USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 178 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 5 CYS SG : rot 143:sc= -3.36! USER MOD Set 1.2: A 8 CYS SG : rot -53:sc= -4.44! USER MOD Set 1.3: A 21 HIS : no HE2:sc= -10.4! C(o=-18!,f=-21!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= -0.1 X(o=-0.1,f=0) USER MOD Single : A 19 THR OG1 : rot 73:sc= 1.1 USER MOD ----------------------------------------------------------------- ATOM 64 N ALA A 4 -6.285 9.069 -0.824 1.00 0.50 N ATOM 65 CA ALA A 4 -7.049 7.827 -0.717 1.00 0.42 C ATOM 66 C ALA A 4 -6.400 6.712 -1.536 1.00 0.41 C ATOM 67 O ALA A 4 -5.918 6.946 -2.646 1.00 0.55 O ATOM 68 CB ALA A 4 -8.486 8.050 -1.169 1.00 0.49 C ATOM 0 HA ALA A 4 -7.053 7.520 0.329 1.00 0.42 H new ATOM 0 HB1 ALA A 4 -9.043 7.117 -1.084 1.00 0.49 H new ATOM 0 HB2 ALA A 4 -8.951 8.809 -0.540 1.00 0.49 H new ATOM 0 HB3 ALA A 4 -8.493 8.384 -2.207 1.00 0.49 H new ATOM 74 N CYS A 5 -6.392 5.496 -0.983 1.00 0.36 N ATOM 75 CA CYS A 5 -5.801 4.345 -1.668 1.00 0.37 C ATOM 76 C CYS A 5 -6.729 3.820 -2.763 1.00 0.45 C ATOM 77 O CYS A 5 -7.944 3.744 -2.573 1.00 0.50 O ATOM 78 CB CYS A 5 -5.499 3.223 -0.670 1.00 0.38 C ATOM 79 SG CYS A 5 -4.343 1.976 -1.282 1.00 0.40 S ATOM 0 H CYS A 5 -6.787 5.284 -0.067 1.00 0.36 H new ATOM 0 HA CYS A 5 -4.870 4.676 -2.129 1.00 0.37 H new ATOM 0 HB2 CYS A 5 -5.093 3.662 0.241 1.00 0.38 H new ATOM 0 HB3 CYS A 5 -6.434 2.733 -0.398 1.00 0.38 H new ATOM 0 HG CYS A 5 -3.566 1.592 -0.313 1.00 0.40 H new ATOM 85 N PRO A 6 -6.166 3.437 -3.926 1.00 0.49 N ATOM 86 CA PRO A 6 -6.950 2.905 -5.046 1.00 0.59 C ATOM 87 C PRO A 6 -7.426 1.468 -4.806 1.00 0.60 C ATOM 88 O PRO A 6 -8.312 0.978 -5.507 1.00 0.67 O ATOM 89 CB PRO A 6 -5.967 2.955 -6.217 1.00 0.63 C ATOM 90 CG PRO A 6 -4.623 2.824 -5.587 1.00 0.56 C ATOM 91 CD PRO A 6 -4.723 3.487 -4.239 1.00 0.48 C ATOM 0 HA PRO A 6 -7.864 3.477 -5.209 1.00 0.59 H new ATOM 0 HB2 PRO A 6 -6.153 2.148 -6.925 1.00 0.63 H new ATOM 0 HB3 PRO A 6 -6.056 3.890 -6.769 1.00 0.63 H new ATOM 0 HG2 PRO A 6 -4.342 1.776 -5.485 1.00 0.56 H new ATOM 0 HG3 PRO A 6 -3.858 3.301 -6.199 1.00 0.56 H new ATOM 0 HD2 PRO A 6 -4.133 2.960 -3.489 1.00 0.48 H new ATOM 0 HD3 PRO A 6 -4.356 4.513 -4.270 1.00 0.48 H new ATOM 99 N GLU A 7 -6.829 0.796 -3.814 1.00 0.56 N ATOM 100 CA GLU A 7 -7.186 -0.578 -3.487 1.00 0.62 C ATOM 101 C GLU A 7 -8.080 -0.635 -2.249 1.00 0.64 C ATOM 102 O GLU A 7 -9.090 -1.341 -2.238 1.00 0.74 O ATOM 103 CB GLU A 7 -5.917 -1.397 -3.249 1.00 0.64 C ATOM 104 CG GLU A 7 -5.341 -2.015 -4.513 1.00 1.05 C ATOM 105 CD GLU A 7 -4.638 -0.996 -5.391 1.00 1.65 C ATOM 106 OE1 GLU A 7 -3.450 -0.707 -5.131 1.00 1.92 O ATOM 107 OE2 GLU A 7 -5.274 -0.486 -6.337 1.00 2.44 O ATOM 0 H GLU A 7 -6.094 1.189 -3.225 1.00 0.56 H new ATOM 0 HA GLU A 7 -7.741 -0.997 -4.326 1.00 0.62 H new ATOM 0 HB2 GLU A 7 -5.162 -0.757 -2.792 1.00 0.64 H new ATOM 0 HB3 GLU A 7 -6.136 -2.191 -2.535 1.00 0.64 H new ATOM 0 HG2 GLU A 7 -4.637 -2.802 -4.241 1.00 1.05 H new ATOM 0 HG3 GLU A 7 -6.143 -2.487 -5.081 1.00 1.05 H new ATOM 114 N CYS A 8 -7.698 0.106 -1.205 1.00 0.56 N ATOM 115 CA CYS A 8 -8.459 0.134 0.041 1.00 0.60 C ATOM 116 C CYS A 8 -8.987 1.537 0.339 1.00 0.55 C ATOM 117 O CYS A 8 -8.602 2.509 -0.310 1.00 0.52 O ATOM 118 CB CYS A 8 -7.586 -0.354 1.196 1.00 0.62 C ATOM 119 SG CYS A 8 -6.190 0.726 1.570 1.00 0.51 S ATOM 0 H CYS A 8 -6.865 0.694 -1.201 1.00 0.56 H new ATOM 0 HA CYS A 8 -9.316 -0.530 -0.071 1.00 0.60 H new ATOM 0 HB2 CYS A 8 -8.204 -0.453 2.088 1.00 0.62 H new ATOM 0 HB3 CYS A 8 -7.209 -1.348 0.957 1.00 0.62 H new ATOM 0 HG CYS A 8 -5.507 0.944 0.485 1.00 0.51 H new ATOM 125 N PRO A 9 -9.892 1.654 1.326 1.00 0.60 N ATOM 126 CA PRO A 9 -10.492 2.927 1.712 1.00 0.60 C ATOM 127 C PRO A 9 -9.722 3.660 2.820 1.00 0.53 C ATOM 128 O PRO A 9 -10.326 4.176 3.763 1.00 0.61 O ATOM 129 CB PRO A 9 -11.868 2.483 2.207 1.00 0.71 C ATOM 130 CG PRO A 9 -11.640 1.133 2.811 1.00 0.74 C ATOM 131 CD PRO A 9 -10.420 0.545 2.137 1.00 0.69 C ATOM 0 HA PRO A 9 -10.505 3.646 0.893 1.00 0.60 H new ATOM 0 HB2 PRO A 9 -12.269 3.182 2.941 1.00 0.71 H new ATOM 0 HB3 PRO A 9 -12.586 2.434 1.388 1.00 0.71 H new ATOM 0 HG2 PRO A 9 -11.485 1.214 3.887 1.00 0.74 H new ATOM 0 HG3 PRO A 9 -12.509 0.492 2.662 1.00 0.74 H new ATOM 0 HD2 PRO A 9 -9.688 0.201 2.867 1.00 0.69 H new ATOM 0 HD3 PRO A 9 -10.681 -0.313 1.518 1.00 0.69 H new ATOM 139 N LYS A 10 -8.390 3.718 2.701 1.00 0.45 N ATOM 140 CA LYS A 10 -7.571 4.405 3.696 1.00 0.40 C ATOM 141 C LYS A 10 -7.393 5.877 3.326 1.00 0.36 C ATOM 142 O LYS A 10 -7.451 6.247 2.152 1.00 0.45 O ATOM 143 CB LYS A 10 -6.200 3.732 3.852 1.00 0.42 C ATOM 144 CG LYS A 10 -6.274 2.243 4.158 1.00 0.59 C ATOM 145 CD LYS A 10 -6.378 1.982 5.653 1.00 0.95 C ATOM 146 CE LYS A 10 -6.339 0.493 5.961 1.00 1.27 C ATOM 147 NZ LYS A 10 -6.712 0.204 7.374 1.00 2.02 N ATOM 0 H LYS A 10 -7.865 3.301 1.933 1.00 0.45 H new ATOM 0 HA LYS A 10 -8.092 4.342 4.651 1.00 0.40 H new ATOM 0 HB2 LYS A 10 -5.629 3.876 2.935 1.00 0.42 H new ATOM 0 HB3 LYS A 10 -5.651 4.230 4.651 1.00 0.42 H new ATOM 0 HG2 LYS A 10 -7.137 1.810 3.652 1.00 0.59 H new ATOM 0 HG3 LYS A 10 -5.389 1.745 3.762 1.00 0.59 H new ATOM 0 HD2 LYS A 10 -5.559 2.483 6.169 1.00 0.95 H new ATOM 0 HD3 LYS A 10 -7.305 2.410 6.035 1.00 0.95 H new ATOM 0 HE2 LYS A 10 -7.020 -0.033 5.292 1.00 1.27 H new ATOM 0 HE3 LYS A 10 -5.338 0.109 5.765 1.00 1.27 H new ATOM 0 HZ1 LYS A 10 -6.672 -0.822 7.541 1.00 2.02 H new ATOM 0 HZ2 LYS A 10 -6.048 0.685 8.014 1.00 2.02 H new ATOM 0 HZ3 LYS A 10 -7.677 0.547 7.555 1.00 2.02 H new ATOM 161 N ARG A 11 -7.174 6.704 4.342 1.00 0.35 N ATOM 162 CA ARG A 11 -6.983 8.143 4.151 1.00 0.36 C ATOM 163 C ARG A 11 -5.901 8.661 5.093 1.00 0.40 C ATOM 164 O ARG A 11 -5.906 8.352 6.286 1.00 0.48 O ATOM 165 CB ARG A 11 -8.295 8.906 4.376 1.00 0.44 C ATOM 166 CG ARG A 11 -9.096 8.430 5.581 1.00 0.53 C ATOM 167 CD ARG A 11 -10.567 8.259 5.237 1.00 1.11 C ATOM 168 NE ARG A 11 -11.369 7.911 6.410 1.00 1.71 N ATOM 169 CZ ARG A 11 -11.528 6.667 6.872 1.00 2.28 C ATOM 170 NH1 ARG A 11 -10.938 5.639 6.266 1.00 2.70 N ATOM 171 NH2 ARG A 11 -12.281 6.451 7.945 1.00 2.89 N ATOM 0 H ARG A 11 -7.123 6.402 5.315 1.00 0.35 H new ATOM 0 HA ARG A 11 -6.665 8.311 3.122 1.00 0.36 H new ATOM 0 HB2 ARG A 11 -8.070 9.965 4.499 1.00 0.44 H new ATOM 0 HB3 ARG A 11 -8.914 8.814 3.483 1.00 0.44 H new ATOM 0 HG2 ARG A 11 -8.692 7.483 5.937 1.00 0.53 H new ATOM 0 HG3 ARG A 11 -8.992 9.147 6.395 1.00 0.53 H new ATOM 0 HD2 ARG A 11 -10.946 9.183 4.800 1.00 1.11 H new ATOM 0 HD3 ARG A 11 -10.674 7.481 4.481 1.00 1.11 H new ATOM 0 HE ARG A 11 -11.838 8.668 6.908 1.00 1.71 H new ATOM 0 HH11 ARG A 11 -10.359 5.797 5.442 1.00 2.70 H new ATOM 0 HH12 ARG A 11 -11.065 4.693 6.626 1.00 2.70 H new ATOM 0 HH21 ARG A 11 -12.736 7.234 8.414 1.00 2.89 H new ATOM 0 HH22 ARG A 11 -12.404 5.502 8.299 1.00 2.89 H new ATOM 185 N PHE A 12 -4.954 9.425 4.545 1.00 0.44 N ATOM 186 CA PHE A 12 -3.845 9.950 5.338 1.00 0.53 C ATOM 187 C PHE A 12 -3.629 11.438 5.091 1.00 0.62 C ATOM 188 O PHE A 12 -3.929 11.952 4.010 1.00 0.66 O ATOM 189 CB PHE A 12 -2.560 9.187 5.014 1.00 0.56 C ATOM 190 CG PHE A 12 -2.688 7.688 5.091 1.00 0.51 C ATOM 191 CD1 PHE A 12 -3.609 7.018 4.303 1.00 1.24 C ATOM 192 CD2 PHE A 12 -1.878 6.947 5.936 1.00 1.29 C ATOM 193 CE1 PHE A 12 -3.722 5.652 4.351 1.00 1.25 C ATOM 194 CE2 PHE A 12 -1.991 5.570 5.992 1.00 1.27 C ATOM 195 CZ PHE A 12 -2.917 4.922 5.195 1.00 0.47 C ATOM 0 H PHE A 12 -4.934 9.692 3.561 1.00 0.44 H new ATOM 0 HA PHE A 12 -4.101 9.814 6.389 1.00 0.53 H new ATOM 0 HB2 PHE A 12 -2.233 9.460 4.011 1.00 0.56 H new ATOM 0 HB3 PHE A 12 -1.778 9.508 5.702 1.00 0.56 H new ATOM 0 HD1 PHE A 12 -4.249 7.581 3.640 1.00 1.24 H new ATOM 0 HD2 PHE A 12 -1.151 7.450 6.557 1.00 1.29 H new ATOM 0 HE1 PHE A 12 -4.444 5.148 3.725 1.00 1.25 H new ATOM 0 HE2 PHE A 12 -1.357 5.002 6.657 1.00 1.27 H new ATOM 0 HZ PHE A 12 -3.008 3.847 5.235 1.00 0.47 H new ATOM 205 N MET A 13 -3.087 12.121 6.098 1.00 0.69 N ATOM 206 CA MET A 13 -2.803 13.550 5.999 1.00 0.79 C ATOM 207 C MET A 13 -1.523 13.792 5.195 1.00 0.70 C ATOM 208 O MET A 13 -1.368 14.839 4.565 1.00 0.76 O ATOM 209 CB MET A 13 -2.670 14.168 7.394 1.00 0.91 C ATOM 210 CG MET A 13 -3.987 14.258 8.149 1.00 1.48 C ATOM 211 SD MET A 13 -3.850 15.221 9.669 1.00 1.96 S ATOM 212 CE MET A 13 -3.206 13.985 10.796 1.00 3.12 C ATOM 0 H MET A 13 -2.835 11.705 6.995 1.00 0.69 H new ATOM 0 HA MET A 13 -3.635 14.026 5.481 1.00 0.79 H new ATOM 0 HB2 MET A 13 -1.966 13.576 7.979 1.00 0.91 H new ATOM 0 HB3 MET A 13 -2.246 15.168 7.300 1.00 0.91 H new ATOM 0 HG2 MET A 13 -4.741 14.709 7.504 1.00 1.48 H new ATOM 0 HG3 MET A 13 -4.333 13.253 8.390 1.00 1.48 H new ATOM 0 HE1 MET A 13 -3.067 14.429 11.782 1.00 3.12 H new ATOM 0 HE2 MET A 13 -3.910 13.156 10.867 1.00 3.12 H new ATOM 0 HE3 MET A 13 -2.249 13.618 10.425 1.00 3.12 H new ATOM 222 N ARG A 14 -0.611 12.813 5.220 1.00 0.58 N ATOM 223 CA ARG A 14 0.653 12.911 4.493 1.00 0.52 C ATOM 224 C ARG A 14 0.578 12.142 3.177 1.00 0.48 C ATOM 225 O ARG A 14 -0.205 11.198 3.041 1.00 0.48 O ATOM 226 CB ARG A 14 1.806 12.359 5.340 1.00 0.51 C ATOM 227 CG ARG A 14 2.086 13.147 6.612 1.00 0.65 C ATOM 228 CD ARG A 14 2.484 14.582 6.310 1.00 1.57 C ATOM 229 NE ARG A 14 1.316 15.448 6.182 1.00 2.36 N ATOM 230 CZ ARG A 14 1.372 16.781 6.118 1.00 3.31 C ATOM 231 NH1 ARG A 14 2.543 17.412 6.170 1.00 3.59 N ATOM 232 NH2 ARG A 14 0.252 17.485 5.999 1.00 4.38 N ATOM 0 H ARG A 14 -0.729 11.943 5.739 1.00 0.58 H new ATOM 0 HA ARG A 14 0.836 13.964 4.281 1.00 0.52 H new ATOM 0 HB2 ARG A 14 1.581 11.327 5.609 1.00 0.51 H new ATOM 0 HB3 ARG A 14 2.711 12.340 4.732 1.00 0.51 H new ATOM 0 HG2 ARG A 14 1.199 13.141 7.246 1.00 0.65 H new ATOM 0 HG3 ARG A 14 2.883 12.659 7.174 1.00 0.65 H new ATOM 0 HD2 ARG A 14 3.130 14.956 7.105 1.00 1.57 H new ATOM 0 HD3 ARG A 14 3.063 14.613 5.387 1.00 1.57 H new ATOM 0 HE ARG A 14 0.397 15.007 6.139 1.00 2.36 H new ATOM 0 HH11 ARG A 14 3.407 16.877 6.259 1.00 3.59 H new ATOM 0 HH12 ARG A 14 2.576 18.430 6.120 1.00 3.59 H new ATOM 0 HH21 ARG A 14 -0.648 17.008 5.957 1.00 4.38 H new ATOM 0 HH22 ARG A 14 0.292 18.503 5.950 1.00 4.38 H new ATOM 246 N SER A 15 1.401 12.546 2.213 1.00 0.50 N ATOM 247 CA SER A 15 1.439 11.894 0.907 1.00 0.55 C ATOM 248 C SER A 15 2.461 10.758 0.897 1.00 0.51 C ATOM 249 O SER A 15 2.175 9.658 0.423 1.00 0.54 O ATOM 250 CB SER A 15 1.751 12.915 -0.184 1.00 0.66 C ATOM 251 OG SER A 15 2.623 12.388 -1.173 1.00 0.69 O ATOM 0 H SER A 15 2.053 13.324 2.312 1.00 0.50 H new ATOM 0 HA SER A 15 0.458 11.463 0.707 1.00 0.55 H new ATOM 0 HB2 SER A 15 0.822 13.238 -0.655 1.00 0.66 H new ATOM 0 HB3 SER A 15 2.204 13.798 0.265 1.00 0.66 H new ATOM 0 HG SER A 15 2.797 13.071 -1.854 1.00 0.69 H new ATOM 257 N ASP A 16 3.653 11.039 1.428 1.00 0.49 N ATOM 258 CA ASP A 16 4.731 10.046 1.488 1.00 0.53 C ATOM 259 C ASP A 16 4.383 8.915 2.451 1.00 0.48 C ATOM 260 O ASP A 16 4.538 7.738 2.117 1.00 0.52 O ATOM 261 CB ASP A 16 6.065 10.694 1.903 1.00 0.59 C ATOM 262 CG ASP A 16 5.894 11.912 2.796 1.00 0.55 C ATOM 263 OD1 ASP A 16 5.667 11.734 4.011 1.00 1.14 O ATOM 264 OD2 ASP A 16 5.983 13.045 2.278 1.00 1.27 O ATOM 0 H ASP A 16 3.898 11.947 1.823 1.00 0.49 H new ATOM 0 HA ASP A 16 4.844 9.631 0.486 1.00 0.53 H new ATOM 0 HB2 ASP A 16 6.673 9.954 2.423 1.00 0.59 H new ATOM 0 HB3 ASP A 16 6.613 10.984 1.007 1.00 0.59 H new ATOM 269 N HIS A 17 3.908 9.275 3.644 1.00 0.44 N ATOM 270 CA HIS A 17 3.531 8.288 4.654 1.00 0.44 C ATOM 271 C HIS A 17 2.402 7.398 4.146 1.00 0.38 C ATOM 272 O HIS A 17 2.435 6.180 4.324 1.00 0.42 O ATOM 273 CB HIS A 17 3.103 8.984 5.944 1.00 0.48 C ATOM 274 CG HIS A 17 4.233 9.627 6.687 1.00 0.58 C ATOM 275 ND1 HIS A 17 4.091 10.162 7.949 1.00 0.67 N ATOM 276 CD2 HIS A 17 5.528 9.828 6.338 1.00 0.64 C ATOM 277 CE1 HIS A 17 5.246 10.666 8.343 1.00 0.77 C ATOM 278 NE2 HIS A 17 6.135 10.476 7.385 1.00 0.76 N ATOM 0 H HIS A 17 3.775 10.244 3.934 1.00 0.44 H new ATOM 0 HA HIS A 17 4.401 7.664 4.859 1.00 0.44 H new ATOM 0 HB2 HIS A 17 2.358 9.743 5.706 1.00 0.48 H new ATOM 0 HB3 HIS A 17 2.620 8.256 6.596 1.00 0.48 H new ATOM 0 HD2 HIS A 17 5.995 9.533 5.410 1.00 0.64 H new ATOM 0 HE1 HIS A 17 5.432 11.152 9.289 1.00 0.77 H new ATOM 0 HE2 HIS A 17 7.113 10.764 7.418 1.00 0.76 H new ATOM 287 N LEU A 18 1.411 8.012 3.499 1.00 0.35 N ATOM 288 CA LEU A 18 0.283 7.276 2.946 1.00 0.35 C ATOM 289 C LEU A 18 0.767 6.238 1.947 1.00 0.37 C ATOM 290 O LEU A 18 0.349 5.080 1.989 1.00 0.39 O ATOM 291 CB LEU A 18 -0.679 8.235 2.259 1.00 0.44 C ATOM 292 CG LEU A 18 -2.004 7.624 1.816 1.00 0.59 C ATOM 293 CD1 LEU A 18 -3.062 8.703 1.724 1.00 1.44 C ATOM 294 CD2 LEU A 18 -1.854 6.904 0.487 1.00 0.85 C ATOM 0 H LEU A 18 1.370 9.020 3.347 1.00 0.35 H new ATOM 0 HA LEU A 18 -0.233 6.770 3.762 1.00 0.35 H new ATOM 0 HB2 LEU A 18 -0.888 9.062 2.938 1.00 0.44 H new ATOM 0 HB3 LEU A 18 -0.183 8.658 1.385 1.00 0.44 H new ATOM 0 HG LEU A 18 -2.313 6.888 2.558 1.00 0.59 H new ATOM 0 HD11 LEU A 18 -4.006 8.260 1.407 1.00 1.44 H new ATOM 0 HD12 LEU A 18 -3.190 9.171 2.700 1.00 1.44 H new ATOM 0 HD13 LEU A 18 -2.752 9.455 0.999 1.00 1.44 H new ATOM 0 HD21 LEU A 18 -2.813 6.477 0.194 1.00 0.85 H new ATOM 0 HD22 LEU A 18 -1.523 7.611 -0.274 1.00 0.85 H new ATOM 0 HD23 LEU A 18 -1.118 6.107 0.586 1.00 0.85 H new ATOM 306 N THR A 19 1.659 6.662 1.051 1.00 0.42 N ATOM 307 CA THR A 19 2.208 5.769 0.046 1.00 0.50 C ATOM 308 C THR A 19 2.951 4.610 0.711 1.00 0.55 C ATOM 309 O THR A 19 2.956 3.490 0.194 1.00 0.62 O ATOM 310 CB THR A 19 3.141 6.528 -0.905 1.00 0.59 C ATOM 311 OG1 THR A 19 2.477 7.637 -1.483 1.00 0.59 O ATOM 312 CG2 THR A 19 3.674 5.673 -2.037 1.00 0.73 C ATOM 0 H THR A 19 2.012 7.618 1.006 1.00 0.42 H new ATOM 0 HA THR A 19 1.382 5.363 -0.538 1.00 0.50 H new ATOM 0 HB THR A 19 3.980 6.847 -0.287 1.00 0.59 H new ATOM 0 HG1 THR A 19 2.372 8.342 -0.811 1.00 0.59 H new ATOM 0 HG21 THR A 19 4.327 6.274 -2.670 1.00 0.73 H new ATOM 0 HG22 THR A 19 4.238 4.835 -1.626 1.00 0.73 H new ATOM 0 HG23 THR A 19 2.842 5.294 -2.630 1.00 0.73 H new ATOM 320 N LEU A 20 3.558 4.881 1.874 1.00 0.54 N ATOM 321 CA LEU A 20 4.278 3.854 2.623 1.00 0.63 C ATOM 322 C LEU A 20 3.323 2.723 3.009 1.00 0.62 C ATOM 323 O LEU A 20 3.703 1.552 3.018 1.00 0.71 O ATOM 324 CB LEU A 20 4.922 4.459 3.875 1.00 0.64 C ATOM 325 CG LEU A 20 6.000 3.595 4.536 1.00 0.72 C ATOM 326 CD1 LEU A 20 7.220 4.437 4.877 1.00 0.84 C ATOM 327 CD2 LEU A 20 5.452 2.918 5.786 1.00 0.87 C ATOM 0 H LEU A 20 3.562 5.802 2.312 1.00 0.54 H new ATOM 0 HA LEU A 20 5.068 3.448 1.992 1.00 0.63 H new ATOM 0 HB2 LEU A 20 5.362 5.420 3.609 1.00 0.64 H new ATOM 0 HB3 LEU A 20 4.139 4.658 4.607 1.00 0.64 H new ATOM 0 HG LEU A 20 6.301 2.820 3.831 1.00 0.72 H new ATOM 0 HD11 LEU A 20 7.977 3.808 5.346 1.00 0.84 H new ATOM 0 HD12 LEU A 20 7.626 4.875 3.965 1.00 0.84 H new ATOM 0 HD13 LEU A 20 6.932 5.232 5.564 1.00 0.84 H new ATOM 0 HD21 LEU A 20 6.232 2.309 6.242 1.00 0.87 H new ATOM 0 HD22 LEU A 20 5.123 3.677 6.496 1.00 0.87 H new ATOM 0 HD23 LEU A 20 4.608 2.284 5.516 1.00 0.87 H new ATOM 339 N HIS A 21 2.075 3.092 3.310 1.00 0.53 N ATOM 340 CA HIS A 21 1.043 2.135 3.678 1.00 0.53 C ATOM 341 C HIS A 21 0.730 1.195 2.521 1.00 0.54 C ATOM 342 O HIS A 21 0.663 -0.019 2.689 1.00 0.60 O ATOM 343 CB HIS A 21 -0.239 2.890 4.093 1.00 0.47 C ATOM 344 CG HIS A 21 -1.417 2.716 3.166 1.00 0.45 C ATOM 345 ND1 HIS A 21 -2.169 3.756 2.678 1.00 1.02 N ATOM 346 CD2 HIS A 21 -1.976 1.588 2.651 1.00 0.69 C ATOM 347 CE1 HIS A 21 -3.139 3.239 1.916 1.00 0.88 C ATOM 348 NE2 HIS A 21 -3.064 1.930 1.867 1.00 0.47 N ATOM 0 H HIS A 21 1.758 4.061 3.304 1.00 0.53 H new ATOM 0 HA HIS A 21 1.410 1.540 4.514 1.00 0.53 H new ATOM 0 HB2 HIS A 21 -0.530 2.559 5.090 1.00 0.47 H new ATOM 0 HB3 HIS A 21 -0.008 3.953 4.165 1.00 0.47 H new ATOM 0 HD1 HIS A 21 -2.015 4.747 2.864 1.00 1.02 H new ATOM 0 HD2 HIS A 21 -1.625 0.582 2.827 1.00 0.69 H new ATOM 0 HE1 HIS A 21 -3.889 3.825 1.406 1.00 0.88 H new ATOM 356 N ILE A 22 0.490 1.788 1.359 1.00 0.51 N ATOM 357 CA ILE A 22 0.112 1.041 0.160 1.00 0.54 C ATOM 358 C ILE A 22 1.113 -0.066 -0.194 1.00 0.63 C ATOM 359 O ILE A 22 0.779 -0.980 -0.951 1.00 0.70 O ATOM 360 CB ILE A 22 -0.119 1.986 -1.043 1.00 0.51 C ATOM 361 CG1 ILE A 22 -0.959 3.195 -0.611 1.00 0.56 C ATOM 362 CG2 ILE A 22 -0.834 1.256 -2.167 1.00 0.62 C ATOM 363 CD1 ILE A 22 -0.618 4.464 -1.343 1.00 0.51 C ATOM 0 H ILE A 22 0.551 2.796 1.218 1.00 0.51 H new ATOM 0 HA ILE A 22 -0.831 0.546 0.393 1.00 0.54 H new ATOM 0 HB ILE A 22 0.853 2.325 -1.400 1.00 0.51 H new ATOM 0 HG12 ILE A 22 -2.013 2.968 -0.768 1.00 0.56 H new ATOM 0 HG13 ILE A 22 -0.824 3.356 0.459 1.00 0.56 H new ATOM 0 HG21 ILE A 22 -0.987 1.937 -3.004 1.00 0.62 H new ATOM 0 HG22 ILE A 22 -0.229 0.410 -2.494 1.00 0.62 H new ATOM 0 HG23 ILE A 22 -1.799 0.896 -1.811 1.00 0.62 H new ATOM 0 HD11 ILE A 22 -1.253 5.273 -0.983 1.00 0.51 H new ATOM 0 HD12 ILE A 22 0.427 4.717 -1.166 1.00 0.51 H new ATOM 0 HD13 ILE A 22 -0.781 4.323 -2.411 1.00 0.51 H new ATOM 375 N LEU A 23 2.318 -0.018 0.384 1.00 0.65 N ATOM 376 CA LEU A 23 3.315 -1.059 0.142 1.00 0.75 C ATOM 377 C LEU A 23 2.778 -2.424 0.595 1.00 0.79 C ATOM 378 O LEU A 23 3.192 -3.462 0.074 1.00 0.86 O ATOM 379 CB LEU A 23 4.624 -0.738 0.870 1.00 0.84 C ATOM 380 CG LEU A 23 5.644 0.055 0.047 1.00 0.96 C ATOM 381 CD1 LEU A 23 6.089 1.300 0.798 1.00 0.85 C ATOM 382 CD2 LEU A 23 6.842 -0.818 -0.301 1.00 1.27 C ATOM 0 H LEU A 23 2.622 0.723 1.016 1.00 0.65 H new ATOM 0 HA LEU A 23 3.518 -1.096 -0.928 1.00 0.75 H new ATOM 0 HB2 LEU A 23 4.391 -0.174 1.773 1.00 0.84 H new ATOM 0 HB3 LEU A 23 5.084 -1.673 1.188 1.00 0.84 H new ATOM 0 HG LEU A 23 5.166 0.370 -0.881 1.00 0.96 H new ATOM 0 HD11 LEU A 23 6.813 1.849 0.196 1.00 0.85 H new ATOM 0 HD12 LEU A 23 5.225 1.935 0.994 1.00 0.85 H new ATOM 0 HD13 LEU A 23 6.548 1.010 1.743 1.00 0.85 H new ATOM 0 HD21 LEU A 23 7.557 -0.239 -0.886 1.00 1.27 H new ATOM 0 HD22 LEU A 23 7.319 -1.164 0.616 1.00 1.27 H new ATOM 0 HD23 LEU A 23 6.509 -1.677 -0.883 1.00 1.27 H new ATOM 394 N LEU A 24 1.840 -2.410 1.559 1.00 0.77 N ATOM 395 CA LEU A 24 1.227 -3.642 2.068 1.00 0.85 C ATOM 396 C LEU A 24 0.603 -4.439 0.922 1.00 0.79 C ATOM 397 O LEU A 24 0.793 -5.652 0.822 1.00 0.83 O ATOM 398 CB LEU A 24 0.135 -3.329 3.104 1.00 0.91 C ATOM 399 CG LEU A 24 0.532 -2.382 4.241 1.00 1.22 C ATOM 400 CD1 LEU A 24 -0.634 -1.464 4.603 1.00 1.74 C ATOM 401 CD2 LEU A 24 0.988 -3.172 5.460 1.00 1.80 C ATOM 0 H LEU A 24 1.493 -1.558 1.999 1.00 0.77 H new ATOM 0 HA LEU A 24 2.014 -4.228 2.543 1.00 0.85 H new ATOM 0 HB2 LEU A 24 -0.719 -2.898 2.582 1.00 0.91 H new ATOM 0 HB3 LEU A 24 -0.201 -4.269 3.542 1.00 0.91 H new ATOM 0 HG LEU A 24 1.364 -1.765 3.901 1.00 1.22 H new ATOM 0 HD11 LEU A 24 -0.335 -0.798 5.412 1.00 1.74 H new ATOM 0 HD12 LEU A 24 -0.916 -0.873 3.732 1.00 1.74 H new ATOM 0 HD13 LEU A 24 -1.485 -2.065 4.924 1.00 1.74 H new ATOM 0 HD21 LEU A 24 1.266 -2.483 6.257 1.00 1.80 H new ATOM 0 HD22 LEU A 24 0.176 -3.814 5.802 1.00 1.80 H new ATOM 0 HD23 LEU A 24 1.849 -3.786 5.195 1.00 1.80 H new