USER MOD reduce.3.24.130724 H: found=0, std=0, add=168, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 168 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 Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl -136:sc= -0.217 (180deg=-0.909) USER MOD Single : A 14 THR OG1 : rot -66:sc= 1.16 USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 159:sc= -0.0578 (180deg=-0.454) USER MOD Single : A 22 THR OG1 : rot -68:sc= 0.483 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -0.903 X(o=-0.9,f=-0.54) USER MOD Single : A 28 THR OG1 : rot 15:sc= 1.3 USER MOD ----------------------------------------------------------------- ATOM 87 N VAL A 8 3.835 4.338 -4.221 1.00 0.59 N ATOM 88 CA VAL A 8 3.405 5.489 -4.988 1.00 0.57 C ATOM 89 C VAL A 8 2.083 6.036 -4.453 1.00 0.57 C ATOM 90 O VAL A 8 1.595 5.581 -3.417 1.00 0.65 O ATOM 91 CB VAL A 8 3.307 5.122 -6.474 1.00 0.88 C ATOM 92 CG1 VAL A 8 4.640 4.523 -6.905 1.00 1.16 C ATOM 93 CG2 VAL A 8 2.168 4.149 -6.728 1.00 0.96 C ATOM 0 HA VAL A 8 4.146 6.281 -4.884 1.00 0.57 H new ATOM 0 HB VAL A 8 3.094 6.017 -7.059 1.00 0.88 H new ATOM 0 HG11 VAL A 8 4.594 4.254 -7.960 1.00 1.16 H new ATOM 0 HG12 VAL A 8 5.434 5.254 -6.751 1.00 1.16 H new ATOM 0 HG13 VAL A 8 4.847 3.632 -6.312 1.00 1.16 H new ATOM 0 HG21 VAL A 8 2.125 3.909 -7.790 1.00 0.96 H new ATOM 0 HG22 VAL A 8 2.335 3.236 -6.156 1.00 0.96 H new ATOM 0 HG23 VAL A 8 1.226 4.603 -6.420 1.00 0.96 H new ATOM 103 N ALA A 9 1.518 7.014 -5.153 1.00 0.73 N ATOM 104 CA ALA A 9 0.271 7.642 -4.735 1.00 0.90 C ATOM 105 C ALA A 9 -0.855 6.616 -4.598 1.00 0.93 C ATOM 106 O ALA A 9 -1.293 6.025 -5.583 1.00 1.91 O ATOM 107 CB ALA A 9 -0.124 8.737 -5.718 1.00 1.18 C ATOM 0 H ALA A 9 1.907 7.390 -6.017 1.00 0.73 H new ATOM 0 HA ALA A 9 0.434 8.088 -3.754 1.00 0.90 H new ATOM 0 HB1 ALA A 9 -1.057 9.198 -5.394 1.00 1.18 H new ATOM 0 HB2 ALA A 9 0.660 9.493 -5.755 1.00 1.18 H new ATOM 0 HB3 ALA A 9 -0.258 8.305 -6.710 1.00 1.18 H new ATOM 113 N GLY A 10 -1.302 6.400 -3.366 1.00 0.53 N ATOM 114 CA GLY A 10 -2.387 5.472 -3.116 1.00 0.42 C ATOM 115 C GLY A 10 -1.902 4.069 -2.802 1.00 0.35 C ATOM 116 O GLY A 10 -2.700 3.189 -2.460 1.00 0.46 O ATOM 0 H GLY A 10 -0.929 6.854 -2.532 1.00 0.53 H new ATOM 0 HA2 GLY A 10 -2.988 5.838 -2.283 1.00 0.42 H new ATOM 0 HA3 GLY A 10 -3.039 5.439 -3.989 1.00 0.42 H new ATOM 120 N TYR A 11 -0.597 3.854 -2.909 1.00 0.31 N ATOM 121 CA TYR A 11 -0.030 2.531 -2.693 1.00 0.30 C ATOM 122 C TYR A 11 0.834 2.471 -1.439 1.00 0.38 C ATOM 123 O TYR A 11 1.725 3.298 -1.228 1.00 0.60 O ATOM 124 CB TYR A 11 0.787 2.089 -3.904 1.00 0.31 C ATOM 125 CG TYR A 11 -0.056 1.519 -5.027 1.00 0.26 C ATOM 126 CD1 TYR A 11 -0.633 2.344 -5.984 1.00 0.46 C ATOM 127 CD2 TYR A 11 -0.275 0.153 -5.120 1.00 0.31 C ATOM 128 CE1 TYR A 11 -1.400 1.819 -7.007 1.00 0.51 C ATOM 129 CE2 TYR A 11 -1.039 -0.381 -6.138 1.00 0.35 C ATOM 130 CZ TYR A 11 -1.603 0.453 -7.078 1.00 0.38 C ATOM 131 OH TYR A 11 -2.367 -0.081 -8.091 1.00 0.50 O ATOM 0 H TYR A 11 0.085 4.575 -3.143 1.00 0.31 H new ATOM 0 HA TYR A 11 -0.868 1.849 -2.553 1.00 0.30 H new ATOM 0 HB2 TYR A 11 1.352 2.941 -4.281 1.00 0.31 H new ATOM 0 HB3 TYR A 11 1.513 1.339 -3.589 1.00 0.31 H new ATOM 0 HD1 TYR A 11 -0.480 3.412 -5.928 1.00 0.46 H new ATOM 0 HD2 TYR A 11 0.160 -0.505 -4.382 1.00 0.31 H new ATOM 0 HE1 TYR A 11 -1.838 2.472 -7.747 1.00 0.51 H new ATOM 0 HE2 TYR A 11 -1.194 -1.448 -6.197 1.00 0.35 H new ATOM 0 HH TYR A 11 -2.406 -1.055 -7.992 1.00 0.50 H new ATOM 141 N MET A 12 0.560 1.474 -0.621 1.00 0.41 N ATOM 142 CA MET A 12 1.340 1.207 0.569 1.00 0.48 C ATOM 143 C MET A 12 2.408 0.164 0.261 1.00 0.45 C ATOM 144 O MET A 12 2.209 -0.699 -0.600 1.00 0.59 O ATOM 145 CB MET A 12 0.430 0.695 1.691 1.00 0.57 C ATOM 146 CG MET A 12 -0.345 -0.559 1.313 1.00 0.63 C ATOM 147 SD MET A 12 -1.205 -1.298 2.712 1.00 1.00 S ATOM 148 CE MET A 12 0.169 -1.733 3.783 1.00 1.75 C ATOM 0 H MET A 12 -0.213 0.824 -0.765 1.00 0.41 H new ATOM 0 HA MET A 12 1.819 2.131 0.893 1.00 0.48 H new ATOM 0 HB2 MET A 12 1.035 0.488 2.574 1.00 0.57 H new ATOM 0 HB3 MET A 12 -0.275 1.480 1.965 1.00 0.57 H new ATOM 0 HG2 MET A 12 -1.069 -0.312 0.537 1.00 0.63 H new ATOM 0 HG3 MET A 12 0.342 -1.290 0.887 1.00 0.63 H new ATOM 0 HE1 MET A 12 0.015 -2.735 4.184 1.00 1.75 H new ATOM 0 HE2 MET A 12 1.097 -1.710 3.212 1.00 1.75 H new ATOM 0 HE3 MET A 12 0.230 -1.019 4.604 1.00 1.75 H new ATOM 158 N ARG A 13 3.539 0.241 0.947 1.00 0.52 N ATOM 159 CA ARG A 13 4.603 -0.734 0.755 1.00 0.53 C ATOM 160 C ARG A 13 4.424 -1.878 1.740 1.00 0.52 C ATOM 161 O ARG A 13 4.269 -1.649 2.939 1.00 0.83 O ATOM 162 CB ARG A 13 5.979 -0.095 0.948 1.00 0.72 C ATOM 163 CG ARG A 13 7.016 -0.592 -0.041 1.00 1.27 C ATOM 164 CD ARG A 13 8.335 -0.909 0.642 1.00 1.36 C ATOM 165 NE ARG A 13 8.277 -2.162 1.397 1.00 1.42 N ATOM 166 CZ ARG A 13 9.253 -2.603 2.192 1.00 2.00 C ATOM 167 NH1 ARG A 13 10.336 -1.864 2.404 1.00 2.38 N ATOM 168 NH2 ARG A 13 9.134 -3.784 2.784 1.00 2.51 N ATOM 0 H ARG A 13 3.743 0.964 1.637 1.00 0.52 H new ATOM 0 HA ARG A 13 4.545 -1.111 -0.266 1.00 0.53 H new ATOM 0 HB2 ARG A 13 5.886 0.987 0.853 1.00 0.72 H new ATOM 0 HB3 ARG A 13 6.327 -0.297 1.961 1.00 0.72 H new ATOM 0 HG2 ARG A 13 6.642 -1.484 -0.543 1.00 1.27 H new ATOM 0 HG3 ARG A 13 7.177 0.163 -0.811 1.00 1.27 H new ATOM 0 HD2 ARG A 13 9.124 -0.974 -0.107 1.00 1.36 H new ATOM 0 HD3 ARG A 13 8.600 -0.093 1.314 1.00 1.36 H new ATOM 0 HE ARG A 13 7.437 -2.734 1.310 1.00 1.42 H new ATOM 0 HH11 ARG A 13 10.426 -0.951 1.957 1.00 2.38 H new ATOM 0 HH12 ARG A 13 11.078 -2.209 3.013 1.00 2.38 H new ATOM 0 HH21 ARG A 13 8.299 -4.350 2.630 1.00 2.51 H new ATOM 0 HH22 ARG A 13 9.877 -4.126 3.393 1.00 2.51 H new ATOM 182 N THR A 14 4.440 -3.099 1.237 1.00 0.37 N ATOM 183 CA THR A 14 4.231 -4.268 2.077 1.00 0.48 C ATOM 184 C THR A 14 5.570 -4.876 2.497 1.00 0.43 C ATOM 185 O THR A 14 6.596 -4.627 1.856 1.00 0.39 O ATOM 186 CB THR A 14 3.392 -5.330 1.340 1.00 0.64 C ATOM 187 OG1 THR A 14 4.125 -5.841 0.220 1.00 0.67 O ATOM 188 CG2 THR A 14 2.073 -4.741 0.861 1.00 0.80 C ATOM 0 H THR A 14 4.595 -3.309 0.251 1.00 0.37 H new ATOM 0 HA THR A 14 3.690 -3.946 2.967 1.00 0.48 H new ATOM 0 HB THR A 14 3.179 -6.141 2.037 1.00 0.64 H new ATOM 0 HG1 THR A 14 4.252 -5.128 -0.441 1.00 0.67 H new ATOM 0 HG21 THR A 14 1.498 -5.509 0.344 1.00 0.80 H new ATOM 0 HG22 THR A 14 1.505 -4.377 1.717 1.00 0.80 H new ATOM 0 HG23 THR A 14 2.270 -3.914 0.179 1.00 0.80 H new ATOM 196 N PRO A 15 5.580 -5.682 3.579 1.00 0.58 N ATOM 197 CA PRO A 15 6.787 -6.389 4.037 1.00 0.62 C ATOM 198 C PRO A 15 7.234 -7.455 3.035 1.00 0.64 C ATOM 199 O PRO A 15 8.305 -8.039 3.164 1.00 0.83 O ATOM 200 CB PRO A 15 6.351 -7.048 5.353 1.00 0.81 C ATOM 201 CG PRO A 15 5.085 -6.367 5.737 1.00 1.15 C ATOM 202 CD PRO A 15 4.431 -5.959 4.451 1.00 0.81 C ATOM 0 HA PRO A 15 7.635 -5.714 4.151 1.00 0.62 H new ATOM 0 HB2 PRO A 15 6.197 -8.119 5.223 1.00 0.81 H new ATOM 0 HB3 PRO A 15 7.112 -6.926 6.124 1.00 0.81 H new ATOM 0 HG2 PRO A 15 4.440 -7.035 6.308 1.00 1.15 H new ATOM 0 HG3 PRO A 15 5.284 -5.500 6.367 1.00 1.15 H new ATOM 0 HD2 PRO A 15 3.799 -6.751 4.049 1.00 0.81 H new ATOM 0 HD3 PRO A 15 3.799 -5.081 4.579 1.00 0.81 H new ATOM 210 N ASP A 16 6.393 -7.694 2.029 1.00 0.61 N ATOM 211 CA ASP A 16 6.718 -8.622 0.952 1.00 0.75 C ATOM 212 C ASP A 16 7.644 -7.947 -0.048 1.00 0.71 C ATOM 213 O ASP A 16 8.512 -8.588 -0.636 1.00 0.95 O ATOM 214 CB ASP A 16 5.433 -9.090 0.252 1.00 0.90 C ATOM 215 CG ASP A 16 5.695 -9.851 -1.037 1.00 1.42 C ATOM 216 OD1 ASP A 16 6.045 -11.046 -0.962 1.00 1.81 O ATOM 217 OD2 ASP A 16 5.561 -9.256 -2.126 1.00 2.10 O ATOM 0 H ASP A 16 5.477 -7.254 1.940 1.00 0.61 H new ATOM 0 HA ASP A 16 7.223 -9.492 1.372 1.00 0.75 H new ATOM 0 HB2 ASP A 16 4.867 -9.726 0.933 1.00 0.90 H new ATOM 0 HB3 ASP A 16 4.810 -8.223 0.034 1.00 0.90 H new ATOM 222 N GLY A 17 7.471 -6.640 -0.216 1.00 0.52 N ATOM 223 CA GLY A 17 8.287 -5.895 -1.150 1.00 0.62 C ATOM 224 C GLY A 17 7.457 -5.279 -2.253 1.00 0.56 C ATOM 225 O GLY A 17 7.863 -4.303 -2.880 1.00 0.86 O ATOM 0 H GLY A 17 6.776 -6.084 0.282 1.00 0.52 H new ATOM 0 HA2 GLY A 17 8.824 -5.110 -0.618 1.00 0.62 H new ATOM 0 HA3 GLY A 17 9.037 -6.556 -1.585 1.00 0.62 H new ATOM 229 N ARG A 18 6.291 -5.853 -2.491 1.00 0.45 N ATOM 230 CA ARG A 18 5.369 -5.313 -3.480 1.00 0.49 C ATOM 231 C ARG A 18 4.476 -4.246 -2.853 1.00 0.38 C ATOM 232 O ARG A 18 4.536 -3.993 -1.645 1.00 0.50 O ATOM 233 CB ARG A 18 4.518 -6.430 -4.076 1.00 0.72 C ATOM 234 CG ARG A 18 5.316 -7.435 -4.904 1.00 1.54 C ATOM 235 CD ARG A 18 4.452 -8.598 -5.354 1.00 2.10 C ATOM 236 NE ARG A 18 3.936 -9.358 -4.220 1.00 2.61 N ATOM 237 CZ ARG A 18 2.743 -9.955 -4.196 1.00 3.23 C ATOM 238 NH1 ARG A 18 1.949 -9.905 -5.260 1.00 3.54 N ATOM 239 NH2 ARG A 18 2.356 -10.617 -3.116 1.00 3.91 N ATOM 0 H ARG A 18 5.959 -6.692 -2.015 1.00 0.45 H new ATOM 0 HA ARG A 18 5.951 -4.852 -4.278 1.00 0.49 H new ATOM 0 HB2 ARG A 18 4.011 -6.959 -3.269 1.00 0.72 H new ATOM 0 HB3 ARG A 18 3.744 -5.989 -4.704 1.00 0.72 H new ATOM 0 HG2 ARG A 18 5.738 -6.935 -5.776 1.00 1.54 H new ATOM 0 HG3 ARG A 18 6.153 -7.809 -4.315 1.00 1.54 H new ATOM 0 HD2 ARG A 18 3.620 -8.224 -5.950 1.00 2.10 H new ATOM 0 HD3 ARG A 18 5.035 -9.256 -5.998 1.00 2.10 H new ATOM 0 HE ARG A 18 4.526 -9.438 -3.392 1.00 2.61 H new ATOM 0 HH11 ARG A 18 2.251 -9.409 -6.099 1.00 3.54 H new ATOM 0 HH12 ARG A 18 1.038 -10.363 -5.238 1.00 3.54 H new ATOM 0 HH21 ARG A 18 2.970 -10.670 -2.303 1.00 3.91 H new ATOM 0 HH22 ARG A 18 1.444 -11.074 -3.097 1.00 3.91 H new ATOM 253 N CYS A 19 3.652 -3.617 -3.668 1.00 0.33 N ATOM 254 CA CYS A 19 2.794 -2.553 -3.189 1.00 0.36 C ATOM 255 C CYS A 19 1.339 -2.995 -3.129 1.00 0.39 C ATOM 256 O CYS A 19 0.859 -3.731 -3.993 1.00 0.56 O ATOM 257 CB CYS A 19 2.930 -1.329 -4.091 1.00 0.51 C ATOM 258 SG CYS A 19 4.635 -0.695 -4.227 1.00 0.57 S ATOM 0 H CYS A 19 3.559 -3.824 -4.662 1.00 0.33 H new ATOM 0 HA CYS A 19 3.109 -2.297 -2.177 1.00 0.36 H new ATOM 0 HB2 CYS A 19 2.567 -1.582 -5.087 1.00 0.51 H new ATOM 0 HB3 CYS A 19 2.287 -0.536 -3.709 1.00 0.51 H new ATOM 0 HG CYS A 19 4.652 0.340 -5.013 1.00 0.57 H new ATOM 263 N LYS A 20 0.647 -2.542 -2.097 1.00 0.36 N ATOM 264 CA LYS A 20 -0.773 -2.797 -1.936 1.00 0.44 C ATOM 265 C LYS A 20 -1.506 -1.472 -2.041 1.00 0.37 C ATOM 266 O LYS A 20 -1.081 -0.486 -1.455 1.00 0.34 O ATOM 267 CB LYS A 20 -1.047 -3.446 -0.572 1.00 0.58 C ATOM 268 CG LYS A 20 -2.525 -3.649 -0.255 1.00 1.13 C ATOM 269 CD LYS A 20 -3.126 -4.799 -1.046 1.00 1.45 C ATOM 270 CE LYS A 20 -2.735 -6.148 -0.465 1.00 2.03 C ATOM 271 NZ LYS A 20 -3.301 -6.343 0.898 1.00 2.73 N ATOM 0 H LYS A 20 1.056 -1.986 -1.346 1.00 0.36 H new ATOM 0 HA LYS A 20 -1.119 -3.481 -2.711 1.00 0.44 H new ATOM 0 HB2 LYS A 20 -0.544 -4.413 -0.536 1.00 0.58 H new ATOM 0 HB3 LYS A 20 -0.603 -2.826 0.207 1.00 0.58 H new ATOM 0 HG2 LYS A 20 -2.644 -3.842 0.811 1.00 1.13 H new ATOM 0 HG3 LYS A 20 -3.072 -2.732 -0.476 1.00 1.13 H new ATOM 0 HD2 LYS A 20 -4.212 -4.707 -1.053 1.00 1.45 H new ATOM 0 HD3 LYS A 20 -2.794 -4.740 -2.083 1.00 1.45 H new ATOM 0 HE2 LYS A 20 -3.086 -6.943 -1.122 1.00 2.03 H new ATOM 0 HE3 LYS A 20 -1.649 -6.225 -0.423 1.00 2.03 H new ATOM 0 HZ1 LYS A 20 -3.330 -7.359 1.120 1.00 2.73 H new ATOM 0 HZ2 LYS A 20 -2.704 -5.853 1.595 1.00 2.73 H new ATOM 0 HZ3 LYS A 20 -4.265 -5.953 0.933 1.00 2.73 H new ATOM 285 N PRO A 21 -2.578 -1.394 -2.814 1.00 0.42 N ATOM 286 CA PRO A 21 -3.317 -0.150 -2.949 1.00 0.42 C ATOM 287 C PRO A 21 -4.335 0.066 -1.830 1.00 0.36 C ATOM 288 O PRO A 21 -5.156 -0.800 -1.535 1.00 0.36 O ATOM 289 CB PRO A 21 -4.001 -0.323 -4.282 1.00 0.53 C ATOM 290 CG PRO A 21 -4.266 -1.787 -4.384 1.00 0.57 C ATOM 291 CD PRO A 21 -3.146 -2.473 -3.643 1.00 0.53 C ATOM 0 HA PRO A 21 -2.671 0.726 -2.887 1.00 0.42 H new ATOM 0 HB2 PRO A 21 -4.926 0.251 -4.330 1.00 0.53 H new ATOM 0 HB3 PRO A 21 -3.369 0.023 -5.100 1.00 0.53 H new ATOM 0 HG2 PRO A 21 -5.232 -2.038 -3.947 1.00 0.57 H new ATOM 0 HG3 PRO A 21 -4.295 -2.105 -5.426 1.00 0.57 H new ATOM 0 HD2 PRO A 21 -3.513 -3.298 -3.033 1.00 0.53 H new ATOM 0 HD3 PRO A 21 -2.405 -2.887 -4.327 1.00 0.53 H new ATOM 299 N THR A 22 -4.310 1.254 -1.250 1.00 0.42 N ATOM 300 CA THR A 22 -5.111 1.558 -0.074 1.00 0.47 C ATOM 301 C THR A 22 -6.586 1.754 -0.420 1.00 0.38 C ATOM 302 O THR A 22 -7.402 2.107 0.439 1.00 0.42 O ATOM 303 CB THR A 22 -4.579 2.826 0.618 1.00 0.70 C ATOM 304 OG1 THR A 22 -4.454 3.880 -0.344 1.00 1.58 O ATOM 305 CG2 THR A 22 -3.227 2.565 1.260 1.00 1.11 C ATOM 0 H THR A 22 -3.738 2.032 -1.578 1.00 0.42 H new ATOM 0 HA THR A 22 -5.031 0.704 0.599 1.00 0.47 H new ATOM 0 HB THR A 22 -5.284 3.116 1.397 1.00 0.70 H new ATOM 0 HG1 THR A 22 -3.736 3.664 -0.975 1.00 1.58 H new ATOM 0 HG21 THR A 22 -2.872 3.475 1.743 1.00 1.11 H new ATOM 0 HG22 THR A 22 -3.324 1.774 2.004 1.00 1.11 H new ATOM 0 HG23 THR A 22 -2.514 2.258 0.495 1.00 1.11 H new ATOM 313 N PHE A 23 -6.951 1.485 -1.667 1.00 0.36 N ATOM 314 CA PHE A 23 -8.302 1.776 -2.099 1.00 0.43 C ATOM 315 C PHE A 23 -9.265 0.741 -1.550 1.00 0.34 C ATOM 316 O PHE A 23 -10.448 1.016 -1.386 1.00 0.43 O ATOM 317 CB PHE A 23 -8.418 1.917 -3.624 1.00 0.58 C ATOM 318 CG PHE A 23 -8.447 0.637 -4.410 1.00 0.59 C ATOM 319 CD1 PHE A 23 -9.631 -0.057 -4.598 1.00 0.73 C ATOM 320 CD2 PHE A 23 -7.294 0.151 -4.997 1.00 0.58 C ATOM 321 CE1 PHE A 23 -9.661 -1.212 -5.352 1.00 0.83 C ATOM 322 CE2 PHE A 23 -7.318 -1.005 -5.747 1.00 0.70 C ATOM 323 CZ PHE A 23 -8.502 -1.686 -5.924 1.00 0.81 C ATOM 0 H PHE A 23 -6.344 1.076 -2.378 1.00 0.36 H new ATOM 0 HA PHE A 23 -8.575 2.749 -1.690 1.00 0.43 H new ATOM 0 HB2 PHE A 23 -9.326 2.477 -3.848 1.00 0.58 H new ATOM 0 HB3 PHE A 23 -7.579 2.516 -3.977 1.00 0.58 H new ATOM 0 HD1 PHE A 23 -10.542 0.311 -4.149 1.00 0.73 H new ATOM 0 HD2 PHE A 23 -6.363 0.683 -4.866 1.00 0.58 H new ATOM 0 HE1 PHE A 23 -10.591 -1.743 -5.493 1.00 0.83 H new ATOM 0 HE2 PHE A 23 -6.409 -1.377 -6.196 1.00 0.70 H new ATOM 0 HZ PHE A 23 -8.521 -2.592 -6.512 1.00 0.81 H new ATOM 333 N TYR A 24 -8.747 -0.439 -1.221 1.00 0.32 N ATOM 334 CA TYR A 24 -9.551 -1.446 -0.538 1.00 0.47 C ATOM 335 C TYR A 24 -9.895 -0.959 0.848 1.00 0.45 C ATOM 336 O TYR A 24 -10.964 -1.235 1.379 1.00 0.65 O ATOM 337 CB TYR A 24 -8.803 -2.772 -0.421 1.00 0.90 C ATOM 338 CG TYR A 24 -8.427 -3.370 -1.747 1.00 0.58 C ATOM 339 CD1 TYR A 24 -9.368 -4.016 -2.532 1.00 1.31 C ATOM 340 CD2 TYR A 24 -7.128 -3.286 -2.209 1.00 0.70 C ATOM 341 CE1 TYR A 24 -9.019 -4.561 -3.750 1.00 2.25 C ATOM 342 CE2 TYR A 24 -6.767 -3.827 -3.420 1.00 1.56 C ATOM 343 CZ TYR A 24 -7.715 -4.465 -4.192 1.00 2.37 C ATOM 344 OH TYR A 24 -7.359 -5.002 -5.408 1.00 3.35 O ATOM 0 H TYR A 24 -7.785 -0.719 -1.414 1.00 0.32 H new ATOM 0 HA TYR A 24 -10.456 -1.607 -1.124 1.00 0.47 H new ATOM 0 HB2 TYR A 24 -7.899 -2.619 0.168 1.00 0.90 H new ATOM 0 HB3 TYR A 24 -9.423 -3.482 0.126 1.00 0.90 H new ATOM 0 HD1 TYR A 24 -10.388 -4.094 -2.186 1.00 1.31 H new ATOM 0 HD2 TYR A 24 -6.383 -2.786 -1.608 1.00 0.70 H new ATOM 0 HE1 TYR A 24 -9.762 -5.060 -4.354 1.00 2.25 H new ATOM 0 HE2 TYR A 24 -5.746 -3.753 -3.765 1.00 1.56 H new ATOM 0 HH TYR A 24 -6.405 -4.846 -5.568 1.00 3.35 H new ATOM 354 N GLN A 25 -8.987 -0.195 1.411 1.00 0.43 N ATOM 355 CA GLN A 25 -9.125 0.269 2.774 1.00 0.67 C ATOM 356 C GLN A 25 -10.107 1.429 2.839 1.00 0.70 C ATOM 357 O GLN A 25 -10.725 1.677 3.873 1.00 0.96 O ATOM 358 CB GLN A 25 -7.766 0.702 3.310 1.00 0.79 C ATOM 359 CG GLN A 25 -6.678 -0.341 3.100 1.00 0.91 C ATOM 360 CD GLN A 25 -5.316 0.131 3.570 1.00 1.32 C ATOM 361 OE1 GLN A 25 -4.292 -0.261 3.023 1.00 1.87 O ATOM 362 NE2 GLN A 25 -5.289 0.979 4.588 1.00 2.12 N ATOM 0 H GLN A 25 -8.138 0.121 0.942 1.00 0.43 H new ATOM 0 HA GLN A 25 -9.508 -0.545 3.389 1.00 0.67 H new ATOM 0 HB2 GLN A 25 -7.469 1.630 2.822 1.00 0.79 H new ATOM 0 HB3 GLN A 25 -7.854 0.916 4.375 1.00 0.79 H new ATOM 0 HG2 GLN A 25 -6.946 -1.252 3.634 1.00 0.91 H new ATOM 0 HG3 GLN A 25 -6.624 -0.596 2.042 1.00 0.91 H new ATOM 0 HE21 GLN A 25 -6.161 1.285 5.020 1.00 2.12 H new ATOM 0 HE22 GLN A 25 -4.396 1.326 4.939 1.00 2.12 H new ATOM 371 N LEU A 26 -10.252 2.141 1.727 1.00 0.59 N ATOM 372 CA LEU A 26 -11.216 3.235 1.663 1.00 0.83 C ATOM 373 C LEU A 26 -12.601 2.770 1.197 1.00 0.81 C ATOM 374 O LEU A 26 -13.594 3.451 1.444 1.00 1.07 O ATOM 375 CB LEU A 26 -10.695 4.384 0.787 1.00 1.04 C ATOM 376 CG LEU A 26 -10.207 4.021 -0.613 1.00 0.91 C ATOM 377 CD1 LEU A 26 -11.341 4.111 -1.618 1.00 1.57 C ATOM 378 CD2 LEU A 26 -9.059 4.927 -1.019 1.00 1.17 C ATOM 0 H LEU A 26 -9.723 1.985 0.869 1.00 0.59 H new ATOM 0 HA LEU A 26 -11.334 3.608 2.680 1.00 0.83 H new ATOM 0 HB2 LEU A 26 -11.491 5.122 0.688 1.00 1.04 H new ATOM 0 HB3 LEU A 26 -9.875 4.869 1.317 1.00 1.04 H new ATOM 0 HG LEU A 26 -9.850 2.991 -0.599 1.00 0.91 H new ATOM 0 HD11 LEU A 26 -10.971 3.848 -2.609 1.00 1.57 H new ATOM 0 HD12 LEU A 26 -12.135 3.421 -1.333 1.00 1.57 H new ATOM 0 HD13 LEU A 26 -11.732 5.128 -1.635 1.00 1.57 H new ATOM 0 HD21 LEU A 26 -8.720 4.658 -2.019 1.00 1.17 H new ATOM 0 HD22 LEU A 26 -9.395 5.964 -1.016 1.00 1.17 H new ATOM 0 HD23 LEU A 26 -8.236 4.810 -0.313 1.00 1.17 H new ATOM 390 N ILE A 27 -12.675 1.620 0.536 1.00 0.57 N ATOM 391 CA ILE A 27 -13.969 1.104 0.078 1.00 0.65 C ATOM 392 C ILE A 27 -14.553 0.100 1.066 1.00 0.74 C ATOM 393 O ILE A 27 -15.767 0.053 1.270 1.00 1.01 O ATOM 394 CB ILE A 27 -13.888 0.451 -1.318 1.00 0.69 C ATOM 395 CG1 ILE A 27 -12.870 -0.687 -1.334 1.00 0.97 C ATOM 396 CG2 ILE A 27 -13.556 1.490 -2.372 1.00 1.53 C ATOM 397 CD1 ILE A 27 -12.562 -1.211 -2.721 1.00 1.59 C ATOM 0 H ILE A 27 -11.873 1.033 0.306 1.00 0.57 H new ATOM 0 HA ILE A 27 -14.625 1.972 0.012 1.00 0.65 H new ATOM 0 HB ILE A 27 -14.864 0.026 -1.551 1.00 0.69 H new ATOM 0 HG12 ILE A 27 -11.945 -0.341 -0.873 1.00 0.97 H new ATOM 0 HG13 ILE A 27 -13.245 -1.506 -0.721 1.00 0.97 H new ATOM 0 HG21 ILE A 27 -13.503 1.012 -3.350 1.00 1.53 H new ATOM 0 HG22 ILE A 27 -14.331 2.256 -2.384 1.00 1.53 H new ATOM 0 HG23 ILE A 27 -12.595 1.949 -2.140 1.00 1.53 H new ATOM 0 HD11 ILE A 27 -11.832 -2.017 -2.652 1.00 1.59 H new ATOM 0 HD12 ILE A 27 -13.476 -1.588 -3.179 1.00 1.59 H new ATOM 0 HD13 ILE A 27 -12.156 -0.405 -3.333 1.00 1.59 H new ATOM 409 N THR A 28 -13.687 -0.700 1.682 1.00 0.76 N ATOM 410 CA THR A 28 -14.112 -1.686 2.665 1.00 1.06 C ATOM 411 C THR A 28 -13.367 -1.480 3.982 1.00 1.57 C ATOM 412 O THR A 28 -12.237 -1.985 4.116 1.00 2.06 O ATOM 413 CB THR A 28 -13.905 -3.134 2.152 1.00 1.31 C ATOM 414 OG1 THR A 28 -12.571 -3.299 1.656 1.00 2.14 O ATOM 415 CG2 THR A 28 -14.900 -3.475 1.051 1.00 1.54 C ATOM 416 OXT THR A 28 -13.908 -0.785 4.871 1.00 2.21 O ATOM 0 H THR A 28 -12.681 -0.682 1.515 1.00 0.76 H new ATOM 0 HA THR A 28 -15.179 -1.544 2.833 1.00 1.06 H new ATOM 0 HB THR A 28 -14.069 -3.810 2.991 1.00 1.31 H new ATOM 0 HG1 THR A 28 -12.013 -2.555 1.965 1.00 2.14 H new ATOM 0 HG21 THR A 28 -14.730 -4.497 0.711 1.00 1.54 H new ATOM 0 HG22 THR A 28 -15.915 -3.385 1.437 1.00 1.54 H new ATOM 0 HG23 THR A 28 -14.768 -2.788 0.215 1.00 1.54 H new