584 1.00 42.53 O ATOM 630 CB ILE A 39 11.988 -3.290 8.339 1.00 75.02 C ATOM 631 CG1 ILE A 39 12.053 -1.893 9.044 1.00 62.44 C ATOM 632 CG2 ILE A 39 10.614 -3.541 7.739 1.00 75.41 C ATOM 633 CD1 ILE A 39 11.094 -1.655 10.195 1.00 23.22 C ATOM 634 OXT ILE A 39 10.468 -5.123 10.324 1.00 0.00 O ATOM 0 H ILE A 39 11.887 -5.803 7.739 1.00 42.44 H new ATOM 0 HA ILE A 39 13.504 -4.181 9.551 1.00 3.33 H new ATOM 0 HB ILE A 39 12.702 -3.244 7.516 1.00 75.02 H new ATOM 0 HG12 ILE A 39 13.068 -1.747 9.414 1.00 62.44 H new ATOM 0 HG13 ILE A 39 11.875 -1.125 8.291 1.00 62.44 H new ATOM 0 HG21 ILE A 39 10.313 -2.678 7.145 1.00 75.41 H new ATOM 0 HG22 ILE A 39 10.651 -4.425 7.102 1.00 75.41 H new ATOM 0 HG23 ILE A 39 9.891 -3.700 8.539 1.00 75.41 H new ATOM 0 HD11 ILE A 39 11.244 -0.651 10.592 1.00 23.22 H new ATOM 0 HD12 ILE A 39 10.068 -1.756 9.841 1.00 23.22 H new ATOM 0 HD13 ILE A 39 11.280 -2.387 10.981 1.00 23.22 H new TER 646 ILE A 39