USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 175 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 8 CYS SG : rot 173:sc= 0.207 USER MOD Set 1.2: A 11 CYS SG : rot 150:sc= -2.54 USER MOD Set 1.3: A 24 HIS : no HE2:sc= -6.3 X(o=-11,f=-11!) USER MOD Set 1.4: A 28 HIS : no HE2:sc= -2.05 K(o=-11,f=-21!) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.0196 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0.00327 USER MOD Single : A 19 GLN : amide:sc= 0.422 K(o=0.42,f=-3.2!) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 83 N SER A 5 8.439 -9.064 1.404 1.00 0.00 N ATOM 84 CA SER A 5 7.653 -8.183 2.305 1.00 0.00 C ATOM 85 C SER A 5 7.110 -6.940 1.584 1.00 0.00 C ATOM 86 O SER A 5 7.676 -6.499 0.585 1.00 0.00 O ATOM 87 CB SER A 5 8.448 -7.687 3.518 1.00 0.00 C ATOM 88 OG SER A 5 8.473 -8.712 4.515 1.00 0.00 O ATOM 0 HA SER A 5 6.834 -8.819 2.641 1.00 0.00 H new ATOM 0 HB2 SER A 5 9.464 -7.428 3.221 1.00 0.00 H new ATOM 0 HB3 SER A 5 7.993 -6.782 3.921 1.00 0.00 H new ATOM 0 HG SER A 5 8.982 -8.400 5.292 1.00 0.00 H new ATOM 94 N TYR A 6 5.943 -6.508 2.044 1.00 0.00 N ATOM 95 CA TYR A 6 5.324 -5.235 1.620 1.00 0.00 C ATOM 96 C TYR A 6 5.132 -4.268 2.795 1.00 0.00 C ATOM 97 O TYR A 6 4.930 -4.676 3.940 1.00 0.00 O ATOM 98 CB TYR A 6 3.966 -5.483 0.961 1.00 0.00 C ATOM 99 CG TYR A 6 4.090 -6.065 -0.446 1.00 0.00 C ATOM 100 CD1 TYR A 6 4.188 -5.190 -1.518 1.00 0.00 C ATOM 101 CD2 TYR A 6 3.941 -7.428 -0.668 1.00 0.00 C ATOM 102 CE1 TYR A 6 4.135 -5.672 -2.816 1.00 0.00 C ATOM 103 CE2 TYR A 6 3.881 -7.914 -1.967 1.00 0.00 C ATOM 104 CZ TYR A 6 3.977 -7.034 -3.038 1.00 0.00 C ATOM 105 OH TYR A 6 3.868 -7.484 -4.314 1.00 0.00 O ATOM 0 H TYR A 6 5.387 -7.025 2.725 1.00 0.00 H new ATOM 0 HA TYR A 6 6.009 -4.782 0.903 1.00 0.00 H new ATOM 0 HB2 TYR A 6 3.385 -6.165 1.582 1.00 0.00 H new ATOM 0 HB3 TYR A 6 3.413 -4.545 0.914 1.00 0.00 H new ATOM 0 HD1 TYR A 6 4.306 -4.131 -1.341 1.00 0.00 H new ATOM 0 HD2 TYR A 6 3.872 -8.108 0.168 1.00 0.00 H new ATOM 0 HE1 TYR A 6 4.216 -4.992 -3.651 1.00 0.00 H new ATOM 0 HE2 TYR A 6 3.760 -8.972 -2.145 1.00 0.00 H new ATOM 0 HH TYR A 6 3.764 -8.458 -4.309 1.00 0.00 H new ATOM 115 N THR A 7 5.278 -2.993 2.463 1.00 0.00 N ATOM 116 CA THR A 7 5.132 -1.869 3.414 1.00 0.00 C ATOM 117 C THR A 7 4.245 -0.766 2.815 1.00 0.00 C ATOM 118 O THR A 7 4.302 -0.511 1.614 1.00 0.00 O ATOM 119 CB THR A 7 6.543 -1.381 3.796 1.00 0.00 C ATOM 120 OG1 THR A 7 7.217 -2.462 4.444 1.00 0.00 O ATOM 121 CG2 THR A 7 6.575 -0.165 4.727 1.00 0.00 C ATOM 0 H THR A 7 5.505 -2.692 1.515 1.00 0.00 H new ATOM 0 HA THR A 7 4.625 -2.188 4.325 1.00 0.00 H new ATOM 0 HB THR A 7 7.024 -1.063 2.871 1.00 0.00 H new ATOM 0 HG1 THR A 7 8.121 -2.179 4.697 1.00 0.00 H new ATOM 0 HG21 THR A 7 7.610 0.104 4.939 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.073 0.675 4.246 1.00 0.00 H new ATOM 0 HG23 THR A 7 6.065 -0.407 5.659 1.00 0.00 H new ATOM 129 N CYS A 8 3.481 -0.081 3.670 1.00 0.00 N ATOM 130 CA CYS A 8 2.655 1.028 3.220 1.00 0.00 C ATOM 131 C CYS A 8 3.518 2.291 3.194 1.00 0.00 C ATOM 132 O CYS A 8 4.230 2.579 4.156 1.00 0.00 O ATOM 133 CB CYS A 8 1.415 1.202 4.099 1.00 0.00 C ATOM 134 SG CYS A 8 0.482 2.688 3.577 1.00 0.00 S ATOM 0 H CYS A 8 3.421 -0.277 4.669 1.00 0.00 H new ATOM 0 HA CYS A 8 2.283 0.823 2.216 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.780 0.319 4.025 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.710 1.296 5.144 1.00 0.00 H new ATOM 0 HG CYS A 8 -0.638 2.750 4.233 1.00 0.00 H new ATOM 139 N SER A 9 3.480 2.988 2.066 1.00 0.00 N ATOM 140 CA SER A 9 4.182 4.277 1.870 1.00 0.00 C ATOM 141 C SER A 9 3.450 5.507 2.447 1.00 0.00 C ATOM 142 O SER A 9 3.760 6.650 2.115 1.00 0.00 O ATOM 143 CB SER A 9 4.464 4.470 0.377 1.00 0.00 C ATOM 144 OG SER A 9 3.260 4.278 -0.379 1.00 0.00 O ATOM 0 H SER A 9 2.959 2.682 1.244 1.00 0.00 H new ATOM 0 HA SER A 9 5.110 4.213 2.439 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.859 5.470 0.200 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.226 3.763 0.048 1.00 0.00 H new ATOM 0 HG SER A 9 3.449 4.405 -1.332 1.00 0.00 H new ATOM 150 N PHE A 10 2.523 5.238 3.366 1.00 0.00 N ATOM 151 CA PHE A 10 1.719 6.265 4.058 1.00 0.00 C ATOM 152 C PHE A 10 1.859 6.227 5.592 1.00 0.00 C ATOM 153 O PHE A 10 2.107 7.258 6.212 1.00 0.00 O ATOM 154 CB PHE A 10 0.251 6.083 3.661 1.00 0.00 C ATOM 155 CG PHE A 10 -0.387 7.368 3.144 1.00 0.00 C ATOM 156 CD1 PHE A 10 -0.260 7.704 1.801 1.00 0.00 C ATOM 157 CD2 PHE A 10 -1.179 8.139 3.985 1.00 0.00 C ATOM 158 CE1 PHE A 10 -0.943 8.801 1.293 1.00 0.00 C ATOM 159 CE2 PHE A 10 -1.867 9.234 3.474 1.00 0.00 C ATOM 160 CZ PHE A 10 -1.751 9.562 2.128 1.00 0.00 C ATOM 0 H PHE A 10 2.300 4.287 3.661 1.00 0.00 H new ATOM 0 HA PHE A 10 2.094 7.240 3.747 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.180 5.313 2.892 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -0.312 5.725 4.523 1.00 0.00 H new ATOM 0 HD1 PHE A 10 0.370 7.112 1.153 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -1.260 7.889 5.032 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -0.846 9.062 0.250 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -2.492 9.830 4.123 1.00 0.00 H new ATOM 0 HZ PHE A 10 -2.290 10.410 1.731 1.00 0.00 H new ATOM 170 N CYS A 11 1.707 5.037 6.179 1.00 0.00 N ATOM 171 CA CYS A 11 1.755 4.863 7.619 1.00 0.00 C ATOM 172 C CYS A 11 2.948 3.967 7.955 1.00 0.00 C ATOM 173 O CYS A 11 3.182 3.649 9.120 1.00 0.00 O ATOM 174 CB CYS A 11 0.443 4.293 8.166 1.00 0.00 C ATOM 175 SG CYS A 11 0.300 2.522 7.732 1.00 0.00 S ATOM 0 H CYS A 11 1.548 4.172 5.663 1.00 0.00 H new ATOM 0 HA CYS A 11 1.882 5.833 8.100 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.408 4.414 9.249 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.402 4.846 7.756 1.00 0.00 H new ATOM 0 HG CYS A 11 -0.387 1.905 8.647 1.00 0.00 H new ATOM 180 N LYS A 12 3.768 3.593 6.967 1.00 0.00 N ATOM 181 CA LYS A 12 4.918 2.662 7.070 1.00 0.00 C ATOM 182 C LYS A 12 4.693 1.295 7.761 1.00 0.00 C ATOM 183 O LYS A 12 5.614 0.666 8.283 1.00 0.00 O ATOM 184 CB LYS A 12 6.167 3.412 7.561 1.00 0.00 C ATOM 185 CG LYS A 12 7.362 3.173 6.626 1.00 0.00 C ATOM 186 CD LYS A 12 7.140 3.762 5.224 1.00 0.00 C ATOM 187 CE LYS A 12 8.145 3.241 4.189 1.00 0.00 C ATOM 188 NZ LYS A 12 9.503 3.768 4.383 1.00 0.00 N ATOM 0 H LYS A 12 3.648 3.946 6.018 1.00 0.00 H new ATOM 0 HA LYS A 12 5.077 2.320 6.047 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.954 4.480 7.618 1.00 0.00 H new ATOM 0 HB3 LYS A 12 6.419 3.083 8.569 1.00 0.00 H new ATOM 0 HG2 LYS A 12 8.256 3.615 7.065 1.00 0.00 H new ATOM 0 HG3 LYS A 12 7.545 2.102 6.542 1.00 0.00 H new ATOM 0 HD2 LYS A 12 6.129 3.525 4.892 1.00 0.00 H new ATOM 0 HD3 LYS A 12 7.211 4.848 5.277 1.00 0.00 H new ATOM 0 HE2 LYS A 12 8.175 2.152 4.237 1.00 0.00 H new ATOM 0 HE3 LYS A 12 7.799 3.507 3.190 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 10.134 3.379 3.653 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 9.487 4.805 4.310 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 9.851 3.493 5.324 1.00 0.00 H new ATOM 202 N ARG A 13 3.477 0.783 7.591 1.00 0.00 N ATOM 203 CA ARG A 13 3.047 -0.563 8.030 1.00 0.00 C ATOM 204 C ARG A 13 3.767 -1.700 7.286 1.00 0.00 C ATOM 205 O ARG A 13 4.078 -1.565 6.109 1.00 0.00 O ATOM 206 CB ARG A 13 1.552 -0.680 7.758 1.00 0.00 C ATOM 207 CG ARG A 13 0.704 -0.705 9.027 1.00 0.00 C ATOM 208 CD ARG A 13 0.638 -2.102 9.641 1.00 0.00 C ATOM 209 NE ARG A 13 -0.344 -2.048 10.734 1.00 0.00 N ATOM 210 CZ ARG A 13 -0.837 -3.081 11.420 1.00 0.00 C ATOM 211 NH1 ARG A 13 -0.520 -4.339 11.146 1.00 0.00 N ATOM 212 NH2 ARG A 13 -1.721 -2.855 12.378 1.00 0.00 N ATOM 0 H ARG A 13 2.731 1.303 7.129 1.00 0.00 H new ATOM 0 HA ARG A 13 3.292 -0.666 9.087 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.237 0.158 7.136 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.364 -1.589 7.187 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.119 -0.008 9.755 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.305 -0.362 8.796 1.00 0.00 H new ATOM 0 HD2 ARG A 13 0.342 -2.838 8.893 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.616 -2.404 10.016 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.685 -1.123 10.996 1.00 0.00 H new ATOM 0 HH11 ARG A 13 0.125 -4.548 10.384 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -0.921 -5.098 11.697 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -2.017 -1.901 12.584 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -2.106 -3.635 12.911 1.00 0.00 H new ATOM 226 N GLU A 14 3.837 -2.858 7.935 1.00 0.00 N ATOM 227 CA GLU A 14 4.535 -4.046 7.392 1.00 0.00 C ATOM 228 C GLU A 14 3.617 -5.277 7.270 1.00 0.00 C ATOM 229 O GLU A 14 2.858 -5.582 8.187 1.00 0.00 O ATOM 230 CB GLU A 14 5.806 -4.337 8.210 1.00 0.00 C ATOM 231 CG GLU A 14 5.579 -4.574 9.715 1.00 0.00 C ATOM 232 CD GLU A 14 5.489 -6.047 10.146 1.00 0.00 C ATOM 233 OE1 GLU A 14 5.159 -6.910 9.302 1.00 0.00 O ATOM 234 OE2 GLU A 14 5.774 -6.282 11.340 1.00 0.00 O ATOM 0 H GLU A 14 3.416 -3.012 8.851 1.00 0.00 H new ATOM 0 HA GLU A 14 4.836 -3.814 6.370 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.295 -5.216 7.790 1.00 0.00 H new ATOM 0 HB3 GLU A 14 6.495 -3.501 8.090 1.00 0.00 H new ATOM 0 HG2 GLU A 14 6.392 -4.101 10.266 1.00 0.00 H new ATOM 0 HG3 GLU A 14 4.658 -4.070 10.010 1.00 0.00 H new ATOM 241 N PHE A 15 3.700 -5.901 6.098 1.00 0.00 N ATOM 242 CA PHE A 15 2.924 -7.107 5.709 1.00 0.00 C ATOM 243 C PHE A 15 3.404 -7.786 4.415 1.00 0.00 C ATOM 244 O PHE A 15 3.227 -7.294 3.307 1.00 0.00 O ATOM 245 CB PHE A 15 1.411 -6.836 5.599 1.00 0.00 C ATOM 246 CG PHE A 15 1.008 -5.441 5.100 1.00 0.00 C ATOM 247 CD1 PHE A 15 1.647 -4.838 4.020 1.00 0.00 C ATOM 248 CD2 PHE A 15 0.321 -4.644 6.005 1.00 0.00 C ATOM 249 CE1 PHE A 15 1.711 -3.457 3.915 1.00 0.00 C ATOM 250 CE2 PHE A 15 0.357 -3.263 5.887 1.00 0.00 C ATOM 251 CZ PHE A 15 1.080 -2.667 4.861 1.00 0.00 C ATOM 0 H PHE A 15 4.326 -5.582 5.359 1.00 0.00 H new ATOM 0 HA PHE A 15 3.110 -7.797 6.532 1.00 0.00 H new ATOM 0 HB2 PHE A 15 0.978 -7.578 4.929 1.00 0.00 H new ATOM 0 HB3 PHE A 15 0.963 -6.992 6.580 1.00 0.00 H new ATOM 0 HD1 PHE A 15 2.098 -5.453 3.255 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -0.244 -5.101 6.804 1.00 0.00 H new ATOM 0 HE1 PHE A 15 2.251 -2.999 3.099 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -0.179 -2.648 6.595 1.00 0.00 H new ATOM 0 HZ PHE A 15 1.150 -1.591 4.802 1.00 0.00 H new ATOM 261 N ARG A 16 4.111 -8.894 4.574 1.00 0.00 N ATOM 262 CA ARG A 16 4.426 -9.792 3.432 1.00 0.00 C ATOM 263 C ARG A 16 3.197 -10.400 2.718 1.00 0.00 C ATOM 264 O ARG A 16 3.226 -10.619 1.511 1.00 0.00 O ATOM 265 CB ARG A 16 5.431 -10.879 3.843 1.00 0.00 C ATOM 266 CG ARG A 16 5.051 -11.629 5.123 1.00 0.00 C ATOM 267 CD ARG A 16 6.151 -12.610 5.520 1.00 0.00 C ATOM 268 NE ARG A 16 5.915 -13.042 6.908 1.00 0.00 N ATOM 269 CZ ARG A 16 6.641 -13.915 7.607 1.00 0.00 C ATOM 270 NH1 ARG A 16 7.636 -14.608 7.070 1.00 0.00 N ATOM 271 NH2 ARG A 16 6.335 -14.151 8.873 1.00 0.00 N ATOM 0 H ARG A 16 4.484 -9.207 5.470 1.00 0.00 H new ATOM 0 HA ARG A 16 4.885 -9.145 2.685 1.00 0.00 H new ATOM 0 HB2 ARG A 16 5.527 -11.597 3.029 1.00 0.00 H new ATOM 0 HB3 ARG A 16 6.410 -10.420 3.980 1.00 0.00 H new ATOM 0 HG2 ARG A 16 4.883 -10.917 5.931 1.00 0.00 H new ATOM 0 HG3 ARG A 16 4.115 -12.166 4.971 1.00 0.00 H new ATOM 0 HD2 ARG A 16 6.151 -13.470 4.851 1.00 0.00 H new ATOM 0 HD3 ARG A 16 7.129 -12.138 5.432 1.00 0.00 H new ATOM 0 HE ARG A 16 5.112 -12.630 7.384 1.00 0.00 H new ATOM 0 HH11 ARG A 16 7.871 -14.483 6.085 1.00 0.00 H new ATOM 0 HH12 ARG A 16 8.166 -15.266 7.642 1.00 0.00 H new ATOM 0 HH21 ARG A 16 5.549 -13.667 9.307 1.00 0.00 H new ATOM 0 HH22 ARG A 16 6.885 -14.817 9.415 1.00 0.00 H new ATOM 285 N SER A 17 2.096 -10.538 3.457 1.00 0.00 N ATOM 286 CA SER A 17 0.842 -11.159 2.975 1.00 0.00 C ATOM 287 C SER A 17 -0.119 -10.174 2.291 1.00 0.00 C ATOM 288 O SER A 17 -0.611 -9.212 2.884 1.00 0.00 O ATOM 289 CB SER A 17 0.139 -11.879 4.134 1.00 0.00 C ATOM 290 OG SER A 17 -0.019 -11.001 5.257 1.00 0.00 O ATOM 0 H SER A 17 2.040 -10.219 4.424 1.00 0.00 H new ATOM 0 HA SER A 17 1.128 -11.875 2.205 1.00 0.00 H new ATOM 0 HB2 SER A 17 -0.837 -12.238 3.807 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.718 -12.754 4.429 1.00 0.00 H new ATOM 0 HG SER A 17 -0.471 -11.478 5.984 1.00 0.00 H new ATOM 296 N ALA A 18 -0.525 -10.574 1.086 1.00 0.00 N ATOM 297 CA ALA A 18 -1.453 -9.812 0.218 1.00 0.00 C ATOM 298 C ALA A 18 -2.783 -9.415 0.883 1.00 0.00 C ATOM 299 O ALA A 18 -3.203 -8.262 0.775 1.00 0.00 O ATOM 300 CB ALA A 18 -1.728 -10.620 -1.055 1.00 0.00 C ATOM 0 H ALA A 18 -0.218 -11.452 0.668 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.952 -8.871 -0.007 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -2.411 -10.065 -1.698 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -0.791 -10.795 -1.585 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.178 -11.576 -0.789 1.00 0.00 H new ATOM 306 N GLN A 19 -3.333 -10.328 1.687 1.00 0.00 N ATOM 307 CA GLN A 19 -4.551 -10.116 2.501 1.00 0.00 C ATOM 308 C GLN A 19 -4.472 -8.849 3.370 1.00 0.00 C ATOM 309 O GLN A 19 -5.281 -7.934 3.207 1.00 0.00 O ATOM 310 CB GLN A 19 -4.795 -11.330 3.410 1.00 0.00 C ATOM 311 CG GLN A 19 -5.361 -12.571 2.702 1.00 0.00 C ATOM 312 CD GLN A 19 -4.450 -13.204 1.640 1.00 0.00 C ATOM 313 OE1 GLN A 19 -3.227 -13.127 1.657 1.00 0.00 O ATOM 314 NE2 GLN A 19 -5.068 -13.813 0.655 1.00 0.00 N ATOM 0 H GLN A 19 -2.940 -11.262 1.799 1.00 0.00 H new ATOM 0 HA GLN A 19 -5.377 -9.989 1.801 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -3.854 -11.601 3.888 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -5.483 -11.038 4.203 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -5.588 -13.325 3.456 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -6.305 -12.298 2.229 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -6.086 -13.872 0.650 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -4.530 -14.228 -0.106 1.00 0.00 H new ATOM 323 N ALA A 20 -3.340 -8.715 4.062 1.00 0.00 N ATOM 324 CA ALA A 20 -3.060 -7.582 4.961 1.00 0.00 C ATOM 325 C ALA A 20 -2.603 -6.301 4.238 1.00 0.00 C ATOM 326 O ALA A 20 -2.642 -5.227 4.830 1.00 0.00 O ATOM 327 CB ALA A 20 -2.034 -8.021 6.008 1.00 0.00 C ATOM 0 H ALA A 20 -2.580 -9.394 4.017 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.001 -7.310 5.440 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -1.820 -7.189 6.679 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.435 -8.856 6.582 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -1.115 -8.331 5.510 1.00 0.00 H new ATOM 333 N LEU A 21 -2.222 -6.423 2.967 1.00 0.00 N ATOM 334 CA LEU A 21 -1.774 -5.302 2.117 1.00 0.00 C ATOM 335 C LEU A 21 -2.975 -4.606 1.440 1.00 0.00 C ATOM 336 O LEU A 21 -3.250 -3.437 1.718 1.00 0.00 O ATOM 337 CB LEU A 21 -0.825 -5.849 1.041 1.00 0.00 C ATOM 338 CG LEU A 21 0.256 -4.916 0.461 1.00 0.00 C ATOM 339 CD1 LEU A 21 0.651 -5.474 -0.906 1.00 0.00 C ATOM 340 CD2 LEU A 21 -0.102 -3.430 0.348 1.00 0.00 C ATOM 0 H LEU A 21 -2.213 -7.320 2.482 1.00 0.00 H new ATOM 0 HA LEU A 21 -1.263 -4.568 2.739 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.320 -6.720 1.458 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -1.436 -6.202 0.211 1.00 0.00 H new ATOM 0 HG LEU A 21 1.076 -4.915 1.179 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.417 -4.839 -1.351 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.041 -6.485 -0.787 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.224 -5.497 -1.556 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.742 -2.884 -0.074 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.971 -3.313 -0.300 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.332 -3.035 1.337 1.00 0.00 H new ATOM 352 N GLY A 22 -3.722 -5.366 0.622 1.00 0.00 N ATOM 353 CA GLY A 22 -4.870 -4.852 -0.161 1.00 0.00 C ATOM 354 C GLY A 22 -5.928 -4.172 0.723 1.00 0.00 C ATOM 355 O GLY A 22 -6.198 -2.980 0.581 1.00 0.00 O ATOM 0 H GLY A 22 -3.549 -6.361 0.481 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.510 -4.140 -0.904 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.331 -5.675 -0.706 1.00 0.00 H new ATOM 359 N GLY A 23 -6.323 -4.912 1.769 1.00 0.00 N ATOM 360 CA GLY A 23 -7.235 -4.405 2.818 1.00 0.00 C ATOM 361 C GLY A 23 -6.698 -3.162 3.551 1.00 0.00 C ATOM 362 O GLY A 23 -7.475 -2.278 3.915 1.00 0.00 O ATOM 0 H GLY A 23 -6.024 -5.876 1.916 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -8.197 -4.163 2.366 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -7.415 -5.197 3.546 1.00 0.00 H new ATOM 366 N HIS A 24 -5.372 -3.049 3.657 1.00 0.00 N ATOM 367 CA HIS A 24 -4.755 -1.990 4.437 1.00 0.00 C ATOM 368 C HIS A 24 -4.879 -0.661 3.687 1.00 0.00 C ATOM 369 O HIS A 24 -5.018 0.393 4.306 1.00 0.00 O ATOM 370 CB HIS A 24 -3.308 -2.344 4.784 1.00 0.00 C ATOM 371 CG HIS A 24 -2.495 -1.177 5.290 1.00 0.00 C ATOM 372 ND1 HIS A 24 -2.791 -0.509 6.465 1.00 0.00 N ATOM 373 CD2 HIS A 24 -1.392 -0.567 4.767 1.00 0.00 C ATOM 374 CE1 HIS A 24 -1.901 0.457 6.633 1.00 0.00 C ATOM 375 NE2 HIS A 24 -1.036 0.421 5.580 1.00 0.00 N ATOM 0 H HIS A 24 -4.710 -3.682 3.209 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.278 -1.880 5.387 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -3.308 -3.129 5.541 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -2.823 -2.755 3.899 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -3.564 -0.724 7.095 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -0.894 -0.841 3.849 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -1.866 1.152 7.459 1.00 0.00 H new ATOM 383 N MET A 25 -4.661 -0.721 2.374 1.00 0.00 N ATOM 384 CA MET A 25 -4.857 0.435 1.481 1.00 0.00 C ATOM 385 C MET A 25 -6.301 0.963 1.495 1.00 0.00 C ATOM 386 O MET A 25 -6.501 2.172 1.553 1.00 0.00 O ATOM 387 CB MET A 25 -4.421 0.093 0.054 1.00 0.00 C ATOM 388 CG MET A 25 -3.387 1.114 -0.431 1.00 0.00 C ATOM 389 SD MET A 25 -4.013 2.835 -0.481 1.00 0.00 S ATOM 390 CE MET A 25 -2.506 3.716 -0.130 1.00 0.00 C ATOM 0 H MET A 25 -4.345 -1.564 1.895 1.00 0.00 H new ATOM 0 HA MET A 25 -4.227 1.238 1.864 1.00 0.00 H new ATOM 0 HB2 MET A 25 -3.996 -0.910 0.024 1.00 0.00 H new ATOM 0 HB3 MET A 25 -5.285 0.093 -0.610 1.00 0.00 H new ATOM 0 HG2 MET A 25 -2.516 1.073 0.223 1.00 0.00 H new ATOM 0 HG3 MET A 25 -3.051 0.831 -1.428 1.00 0.00 H new ATOM 0 HE1 MET A 25 -2.705 4.788 -0.122 1.00 0.00 H new ATOM 0 HE2 MET A 25 -2.124 3.410 0.844 1.00 0.00 H new ATOM 0 HE3 MET A 25 -1.765 3.490 -0.897 1.00 0.00 H new ATOM 400 N ASN A 26 -7.258 0.047 1.637 1.00 0.00 N ATOM 401 CA ASN A 26 -8.691 0.376 1.803 1.00 0.00 C ATOM 402 C ASN A 26 -8.974 1.278 3.025 1.00 0.00 C ATOM 403 O ASN A 26 -9.822 2.161 2.944 1.00 0.00 O ATOM 404 CB ASN A 26 -9.495 -0.931 1.863 1.00 0.00 C ATOM 405 CG ASN A 26 -11.012 -0.726 1.886 1.00 0.00 C ATOM 406 OD1 ASN A 26 -11.680 -0.610 0.869 1.00 0.00 O ATOM 407 ND2 ASN A 26 -11.598 -0.744 3.063 1.00 0.00 N ATOM 0 H ASN A 26 -7.069 -0.955 1.641 1.00 0.00 H new ATOM 0 HA ASN A 26 -9.005 0.964 0.941 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -9.234 -1.546 1.002 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -9.200 -1.487 2.753 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -12.612 -0.661 3.129 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -11.038 -0.841 3.910 1.00 0.00 H new ATOM 414 N VAL A 27 -8.252 1.070 4.131 1.00 0.00 N ATOM 415 CA VAL A 27 -8.378 1.952 5.315 1.00 0.00 C ATOM 416 C VAL A 27 -7.852 3.387 5.071 1.00 0.00 C ATOM 417 O VAL A 27 -8.285 4.328 5.731 1.00 0.00 O ATOM 418 CB VAL A 27 -7.837 1.282 6.598 1.00 0.00 C ATOM 419 CG1 VAL A 27 -6.325 1.401 6.827 1.00 0.00 C ATOM 420 CG2 VAL A 27 -8.614 1.773 7.823 1.00 0.00 C ATOM 0 H VAL A 27 -7.580 0.311 4.239 1.00 0.00 H new ATOM 0 HA VAL A 27 -9.445 2.092 5.489 1.00 0.00 H new ATOM 0 HB VAL A 27 -8.002 0.215 6.446 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -6.057 0.896 7.755 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -5.794 0.939 5.995 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -6.049 2.453 6.894 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -8.222 1.292 8.719 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -8.505 2.854 7.914 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -9.669 1.523 7.709 1.00 0.00 H new ATOM 430 N HIS A 28 -6.921 3.537 4.124 1.00 0.00 N ATOM 431 CA HIS A 28 -6.377 4.821 3.717 1.00 0.00 C ATOM 432 C HIS A 28 -7.328 5.487 2.720 1.00 0.00 C ATOM 433 O HIS A 28 -6.940 5.775 1.587 1.00 0.00 O ATOM 434 CB HIS A 28 -4.957 4.661 3.170 1.00 0.00 C ATOM 435 CG HIS A 28 -3.969 4.124 4.177 1.00 0.00 C ATOM 436 ND1 HIS A 28 -3.502 4.874 5.243 1.00 0.00 N ATOM 437 CD2 HIS A 28 -3.364 2.907 4.270 1.00 0.00 C ATOM 438 CE1 HIS A 28 -2.654 4.130 5.937 1.00 0.00 C ATOM 439 NE2 HIS A 28 -2.570 2.911 5.333 1.00 0.00 N ATOM 0 H HIS A 28 -6.522 2.750 3.613 1.00 0.00 H new ATOM 0 HA HIS A 28 -6.296 5.478 4.583 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -4.983 3.992 2.310 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -4.605 5.628 2.811 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -3.766 5.836 5.457 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -3.507 2.078 3.592 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -2.122 4.436 6.826 1.00 0.00 H new