USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=10 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 176:sc= -0.106 USER MOD Set 1.2: A 11 CYS SG : rot 150:sc= -4! USER MOD Set 1.3: A 24 HIS : no HE2:sc= -6.32 X(o=-13,f=-13!) USER MOD Set 1.4: A 28 HIS : no HE2:sc= -2.09 K(o=-13,f=-22!) 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= 0.00641 USER MOD Single : A 12 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0136) USER MOD Single : A 17 SER OG : rot 45:sc= 0.0499 USER MOD Single : A 19 GLN : amide:sc= -0.117 K(o=-0.12,f=-0.84) 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 8.735 -8.938 1.578 1.00 0.00 N ATOM 84 CA SER A 5 7.669 -8.269 2.369 1.00 0.00 C ATOM 85 C SER A 5 7.205 -6.930 1.762 1.00 0.00 C ATOM 86 O SER A 5 7.876 -6.354 0.908 1.00 0.00 O ATOM 87 CB SER A 5 8.034 -8.082 3.851 1.00 0.00 C ATOM 88 OG SER A 5 9.010 -7.056 4.043 1.00 0.00 O ATOM 0 HA SER A 5 6.830 -8.963 2.320 1.00 0.00 H new ATOM 0 HB2 SER A 5 7.135 -7.836 4.416 1.00 0.00 H new ATOM 0 HB3 SER A 5 8.414 -9.022 4.251 1.00 0.00 H new ATOM 0 HG SER A 5 9.211 -6.970 4.998 1.00 0.00 H new ATOM 94 N TYR A 6 5.979 -6.553 2.104 1.00 0.00 N ATOM 95 CA TYR A 6 5.398 -5.261 1.683 1.00 0.00 C ATOM 96 C TYR A 6 5.191 -4.293 2.850 1.00 0.00 C ATOM 97 O TYR A 6 4.977 -4.684 3.997 1.00 0.00 O ATOM 98 CB TYR A 6 4.066 -5.465 0.961 1.00 0.00 C ATOM 99 CG TYR A 6 4.241 -6.064 -0.431 1.00 0.00 C ATOM 100 CD1 TYR A 6 4.514 -5.213 -1.495 1.00 0.00 C ATOM 101 CD2 TYR A 6 3.911 -7.391 -0.665 1.00 0.00 C ATOM 102 CE1 TYR A 6 4.435 -5.681 -2.795 1.00 0.00 C ATOM 103 CE2 TYR A 6 3.830 -7.865 -1.967 1.00 0.00 C ATOM 104 CZ TYR A 6 4.084 -7.005 -3.032 1.00 0.00 C ATOM 105 OH TYR A 6 3.920 -7.429 -4.310 1.00 0.00 O ATOM 0 H TYR A 6 5.355 -7.121 2.676 1.00 0.00 H new ATOM 0 HA TYR A 6 6.124 -4.817 1.002 1.00 0.00 H new ATOM 0 HB2 TYR A 6 3.430 -6.119 1.557 1.00 0.00 H new ATOM 0 HB3 TYR A 6 3.551 -4.508 0.879 1.00 0.00 H new ATOM 0 HD1 TYR A 6 4.788 -4.185 -1.307 1.00 0.00 H new ATOM 0 HD2 TYR A 6 3.717 -8.054 0.165 1.00 0.00 H new ATOM 0 HE1 TYR A 6 4.645 -5.020 -3.623 1.00 0.00 H new ATOM 0 HE2 TYR A 6 3.571 -8.897 -2.153 1.00 0.00 H new ATOM 0 HH TYR A 6 3.677 -8.378 -4.311 1.00 0.00 H new ATOM 115 N THR A 7 5.250 -3.024 2.476 1.00 0.00 N ATOM 116 CA THR A 7 5.112 -1.871 3.391 1.00 0.00 C ATOM 117 C THR A 7 4.144 -0.845 2.783 1.00 0.00 C ATOM 118 O THR A 7 3.977 -0.791 1.568 1.00 0.00 O ATOM 119 CB THR A 7 6.520 -1.304 3.664 1.00 0.00 C ATOM 120 OG1 THR A 7 7.264 -2.310 4.351 1.00 0.00 O ATOM 121 CG2 THR A 7 6.558 -0.020 4.499 1.00 0.00 C ATOM 0 H THR A 7 5.399 -2.747 1.506 1.00 0.00 H new ATOM 0 HA THR A 7 4.682 -2.163 4.349 1.00 0.00 H new ATOM 0 HB THR A 7 6.939 -1.036 2.694 1.00 0.00 H new ATOM 0 HG1 THR A 7 8.167 -1.979 4.538 1.00 0.00 H new ATOM 0 HG21 THR A 7 7.592 0.296 4.634 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.003 0.765 3.985 1.00 0.00 H new ATOM 0 HG23 THR A 7 6.105 -0.206 5.473 1.00 0.00 H new ATOM 129 N CYS A 8 3.473 -0.080 3.644 1.00 0.00 N ATOM 130 CA CYS A 8 2.645 1.025 3.192 1.00 0.00 C ATOM 131 C CYS A 8 3.506 2.290 3.167 1.00 0.00 C ATOM 132 O CYS A 8 4.201 2.593 4.136 1.00 0.00 O ATOM 133 CB CYS A 8 1.404 1.197 4.070 1.00 0.00 C ATOM 134 SG CYS A 8 0.451 2.665 3.528 1.00 0.00 S ATOM 0 H CYS A 8 3.490 -0.209 4.656 1.00 0.00 H new ATOM 0 HA CYS A 8 2.274 0.819 2.188 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.780 0.306 4.010 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.699 1.310 5.113 1.00 0.00 H new ATOM 0 HG CYS A 8 -0.648 2.748 4.217 1.00 0.00 H new ATOM 139 N SER A 9 3.462 3.002 2.046 1.00 0.00 N ATOM 140 CA SER A 9 4.179 4.289 1.872 1.00 0.00 C ATOM 141 C SER A 9 3.413 5.520 2.403 1.00 0.00 C ATOM 142 O SER A 9 3.651 6.655 1.997 1.00 0.00 O ATOM 143 CB SER A 9 4.544 4.479 0.393 1.00 0.00 C ATOM 144 OG SER A 9 3.373 4.333 -0.420 1.00 0.00 O ATOM 0 H SER A 9 2.932 2.715 1.224 1.00 0.00 H new ATOM 0 HA SER A 9 5.080 4.224 2.482 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.982 5.465 0.241 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.296 3.747 0.098 1.00 0.00 H new ATOM 0 HG SER A 9 3.612 4.457 -1.362 1.00 0.00 H new ATOM 150 N PHE A 10 2.507 5.252 3.340 1.00 0.00 N ATOM 151 CA PHE A 10 1.677 6.273 4.011 1.00 0.00 C ATOM 152 C PHE A 10 1.812 6.247 5.545 1.00 0.00 C ATOM 153 O PHE A 10 1.995 7.292 6.160 1.00 0.00 O ATOM 154 CB PHE A 10 0.216 6.057 3.605 1.00 0.00 C ATOM 155 CG PHE A 10 -0.434 7.318 3.038 1.00 0.00 C ATOM 156 CD1 PHE A 10 -0.276 7.627 1.693 1.00 0.00 C ATOM 157 CD2 PHE A 10 -1.262 8.090 3.839 1.00 0.00 C ATOM 158 CE1 PHE A 10 -0.968 8.699 1.143 1.00 0.00 C ATOM 159 CE2 PHE A 10 -1.958 9.161 3.287 1.00 0.00 C ATOM 160 CZ PHE A 10 -1.812 9.464 1.939 1.00 0.00 C ATOM 0 H PHE A 10 2.319 4.304 3.667 1.00 0.00 H new ATOM 0 HA PHE A 10 2.029 7.254 3.691 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.164 5.261 2.862 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -0.351 5.720 4.473 1.00 0.00 H new ATOM 0 HD1 PHE A 10 0.384 7.035 1.076 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -1.366 7.860 4.889 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -0.850 8.938 0.096 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -2.612 9.757 3.907 1.00 0.00 H new ATOM 0 HZ PHE A 10 -2.354 10.294 1.510 1.00 0.00 H new ATOM 170 N CYS A 11 1.706 5.052 6.132 1.00 0.00 N ATOM 171 CA CYS A 11 1.758 4.894 7.575 1.00 0.00 C ATOM 172 C CYS A 11 2.947 3.994 7.916 1.00 0.00 C ATOM 173 O CYS A 11 3.177 3.680 9.083 1.00 0.00 O ATOM 174 CB CYS A 11 0.444 4.338 8.131 1.00 0.00 C ATOM 175 SG CYS A 11 0.277 2.570 7.688 1.00 0.00 S ATOM 0 H CYS A 11 1.583 4.178 5.620 1.00 0.00 H new ATOM 0 HA CYS A 11 1.893 5.868 8.046 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.420 4.454 9.215 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.398 4.903 7.731 1.00 0.00 H new ATOM 0 HG CYS A 11 -0.409 1.956 8.605 1.00 0.00 H new ATOM 180 N LYS A 12 3.780 3.640 6.931 1.00 0.00 N ATOM 181 CA LYS A 12 4.939 2.721 7.035 1.00 0.00 C ATOM 182 C LYS A 12 4.704 1.356 7.729 1.00 0.00 C ATOM 183 O LYS A 12 5.597 0.774 8.345 1.00 0.00 O ATOM 184 CB LYS A 12 6.158 3.488 7.576 1.00 0.00 C ATOM 185 CG LYS A 12 7.460 3.033 6.900 1.00 0.00 C ATOM 186 CD LYS A 12 7.537 3.446 5.422 1.00 0.00 C ATOM 187 CE LYS A 12 8.105 4.852 5.212 1.00 0.00 C ATOM 188 NZ LYS A 12 9.564 4.864 5.400 1.00 0.00 N ATOM 0 H LYS A 12 3.665 4.002 5.984 1.00 0.00 H new ATOM 0 HA LYS A 12 5.136 2.389 6.016 1.00 0.00 H new ATOM 0 HB2 LYS A 12 6.017 4.557 7.413 1.00 0.00 H new ATOM 0 HB3 LYS A 12 6.235 3.337 8.653 1.00 0.00 H new ATOM 0 HG2 LYS A 12 8.310 3.456 7.436 1.00 0.00 H new ATOM 0 HG3 LYS A 12 7.544 1.949 6.975 1.00 0.00 H new ATOM 0 HD2 LYS A 12 8.156 2.728 4.884 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.539 3.397 4.986 1.00 0.00 H new ATOM 0 HE2 LYS A 12 7.861 5.201 4.208 1.00 0.00 H new ATOM 0 HE3 LYS A 12 7.639 5.545 5.912 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 9.938 5.803 5.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 9.788 4.652 6.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 9.999 4.146 4.786 1.00 0.00 H new ATOM 202 N ARG A 13 3.514 0.792 7.508 1.00 0.00 N ATOM 203 CA ARG A 13 3.123 -0.533 8.039 1.00 0.00 C ATOM 204 C ARG A 13 3.795 -1.693 7.275 1.00 0.00 C ATOM 205 O ARG A 13 4.138 -1.547 6.108 1.00 0.00 O ATOM 206 CB ARG A 13 1.602 -0.667 7.970 1.00 0.00 C ATOM 207 CG ARG A 13 1.071 -1.511 9.130 1.00 0.00 C ATOM 208 CD ARG A 13 -0.454 -1.568 9.086 1.00 0.00 C ATOM 209 NE ARG A 13 -0.973 -2.111 10.350 1.00 0.00 N ATOM 210 CZ ARG A 13 -1.872 -3.084 10.498 1.00 0.00 C ATOM 211 NH1 ARG A 13 -2.291 -3.838 9.489 1.00 0.00 N ATOM 212 NH2 ARG A 13 -2.278 -3.401 11.718 1.00 0.00 N ATOM 0 H ARG A 13 2.784 1.238 6.953 1.00 0.00 H new ATOM 0 HA ARG A 13 3.463 -0.597 9.073 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.145 0.322 7.997 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.317 -1.124 7.023 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.482 -2.519 9.074 1.00 0.00 H new ATOM 0 HG3 ARG A 13 1.399 -1.086 10.079 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -0.859 -0.570 8.916 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -0.779 -2.190 8.252 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.605 -1.698 11.207 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -1.923 -3.684 8.550 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -2.981 -4.571 9.652 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.903 -2.903 12.526 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -2.965 -4.143 11.850 1.00 0.00 H new ATOM 226 N GLU A 14 3.852 -2.855 7.919 1.00 0.00 N ATOM 227 CA GLU A 14 4.539 -4.058 7.395 1.00 0.00 C ATOM 228 C GLU A 14 3.610 -5.277 7.254 1.00 0.00 C ATOM 229 O GLU A 14 2.804 -5.554 8.139 1.00 0.00 O ATOM 230 CB GLU A 14 5.770 -4.377 8.262 1.00 0.00 C ATOM 231 CG GLU A 14 5.476 -4.555 9.762 1.00 0.00 C ATOM 232 CD GLU A 14 5.639 -6.006 10.218 1.00 0.00 C ATOM 233 OE1 GLU A 14 4.665 -6.775 10.066 1.00 0.00 O ATOM 234 OE2 GLU A 14 6.748 -6.325 10.702 1.00 0.00 O ATOM 0 H GLU A 14 3.421 -3.002 8.832 1.00 0.00 H new ATOM 0 HA GLU A 14 4.868 -3.828 6.381 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.234 -5.289 7.887 1.00 0.00 H new ATOM 0 HB3 GLU A 14 6.499 -3.575 8.142 1.00 0.00 H new ATOM 0 HG2 GLU A 14 6.146 -3.918 10.339 1.00 0.00 H new ATOM 0 HG3 GLU A 14 4.460 -4.222 9.973 1.00 0.00 H new ATOM 241 N PHE A 15 3.744 -5.945 6.110 1.00 0.00 N ATOM 242 CA PHE A 15 2.971 -7.154 5.722 1.00 0.00 C ATOM 243 C PHE A 15 3.470 -7.843 4.440 1.00 0.00 C ATOM 244 O PHE A 15 3.400 -7.296 3.346 1.00 0.00 O ATOM 245 CB PHE A 15 1.462 -6.874 5.572 1.00 0.00 C ATOM 246 CG PHE A 15 1.068 -5.475 5.067 1.00 0.00 C ATOM 247 CD1 PHE A 15 1.735 -4.857 4.011 1.00 0.00 C ATOM 248 CD2 PHE A 15 0.323 -4.690 5.937 1.00 0.00 C ATOM 249 CE1 PHE A 15 1.753 -3.475 3.893 1.00 0.00 C ATOM 250 CE2 PHE A 15 0.316 -3.311 5.806 1.00 0.00 C ATOM 251 CZ PHE A 15 1.059 -2.698 4.805 1.00 0.00 C ATOM 0 H PHE A 15 4.413 -5.661 5.394 1.00 0.00 H new ATOM 0 HA PHE A 15 3.138 -7.836 6.556 1.00 0.00 H new ATOM 0 HB2 PHE A 15 1.045 -7.613 4.888 1.00 0.00 H new ATOM 0 HB3 PHE A 15 0.988 -7.033 6.541 1.00 0.00 H new ATOM 0 HD1 PHE A 15 2.244 -5.462 3.275 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -0.255 -5.158 6.721 1.00 0.00 H new ATOM 0 HE1 PHE A 15 2.306 -3.007 3.093 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -0.270 -2.710 6.485 1.00 0.00 H new ATOM 0 HZ PHE A 15 1.095 -1.621 4.738 1.00 0.00 H new ATOM 261 N ARG A 16 4.063 -9.025 4.578 1.00 0.00 N ATOM 262 CA ARG A 16 4.343 -9.872 3.391 1.00 0.00 C ATOM 263 C ARG A 16 3.077 -10.393 2.679 1.00 0.00 C ATOM 264 O ARG A 16 3.047 -10.525 1.457 1.00 0.00 O ATOM 265 CB ARG A 16 5.320 -11.019 3.684 1.00 0.00 C ATOM 266 CG ARG A 16 4.920 -11.933 4.845 1.00 0.00 C ATOM 267 CD ARG A 16 5.900 -13.103 4.931 1.00 0.00 C ATOM 268 NE ARG A 16 5.771 -13.779 6.234 1.00 0.00 N ATOM 269 CZ ARG A 16 6.359 -13.410 7.376 1.00 0.00 C ATOM 270 NH1 ARG A 16 7.281 -12.456 7.423 1.00 0.00 N ATOM 271 NH2 ARG A 16 6.131 -14.094 8.487 1.00 0.00 N ATOM 0 H ARG A 16 4.358 -9.423 5.470 1.00 0.00 H new ATOM 0 HA ARG A 16 4.834 -9.194 2.694 1.00 0.00 H new ATOM 0 HB2 ARG A 16 5.424 -11.625 2.784 1.00 0.00 H new ATOM 0 HB3 ARG A 16 6.301 -10.594 3.898 1.00 0.00 H new ATOM 0 HG2 ARG A 16 4.922 -11.373 5.780 1.00 0.00 H new ATOM 0 HG3 ARG A 16 3.906 -12.304 4.698 1.00 0.00 H new ATOM 0 HD2 ARG A 16 5.705 -13.810 4.125 1.00 0.00 H new ATOM 0 HD3 ARG A 16 6.920 -12.743 4.799 1.00 0.00 H new ATOM 0 HE ARG A 16 5.177 -14.607 6.268 1.00 0.00 H new ATOM 0 HH11 ARG A 16 7.563 -11.977 6.568 1.00 0.00 H new ATOM 0 HH12 ARG A 16 7.707 -12.202 8.314 1.00 0.00 H new ATOM 0 HH21 ARG A 16 5.507 -14.901 8.470 1.00 0.00 H new ATOM 0 HH22 ARG A 16 6.579 -13.814 9.359 1.00 0.00 H new ATOM 285 N SER A 17 2.019 -10.592 3.462 1.00 0.00 N ATOM 286 CA SER A 17 0.724 -11.127 2.998 1.00 0.00 C ATOM 287 C SER A 17 -0.160 -10.082 2.300 1.00 0.00 C ATOM 288 O SER A 17 -0.630 -9.108 2.892 1.00 0.00 O ATOM 289 CB SER A 17 -0.023 -11.787 4.164 1.00 0.00 C ATOM 290 OG SER A 17 -0.111 -10.893 5.280 1.00 0.00 O ATOM 0 H SER A 17 2.030 -10.384 4.460 1.00 0.00 H new ATOM 0 HA SER A 17 0.950 -11.876 2.239 1.00 0.00 H new ATOM 0 HB2 SER A 17 -1.024 -12.076 3.844 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.493 -12.700 4.463 1.00 0.00 H new ATOM 0 HG SER A 17 -0.369 -10.001 4.965 1.00 0.00 H new ATOM 296 N ALA A 18 -0.434 -10.373 1.029 1.00 0.00 N ATOM 297 CA ALA A 18 -1.367 -9.594 0.183 1.00 0.00 C ATOM 298 C ALA A 18 -2.755 -9.373 0.816 1.00 0.00 C ATOM 299 O ALA A 18 -3.309 -8.279 0.716 1.00 0.00 O ATOM 300 CB ALA A 18 -1.521 -10.288 -1.173 1.00 0.00 C ATOM 0 H ALA A 18 -0.014 -11.165 0.542 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.927 -8.603 0.069 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -2.207 -9.717 -1.798 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -0.549 -10.349 -1.663 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -1.916 -11.293 -1.025 1.00 0.00 H new ATOM 306 N GLN A 19 -3.200 -10.368 1.588 1.00 0.00 N ATOM 307 CA GLN A 19 -4.438 -10.340 2.397 1.00 0.00 C ATOM 308 C GLN A 19 -4.508 -9.085 3.291 1.00 0.00 C ATOM 309 O GLN A 19 -5.468 -8.320 3.211 1.00 0.00 O ATOM 310 CB GLN A 19 -4.438 -11.602 3.265 1.00 0.00 C ATOM 311 CG GLN A 19 -5.839 -12.045 3.700 1.00 0.00 C ATOM 312 CD GLN A 19 -6.217 -13.400 3.083 1.00 0.00 C ATOM 313 OE1 GLN A 19 -5.403 -14.287 2.866 1.00 0.00 O ATOM 314 NE2 GLN A 19 -7.486 -13.591 2.808 1.00 0.00 N ATOM 0 H GLN A 19 -2.696 -11.250 1.675 1.00 0.00 H new ATOM 0 HA GLN A 19 -5.307 -10.308 1.739 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -3.964 -12.413 2.712 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -3.830 -11.423 4.152 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -5.879 -12.115 4.787 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -6.569 -11.292 3.402 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -8.164 -12.851 2.989 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -7.794 -14.480 2.413 1.00 0.00 H new ATOM 323 N ALA A 20 -3.404 -8.811 3.991 1.00 0.00 N ATOM 324 CA ALA A 20 -3.255 -7.616 4.841 1.00 0.00 C ATOM 325 C ALA A 20 -2.999 -6.339 4.026 1.00 0.00 C ATOM 326 O ALA A 20 -3.748 -5.376 4.168 1.00 0.00 O ATOM 327 CB ALA A 20 -2.140 -7.849 5.863 1.00 0.00 C ATOM 0 H ALA A 20 -2.581 -9.413 3.987 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.199 -7.459 5.363 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.031 -6.965 6.491 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.391 -8.707 6.486 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -1.203 -8.041 5.341 1.00 0.00 H new ATOM 333 N LEU A 21 -2.118 -6.432 3.026 1.00 0.00 N ATOM 334 CA LEU A 21 -1.725 -5.306 2.149 1.00 0.00 C ATOM 335 C LEU A 21 -2.934 -4.636 1.460 1.00 0.00 C ATOM 336 O LEU A 21 -3.213 -3.461 1.712 1.00 0.00 O ATOM 337 CB LEU A 21 -0.762 -5.824 1.072 1.00 0.00 C ATOM 338 CG LEU A 21 0.309 -4.866 0.515 1.00 0.00 C ATOM 339 CD1 LEU A 21 0.773 -5.421 -0.830 1.00 0.00 C ATOM 340 CD2 LEU A 21 -0.098 -3.394 0.363 1.00 0.00 C ATOM 0 H LEU A 21 -1.645 -7.305 2.792 1.00 0.00 H new ATOM 0 HA LEU A 21 -1.249 -4.554 2.778 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.247 -6.694 1.479 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -1.362 -6.173 0.232 1.00 0.00 H new ATOM 0 HG LEU A 21 1.102 -4.835 1.262 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.533 -4.764 -1.252 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.192 -6.417 -0.687 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.075 -5.479 -1.512 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.740 -2.824 -0.037 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.946 -3.319 -0.318 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.378 -2.992 1.336 1.00 0.00 H new ATOM 352 N GLY A 22 -3.700 -5.433 0.696 1.00 0.00 N ATOM 353 CA GLY A 22 -4.851 -4.946 -0.101 1.00 0.00 C ATOM 354 C GLY A 22 -5.894 -4.219 0.762 1.00 0.00 C ATOM 355 O GLY A 22 -6.113 -3.016 0.603 1.00 0.00 O ATOM 0 H GLY A 22 -3.542 -6.437 0.610 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.492 -4.271 -0.878 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.324 -5.789 -0.605 1.00 0.00 H new ATOM 359 N GLY A 23 -6.327 -4.931 1.810 1.00 0.00 N ATOM 360 CA GLY A 23 -7.250 -4.391 2.828 1.00 0.00 C ATOM 361 C GLY A 23 -6.711 -3.146 3.556 1.00 0.00 C ATOM 362 O GLY A 23 -7.479 -2.240 3.882 1.00 0.00 O ATOM 0 H GLY A 23 -6.050 -5.898 1.980 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -8.197 -4.140 2.350 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -7.460 -5.168 3.563 1.00 0.00 H new ATOM 366 N HIS A 24 -5.385 -3.044 3.672 1.00 0.00 N ATOM 367 CA HIS A 24 -4.767 -1.984 4.451 1.00 0.00 C ATOM 368 C HIS A 24 -4.900 -0.654 3.706 1.00 0.00 C ATOM 369 O HIS A 24 -5.047 0.398 4.328 1.00 0.00 O ATOM 370 CB HIS A 24 -3.313 -2.331 4.785 1.00 0.00 C ATOM 371 CG HIS A 24 -2.502 -1.162 5.285 1.00 0.00 C ATOM 372 ND1 HIS A 24 -2.787 -0.501 6.466 1.00 0.00 N ATOM 373 CD2 HIS A 24 -1.407 -0.544 4.752 1.00 0.00 C ATOM 374 CE1 HIS A 24 -1.901 0.471 6.627 1.00 0.00 C ATOM 375 NE2 HIS A 24 -1.047 0.442 5.564 1.00 0.00 N ATOM 0 H HIS A 24 -4.724 -3.686 3.234 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.285 -1.881 5.405 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -3.302 -3.117 5.540 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -2.834 -2.738 3.895 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -3.550 -0.724 7.105 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -0.917 -0.812 3.827 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -1.862 1.164 7.454 1.00 0.00 H new ATOM 383 N MET A 25 -4.718 -0.705 2.389 1.00 0.00 N ATOM 384 CA MET A 25 -4.891 0.474 1.523 1.00 0.00 C ATOM 385 C MET A 25 -6.335 1.007 1.496 1.00 0.00 C ATOM 386 O MET A 25 -6.534 2.217 1.410 1.00 0.00 O ATOM 387 CB MET A 25 -4.362 0.184 0.116 1.00 0.00 C ATOM 388 CG MET A 25 -3.601 1.410 -0.401 1.00 0.00 C ATOM 389 SD MET A 25 -2.135 1.817 0.620 1.00 0.00 S ATOM 390 CE MET A 25 -1.911 3.528 0.188 1.00 0.00 C ATOM 0 H MET A 25 -4.449 -1.552 1.889 1.00 0.00 H new ATOM 0 HA MET A 25 -4.298 1.278 1.959 1.00 0.00 H new ATOM 0 HB2 MET A 25 -3.705 -0.685 0.134 1.00 0.00 H new ATOM 0 HB3 MET A 25 -5.188 -0.055 -0.554 1.00 0.00 H new ATOM 0 HG2 MET A 25 -3.284 1.229 -1.428 1.00 0.00 H new ATOM 0 HG3 MET A 25 -4.273 2.268 -0.421 1.00 0.00 H new ATOM 0 HE1 MET A 25 -1.053 3.930 0.727 1.00 0.00 H new ATOM 0 HE2 MET A 25 -1.738 3.613 -0.885 1.00 0.00 H new ATOM 0 HE3 MET A 25 -2.805 4.091 0.457 1.00 0.00 H new ATOM 400 N ASN A 26 -7.303 0.111 1.700 1.00 0.00 N ATOM 401 CA ASN A 26 -8.728 0.465 1.880 1.00 0.00 C ATOM 402 C ASN A 26 -8.959 1.392 3.095 1.00 0.00 C ATOM 403 O ASN A 26 -9.697 2.365 2.986 1.00 0.00 O ATOM 404 CB ASN A 26 -9.566 -0.814 1.997 1.00 0.00 C ATOM 405 CG ASN A 26 -11.075 -0.550 2.021 1.00 0.00 C ATOM 406 OD1 ASN A 26 -11.745 -0.486 1.002 1.00 0.00 O ATOM 407 ND2 ASN A 26 -11.647 -0.435 3.201 1.00 0.00 N ATOM 0 H ASN A 26 -7.126 -0.893 1.747 1.00 0.00 H new ATOM 0 HA ASN A 26 -9.045 1.027 1.001 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -9.332 -1.471 1.159 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -9.282 -1.344 2.906 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -12.655 -0.292 3.267 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -11.083 -0.489 4.049 1.00 0.00 H new ATOM 414 N VAL A 27 -8.267 1.125 4.205 1.00 0.00 N ATOM 415 CA VAL A 27 -8.334 2.004 5.399 1.00 0.00 C ATOM 416 C VAL A 27 -7.713 3.408 5.181 1.00 0.00 C ATOM 417 O VAL A 27 -7.782 4.259 6.062 1.00 0.00 O ATOM 418 CB VAL A 27 -7.843 1.265 6.664 1.00 0.00 C ATOM 419 CG1 VAL A 27 -6.330 1.287 6.907 1.00 0.00 C ATOM 420 CG2 VAL A 27 -8.605 1.753 7.897 1.00 0.00 C ATOM 0 H VAL A 27 -7.655 0.316 4.313 1.00 0.00 H new ATOM 0 HA VAL A 27 -9.386 2.231 5.573 1.00 0.00 H new ATOM 0 HB VAL A 27 -8.065 0.215 6.475 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -6.100 0.739 7.821 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -5.819 0.819 6.065 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -5.993 2.319 7.008 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -8.247 1.223 8.779 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -8.442 2.823 8.026 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -9.670 1.562 7.766 1.00 0.00 H new ATOM 430 N HIS A 28 -6.920 3.548 4.122 1.00 0.00 N ATOM 431 CA HIS A 28 -6.388 4.833 3.706 1.00 0.00 C ATOM 432 C HIS A 28 -7.342 5.486 2.703 1.00 0.00 C ATOM 433 O HIS A 28 -7.923 6.532 2.984 1.00 0.00 O ATOM 434 CB HIS A 28 -4.965 4.681 3.159 1.00 0.00 C ATOM 435 CG HIS A 28 -3.976 4.145 4.166 1.00 0.00 C ATOM 436 ND1 HIS A 28 -3.504 4.897 5.227 1.00 0.00 N ATOM 437 CD2 HIS A 28 -3.375 2.925 4.260 1.00 0.00 C ATOM 438 CE1 HIS A 28 -2.657 4.151 5.923 1.00 0.00 C ATOM 439 NE2 HIS A 28 -2.579 2.930 5.323 1.00 0.00 N ATOM 0 H HIS A 28 -6.630 2.769 3.530 1.00 0.00 H new ATOM 0 HA HIS A 28 -6.316 5.496 4.568 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -4.987 4.015 2.296 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -4.617 5.651 2.804 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -3.763 5.861 5.438 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -3.521 2.095 3.585 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -2.123 4.457 6.810 1.00 0.00 H new