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 176:sc= 0.887 USER MOD Set 1.2: A 11 CYS SG : rot -90:sc= -1.19 USER MOD Set 1.3: A 24 HIS : no HE2:sc= -5.63! C(o=-6.9!,f=-9.5!) USER MOD Set 1.4: A 28 HIS : no HE2:sc= -0.937 K(o=-6.9,f=-16!) USER MOD Single : A 5 SER OG : rot 39:sc= -0.0246 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= 0.0123 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0.0381 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=-0.35) 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=-0.21) USER MOD ----------------------------------------------------------------- ATOM 83 N SER A 5 8.433 -9.042 1.867 1.00 0.00 N ATOM 84 CA SER A 5 7.507 -8.198 2.662 1.00 0.00 C ATOM 85 C SER A 5 7.071 -6.889 1.990 1.00 0.00 C ATOM 86 O SER A 5 7.859 -6.159 1.394 1.00 0.00 O ATOM 87 CB SER A 5 8.065 -7.866 4.052 1.00 0.00 C ATOM 88 OG SER A 5 8.175 -9.059 4.834 1.00 0.00 O ATOM 0 HA SER A 5 6.622 -8.828 2.747 1.00 0.00 H new ATOM 0 HB2 SER A 5 9.042 -7.393 3.957 1.00 0.00 H new ATOM 0 HB3 SER A 5 7.412 -7.152 4.554 1.00 0.00 H new ATOM 0 HG SER A 5 8.480 -9.796 4.265 1.00 0.00 H new ATOM 94 N TYR A 6 5.795 -6.583 2.187 1.00 0.00 N ATOM 95 CA TYR A 6 5.189 -5.320 1.723 1.00 0.00 C ATOM 96 C TYR A 6 5.047 -4.314 2.868 1.00 0.00 C ATOM 97 O TYR A 6 4.851 -4.672 4.031 1.00 0.00 O ATOM 98 CB TYR A 6 3.814 -5.561 1.101 1.00 0.00 C ATOM 99 CG TYR A 6 3.891 -5.911 -0.385 1.00 0.00 C ATOM 100 CD1 TYR A 6 4.011 -4.885 -1.314 1.00 0.00 C ATOM 101 CD2 TYR A 6 3.723 -7.222 -0.811 1.00 0.00 C ATOM 102 CE1 TYR A 6 3.955 -5.163 -2.672 1.00 0.00 C ATOM 103 CE2 TYR A 6 3.656 -7.502 -2.171 1.00 0.00 C ATOM 104 CZ TYR A 6 3.771 -6.473 -3.097 1.00 0.00 C ATOM 105 OH TYR A 6 3.684 -6.747 -4.423 1.00 0.00 O ATOM 0 H TYR A 6 5.142 -7.198 2.673 1.00 0.00 H new ATOM 0 HA TYR A 6 5.859 -4.909 0.968 1.00 0.00 H new ATOM 0 HB2 TYR A 6 3.315 -6.370 1.635 1.00 0.00 H new ATOM 0 HB3 TYR A 6 3.201 -4.669 1.229 1.00 0.00 H new ATOM 0 HD1 TYR A 6 4.148 -3.868 -0.978 1.00 0.00 H new ATOM 0 HD2 TYR A 6 3.645 -8.021 -0.089 1.00 0.00 H new ATOM 0 HE1 TYR A 6 4.054 -4.366 -3.394 1.00 0.00 H new ATOM 0 HE2 TYR A 6 3.515 -8.519 -2.507 1.00 0.00 H new ATOM 0 HH TYR A 6 3.557 -7.710 -4.550 1.00 0.00 H new ATOM 115 N THR A 7 5.213 -3.057 2.482 1.00 0.00 N ATOM 116 CA THR A 7 5.107 -1.894 3.387 1.00 0.00 C ATOM 117 C THR A 7 4.217 -0.820 2.744 1.00 0.00 C ATOM 118 O THR A 7 4.254 -0.636 1.527 1.00 0.00 O ATOM 119 CB THR A 7 6.526 -1.384 3.708 1.00 0.00 C ATOM 120 OG1 THR A 7 7.237 -2.445 4.351 1.00 0.00 O ATOM 121 CG2 THR A 7 6.566 -0.154 4.621 1.00 0.00 C ATOM 0 H THR A 7 5.429 -2.800 1.519 1.00 0.00 H new ATOM 0 HA THR A 7 4.635 -2.172 4.329 1.00 0.00 H new ATOM 0 HB THR A 7 6.974 -1.079 2.763 1.00 0.00 H new ATOM 0 HG1 THR A 7 8.146 -2.147 4.565 1.00 0.00 H new ATOM 0 HG21 THR A 7 7.602 0.137 4.795 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.033 0.669 4.146 1.00 0.00 H new ATOM 0 HG23 THR A 7 6.092 -0.392 5.573 1.00 0.00 H new ATOM 129 N CYS A 8 3.458 -0.109 3.579 1.00 0.00 N ATOM 130 CA CYS A 8 2.635 0.989 3.099 1.00 0.00 C ATOM 131 C CYS A 8 3.509 2.241 3.009 1.00 0.00 C ATOM 132 O CYS A 8 4.281 2.530 3.923 1.00 0.00 O ATOM 133 CB CYS A 8 1.411 1.209 3.989 1.00 0.00 C ATOM 134 SG CYS A 8 0.475 2.674 3.416 1.00 0.00 S ATOM 0 H CYS A 8 3.400 -0.276 4.583 1.00 0.00 H new ATOM 0 HA CYS A 8 2.244 0.749 2.110 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.771 0.327 3.966 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.724 1.349 5.024 1.00 0.00 H new ATOM 0 HG CYS A 8 -0.613 2.795 4.117 1.00 0.00 H new ATOM 139 N SER A 9 3.362 2.971 1.908 1.00 0.00 N ATOM 140 CA SER A 9 4.043 4.268 1.697 1.00 0.00 C ATOM 141 C SER A 9 3.354 5.488 2.343 1.00 0.00 C ATOM 142 O SER A 9 3.801 6.620 2.172 1.00 0.00 O ATOM 143 CB SER A 9 4.231 4.503 0.194 1.00 0.00 C ATOM 144 OG SER A 9 2.985 4.329 -0.491 1.00 0.00 O ATOM 0 H SER A 9 2.768 2.689 1.128 1.00 0.00 H new ATOM 0 HA SER A 9 5.001 4.185 2.210 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.613 5.509 0.020 1.00 0.00 H new ATOM 0 HB3 SER A 9 4.972 3.808 -0.201 1.00 0.00 H new ATOM 0 HG SER A 9 3.115 4.483 -1.450 1.00 0.00 H new ATOM 150 N PHE A 10 2.316 5.227 3.142 1.00 0.00 N ATOM 151 CA PHE A 10 1.550 6.273 3.852 1.00 0.00 C ATOM 152 C PHE A 10 1.741 6.295 5.381 1.00 0.00 C ATOM 153 O PHE A 10 1.850 7.368 5.966 1.00 0.00 O ATOM 154 CB PHE A 10 0.057 6.102 3.551 1.00 0.00 C ATOM 155 CG PHE A 10 -0.583 7.369 2.989 1.00 0.00 C ATOM 156 CD1 PHE A 10 -0.819 8.462 3.816 1.00 0.00 C ATOM 157 CD2 PHE A 10 -1.086 7.360 1.694 1.00 0.00 C ATOM 158 CE1 PHE A 10 -1.570 9.534 3.353 1.00 0.00 C ATOM 159 CE2 PHE A 10 -1.841 8.430 1.232 1.00 0.00 C ATOM 160 CZ PHE A 10 -2.085 9.518 2.062 1.00 0.00 C ATOM 0 H PHE A 10 1.976 4.282 3.320 1.00 0.00 H new ATOM 0 HA PHE A 10 1.941 7.220 3.481 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -0.074 5.288 2.839 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -0.462 5.813 4.465 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -0.418 8.477 4.819 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -0.889 6.519 1.045 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -1.754 10.381 3.997 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -2.239 8.417 0.228 1.00 0.00 H new ATOM 0 HZ PHE A 10 -2.674 10.350 1.704 1.00 0.00 H new ATOM 170 N CYS A 11 1.745 5.116 6.009 1.00 0.00 N ATOM 171 CA CYS A 11 1.842 4.985 7.453 1.00 0.00 C ATOM 172 C CYS A 11 3.043 4.093 7.775 1.00 0.00 C ATOM 173 O CYS A 11 3.318 3.812 8.939 1.00 0.00 O ATOM 174 CB CYS A 11 0.547 4.439 8.060 1.00 0.00 C ATOM 175 SG CYS A 11 0.303 2.699 7.551 1.00 0.00 S ATOM 0 H CYS A 11 1.680 4.223 5.520 1.00 0.00 H new ATOM 0 HA CYS A 11 1.990 5.968 7.901 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.589 4.506 9.147 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.300 5.044 7.735 1.00 0.00 H new ATOM 0 HG CYS A 11 -0.379 2.662 6.445 1.00 0.00 H new ATOM 180 N LYS A 12 3.803 3.654 6.766 1.00 0.00 N ATOM 181 CA LYS A 12 4.936 2.704 6.873 1.00 0.00 C ATOM 182 C LYS A 12 4.702 1.358 7.599 1.00 0.00 C ATOM 183 O LYS A 12 5.629 0.727 8.106 1.00 0.00 O ATOM 184 CB LYS A 12 6.194 3.438 7.362 1.00 0.00 C ATOM 185 CG LYS A 12 7.371 3.191 6.412 1.00 0.00 C ATOM 186 CD LYS A 12 7.190 3.896 5.059 1.00 0.00 C ATOM 187 CE LYS A 12 8.138 3.361 3.979 1.00 0.00 C ATOM 188 NZ LYS A 12 9.559 3.552 4.309 1.00 0.00 N ATOM 0 H LYS A 12 3.645 3.960 5.806 1.00 0.00 H new ATOM 0 HA LYS A 12 5.074 2.349 5.852 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.994 4.507 7.430 1.00 0.00 H new ATOM 0 HB3 LYS A 12 6.452 3.098 8.365 1.00 0.00 H new ATOM 0 HG2 LYS A 12 8.291 3.540 6.880 1.00 0.00 H new ATOM 0 HG3 LYS A 12 7.483 2.119 6.248 1.00 0.00 H new ATOM 0 HD2 LYS A 12 6.160 3.773 4.725 1.00 0.00 H new ATOM 0 HD3 LYS A 12 7.358 4.965 5.186 1.00 0.00 H new ATOM 0 HE2 LYS A 12 7.946 2.298 3.830 1.00 0.00 H new ATOM 0 HE3 LYS A 12 7.921 3.860 3.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 10.148 3.170 3.541 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 9.755 4.567 4.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 9.780 3.054 5.195 1.00 0.00 H new ATOM 202 N ARG A 13 3.472 0.854 7.505 1.00 0.00 N ATOM 203 CA ARG A 13 3.098 -0.494 7.991 1.00 0.00 C ATOM 204 C ARG A 13 3.815 -1.635 7.256 1.00 0.00 C ATOM 205 O ARG A 13 4.026 -1.557 6.050 1.00 0.00 O ATOM 206 CB ARG A 13 1.592 -0.711 7.839 1.00 0.00 C ATOM 207 CG ARG A 13 0.837 -0.456 9.141 1.00 0.00 C ATOM 208 CD ARG A 13 1.129 -1.534 10.190 1.00 0.00 C ATOM 209 NE ARG A 13 0.560 -1.129 11.487 1.00 0.00 N ATOM 210 CZ ARG A 13 0.990 -0.140 12.279 1.00 0.00 C ATOM 211 NH1 ARG A 13 2.072 0.581 12.005 1.00 0.00 N ATOM 212 NH2 ARG A 13 0.343 0.127 13.401 1.00 0.00 N ATOM 0 H ARG A 13 2.694 1.365 7.088 1.00 0.00 H new ATOM 0 HA ARG A 13 3.404 -0.523 9.037 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.208 -0.049 7.063 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.406 -1.732 7.507 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.115 0.521 9.537 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.234 -0.425 8.940 1.00 0.00 H new ATOM 0 HD2 ARG A 13 0.702 -2.486 9.876 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.205 -1.682 10.284 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.247 -1.659 11.816 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.612 0.390 11.161 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.362 1.326 12.638 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.479 -0.420 13.658 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.666 0.880 14.009 1.00 0.00 H new ATOM 226 N GLU A 14 4.011 -2.737 7.973 1.00 0.00 N ATOM 227 CA GLU A 14 4.685 -3.936 7.430 1.00 0.00 C ATOM 228 C GLU A 14 3.772 -5.173 7.430 1.00 0.00 C ATOM 229 O GLU A 14 3.067 -5.430 8.404 1.00 0.00 O ATOM 230 CB GLU A 14 6.013 -4.193 8.164 1.00 0.00 C ATOM 231 CG GLU A 14 5.936 -4.395 9.689 1.00 0.00 C ATOM 232 CD GLU A 14 5.363 -5.748 10.136 1.00 0.00 C ATOM 233 OE1 GLU A 14 5.691 -6.767 9.483 1.00 0.00 O ATOM 234 OE2 GLU A 14 4.657 -5.741 11.166 1.00 0.00 O ATOM 0 H GLU A 14 3.713 -2.835 8.943 1.00 0.00 H new ATOM 0 HA GLU A 14 4.916 -3.737 6.384 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.477 -5.077 7.727 1.00 0.00 H new ATOM 0 HB3 GLU A 14 6.679 -3.353 7.966 1.00 0.00 H new ATOM 0 HG2 GLU A 14 6.937 -4.286 10.106 1.00 0.00 H new ATOM 0 HG3 GLU A 14 5.325 -3.600 10.115 1.00 0.00 H new ATOM 241 N PHE A 15 3.805 -5.885 6.308 1.00 0.00 N ATOM 242 CA PHE A 15 3.045 -7.137 6.091 1.00 0.00 C ATOM 243 C PHE A 15 3.552 -7.970 4.907 1.00 0.00 C ATOM 244 O PHE A 15 3.619 -7.517 3.767 1.00 0.00 O ATOM 245 CB PHE A 15 1.533 -6.892 5.930 1.00 0.00 C ATOM 246 CG PHE A 15 1.129 -5.554 5.290 1.00 0.00 C ATOM 247 CD1 PHE A 15 1.671 -5.131 4.079 1.00 0.00 C ATOM 248 CD2 PHE A 15 0.506 -4.625 6.112 1.00 0.00 C ATOM 249 CE1 PHE A 15 1.673 -3.784 3.739 1.00 0.00 C ATOM 250 CE2 PHE A 15 0.485 -3.282 5.763 1.00 0.00 C ATOM 251 CZ PHE A 15 1.092 -2.856 4.589 1.00 0.00 C ATOM 0 H PHE A 15 4.368 -5.613 5.502 1.00 0.00 H new ATOM 0 HA PHE A 15 3.217 -7.712 7.001 1.00 0.00 H new ATOM 0 HB2 PHE A 15 1.117 -7.700 5.328 1.00 0.00 H new ATOM 0 HB3 PHE A 15 1.068 -6.956 6.914 1.00 0.00 H new ATOM 0 HD1 PHE A 15 2.093 -5.856 3.399 1.00 0.00 H new ATOM 0 HD2 PHE A 15 0.035 -4.949 7.028 1.00 0.00 H new ATOM 0 HE1 PHE A 15 2.127 -3.460 2.814 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -0.005 -2.566 6.406 1.00 0.00 H new ATOM 0 HZ PHE A 15 1.111 -1.805 4.339 1.00 0.00 H new ATOM 261 N ARG A 16 3.826 -9.240 5.190 1.00 0.00 N ATOM 262 CA ARG A 16 4.224 -10.197 4.140 1.00 0.00 C ATOM 263 C ARG A 16 3.015 -11.034 3.669 1.00 0.00 C ATOM 264 O ARG A 16 2.933 -12.246 3.871 1.00 0.00 O ATOM 265 CB ARG A 16 5.385 -11.055 4.663 1.00 0.00 C ATOM 266 CG ARG A 16 6.099 -11.775 3.517 1.00 0.00 C ATOM 267 CD ARG A 16 7.097 -12.805 4.047 1.00 0.00 C ATOM 268 NE ARG A 16 7.690 -13.585 2.942 1.00 0.00 N ATOM 269 CZ ARG A 16 7.067 -14.459 2.140 1.00 0.00 C ATOM 270 NH1 ARG A 16 5.797 -14.809 2.303 1.00 0.00 N ATOM 271 NH2 ARG A 16 7.741 -15.031 1.155 1.00 0.00 N ATOM 0 H ARG A 16 3.783 -9.637 6.129 1.00 0.00 H new ATOM 0 HA ARG A 16 4.575 -9.663 3.257 1.00 0.00 H new ATOM 0 HB2 ARG A 16 6.095 -10.424 5.198 1.00 0.00 H new ATOM 0 HB3 ARG A 16 5.007 -11.787 5.377 1.00 0.00 H new ATOM 0 HG2 ARG A 16 5.365 -12.270 2.881 1.00 0.00 H new ATOM 0 HG3 ARG A 16 6.620 -11.047 2.895 1.00 0.00 H new ATOM 0 HD2 ARG A 16 7.886 -12.299 4.604 1.00 0.00 H new ATOM 0 HD3 ARG A 16 6.596 -13.477 4.743 1.00 0.00 H new ATOM 0 HE ARG A 16 8.685 -13.442 2.770 1.00 0.00 H new ATOM 0 HH11 ARG A 16 5.251 -14.408 3.066 1.00 0.00 H new ATOM 0 HH12 ARG A 16 5.367 -15.479 1.666 1.00 0.00 H new ATOM 0 HH21 ARG A 16 8.725 -14.805 1.012 1.00 0.00 H new ATOM 0 HH22 ARG A 16 7.276 -15.698 0.539 1.00 0.00 H new ATOM 285 N SER A 17 2.023 -10.318 3.132 1.00 0.00 N ATOM 286 CA SER A 17 0.826 -10.910 2.491 1.00 0.00 C ATOM 287 C SER A 17 -0.008 -9.875 1.728 1.00 0.00 C ATOM 288 O SER A 17 -0.259 -8.764 2.199 1.00 0.00 O ATOM 289 CB SER A 17 -0.103 -11.651 3.470 1.00 0.00 C ATOM 290 OG SER A 17 -0.774 -10.766 4.374 1.00 0.00 O ATOM 0 H SER A 17 2.020 -9.298 3.126 1.00 0.00 H new ATOM 0 HA SER A 17 1.241 -11.636 1.793 1.00 0.00 H new ATOM 0 HB2 SER A 17 -0.844 -12.216 2.904 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.480 -12.373 4.041 1.00 0.00 H new ATOM 0 HG SER A 17 -1.352 -11.285 4.972 1.00 0.00 H new ATOM 296 N ALA A 18 -0.466 -10.314 0.557 1.00 0.00 N ATOM 297 CA ALA A 18 -1.410 -9.555 -0.290 1.00 0.00 C ATOM 298 C ALA A 18 -2.747 -9.260 0.413 1.00 0.00 C ATOM 299 O ALA A 18 -3.253 -8.142 0.330 1.00 0.00 O ATOM 300 CB ALA A 18 -1.663 -10.329 -1.586 1.00 0.00 C ATOM 0 H ALA A 18 -0.195 -11.213 0.158 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.949 -8.590 -0.503 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -2.359 -9.772 -2.213 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -0.722 -10.463 -2.119 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.089 -11.304 -1.350 1.00 0.00 H new ATOM 306 N GLN A 19 -3.194 -10.213 1.235 1.00 0.00 N ATOM 307 CA GLN A 19 -4.435 -10.114 2.032 1.00 0.00 C ATOM 308 C GLN A 19 -4.413 -8.902 2.979 1.00 0.00 C ATOM 309 O GLN A 19 -5.225 -7.990 2.817 1.00 0.00 O ATOM 310 CB GLN A 19 -4.655 -11.418 2.812 1.00 0.00 C ATOM 311 CG GLN A 19 -4.922 -12.602 1.871 1.00 0.00 C ATOM 312 CD GLN A 19 -4.942 -13.952 2.594 1.00 0.00 C ATOM 313 OE1 GLN A 19 -4.179 -14.229 3.509 1.00 0.00 O ATOM 314 NE2 GLN A 19 -5.751 -14.867 2.107 1.00 0.00 N ATOM 0 H GLN A 19 -2.699 -11.094 1.373 1.00 0.00 H new ATOM 0 HA GLN A 19 -5.269 -9.963 1.346 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -3.778 -11.629 3.423 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -5.497 -11.297 3.494 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -5.878 -12.451 1.369 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -4.155 -12.623 1.096 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -6.386 -14.632 1.344 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -5.744 -15.811 2.492 1.00 0.00 H new ATOM 323 N ALA A 20 -3.353 -8.810 3.788 1.00 0.00 N ATOM 324 CA ALA A 20 -3.134 -7.651 4.675 1.00 0.00 C ATOM 325 C ALA A 20 -2.890 -6.345 3.899 1.00 0.00 C ATOM 326 O ALA A 20 -3.643 -5.395 4.088 1.00 0.00 O ATOM 327 CB ALA A 20 -1.984 -7.933 5.644 1.00 0.00 C ATOM 0 H ALA A 20 -2.628 -9.524 3.851 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.052 -7.505 5.244 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -1.834 -7.069 6.292 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.226 -8.805 6.252 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -1.072 -8.126 5.080 1.00 0.00 H new ATOM 333 N LEU A 21 -2.048 -6.408 2.864 1.00 0.00 N ATOM 334 CA LEU A 21 -1.699 -5.258 2.001 1.00 0.00 C ATOM 335 C LEU A 21 -2.946 -4.593 1.374 1.00 0.00 C ATOM 336 O LEU A 21 -3.226 -3.424 1.645 1.00 0.00 O ATOM 337 CB LEU A 21 -0.778 -5.752 0.875 1.00 0.00 C ATOM 338 CG LEU A 21 0.213 -4.772 0.222 1.00 0.00 C ATOM 339 CD1 LEU A 21 0.502 -5.287 -1.187 1.00 0.00 C ATOM 340 CD2 LEU A 21 -0.194 -3.294 0.175 1.00 0.00 C ATOM 0 H LEU A 21 -1.577 -7.271 2.591 1.00 0.00 H new ATOM 0 HA LEU A 21 -1.204 -4.511 2.621 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.199 -6.587 1.269 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -1.414 -6.150 0.084 1.00 0.00 H new ATOM 0 HG LEU A 21 1.092 -4.760 0.867 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.203 -4.616 -1.683 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.935 -6.285 -1.128 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.426 -5.328 -1.757 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.592 -2.715 -0.310 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -1.121 -3.190 -0.388 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.343 -2.925 1.190 1.00 0.00 H new ATOM 352 N GLY A 22 -3.730 -5.388 0.627 1.00 0.00 N ATOM 353 CA GLY A 22 -4.925 -4.917 -0.109 1.00 0.00 C ATOM 354 C GLY A 22 -5.950 -4.237 0.810 1.00 0.00 C ATOM 355 O GLY A 22 -6.243 -3.050 0.655 1.00 0.00 O ATOM 0 H GLY A 22 -3.554 -6.386 0.513 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.617 -4.217 -0.886 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.396 -5.763 -0.610 1.00 0.00 H new ATOM 359 N GLY A 23 -6.300 -4.965 1.879 1.00 0.00 N ATOM 360 CA GLY A 23 -7.191 -4.455 2.941 1.00 0.00 C ATOM 361 C GLY A 23 -6.645 -3.202 3.648 1.00 0.00 C ATOM 362 O GLY A 23 -7.409 -2.307 4.008 1.00 0.00 O ATOM 0 H GLY A 23 -5.978 -5.920 2.036 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -8.164 -4.224 2.508 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -7.349 -5.240 3.680 1.00 0.00 H new ATOM 366 N HIS A 24 -5.320 -3.076 3.696 1.00 0.00 N ATOM 367 CA HIS A 24 -4.671 -2.034 4.473 1.00 0.00 C ATOM 368 C HIS A 24 -4.816 -0.691 3.754 1.00 0.00 C ATOM 369 O HIS A 24 -4.909 0.355 4.396 1.00 0.00 O ATOM 370 CB HIS A 24 -3.212 -2.397 4.760 1.00 0.00 C ATOM 371 CG HIS A 24 -2.376 -1.240 5.254 1.00 0.00 C ATOM 372 ND1 HIS A 24 -2.546 -0.674 6.506 1.00 0.00 N ATOM 373 CD2 HIS A 24 -1.364 -0.552 4.652 1.00 0.00 C ATOM 374 CE1 HIS A 24 -1.670 0.310 6.641 1.00 0.00 C ATOM 375 NE2 HIS A 24 -0.939 0.387 5.491 1.00 0.00 N ATOM 0 H HIS A 24 -4.675 -3.691 3.200 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.160 -1.943 5.443 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -3.186 -3.194 5.503 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -2.762 -2.795 3.851 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -3.229 -0.965 7.205 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -0.974 -0.738 3.662 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -1.554 0.941 7.510 1.00 0.00 H new ATOM 383 N MET A 25 -4.632 -0.723 2.433 1.00 0.00 N ATOM 384 CA MET A 25 -4.837 0.458 1.576 1.00 0.00 C ATOM 385 C MET A 25 -6.285 0.975 1.623 1.00 0.00 C ATOM 386 O MET A 25 -6.501 2.185 1.655 1.00 0.00 O ATOM 387 CB MET A 25 -4.414 0.163 0.135 1.00 0.00 C ATOM 388 CG MET A 25 -3.488 1.271 -0.380 1.00 0.00 C ATOM 389 SD MET A 25 -4.252 2.936 -0.422 1.00 0.00 S ATOM 390 CE MET A 25 -2.807 3.944 -0.174 1.00 0.00 C ATOM 0 H MET A 25 -4.339 -1.558 1.925 1.00 0.00 H new ATOM 0 HA MET A 25 -4.203 1.251 1.973 1.00 0.00 H new ATOM 0 HB2 MET A 25 -3.904 -0.799 0.087 1.00 0.00 H new ATOM 0 HB3 MET A 25 -5.295 0.089 -0.503 1.00 0.00 H new ATOM 0 HG2 MET A 25 -2.600 1.308 0.251 1.00 0.00 H new ATOM 0 HG3 MET A 25 -3.155 1.012 -1.385 1.00 0.00 H new ATOM 0 HE1 MET A 25 -3.093 4.996 -0.172 1.00 0.00 H new ATOM 0 HE2 MET A 25 -2.347 3.692 0.781 1.00 0.00 H new ATOM 0 HE3 MET A 25 -2.095 3.763 -0.979 1.00 0.00 H new ATOM 400 N ASN A 26 -7.232 0.049 1.795 1.00 0.00 N ATOM 401 CA ASN A 26 -8.658 0.376 1.998 1.00 0.00 C ATOM 402 C ASN A 26 -8.868 1.327 3.194 1.00 0.00 C ATOM 403 O ASN A 26 -9.455 2.380 2.990 1.00 0.00 O ATOM 404 CB ASN A 26 -9.487 -0.904 2.163 1.00 0.00 C ATOM 405 CG ASN A 26 -10.984 -0.627 2.348 1.00 0.00 C ATOM 406 OD1 ASN A 26 -11.463 -0.301 3.424 1.00 0.00 O ATOM 407 ND2 ASN A 26 -11.741 -0.700 1.277 1.00 0.00 N ATOM 0 H ASN A 26 -7.038 -0.952 1.798 1.00 0.00 H new ATOM 0 HA ASN A 26 -9.003 0.901 1.107 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -9.346 -1.538 1.287 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -9.117 -1.462 3.023 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -12.736 -0.484 1.340 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -11.334 -0.973 0.382 1.00 0.00 H new ATOM 414 N VAL A 27 -8.222 1.046 4.328 1.00 0.00 N ATOM 415 CA VAL A 27 -8.317 1.904 5.535 1.00 0.00 C ATOM 416 C VAL A 27 -7.756 3.339 5.365 1.00 0.00 C ATOM 417 O VAL A 27 -7.970 4.191 6.223 1.00 0.00 O ATOM 418 CB VAL A 27 -7.796 1.149 6.779 1.00 0.00 C ATOM 419 CG1 VAL A 27 -6.277 1.186 6.985 1.00 0.00 C ATOM 420 CG2 VAL A 27 -8.542 1.594 8.038 1.00 0.00 C ATOM 0 H VAL A 27 -7.622 0.229 4.446 1.00 0.00 H new ATOM 0 HA VAL A 27 -9.377 2.100 5.699 1.00 0.00 H new ATOM 0 HB VAL A 27 -8.013 0.099 6.580 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -6.018 0.627 7.884 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -5.782 0.737 6.124 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -5.950 2.220 7.094 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -8.158 1.049 8.900 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -8.394 2.663 8.190 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -9.606 1.387 7.923 1.00 0.00 H new ATOM 430 N HIS A 28 -6.865 3.519 4.387 1.00 0.00 N ATOM 431 CA HIS A 28 -6.378 4.832 3.995 1.00 0.00 C ATOM 432 C HIS A 28 -7.396 5.499 3.068 1.00 0.00 C ATOM 433 O HIS A 28 -7.915 6.569 3.381 1.00 0.00 O ATOM 434 CB HIS A 28 -4.985 4.730 3.371 1.00 0.00 C ATOM 435 CG HIS A 28 -3.938 4.157 4.296 1.00 0.00 C ATOM 436 ND1 HIS A 28 -3.421 4.861 5.371 1.00 0.00 N ATOM 437 CD2 HIS A 28 -3.317 2.941 4.298 1.00 0.00 C ATOM 438 CE1 HIS A 28 -2.530 4.094 5.983 1.00 0.00 C ATOM 439 NE2 HIS A 28 -2.468 2.906 5.316 1.00 0.00 N ATOM 0 H HIS A 28 -6.464 2.753 3.847 1.00 0.00 H new ATOM 0 HA HIS A 28 -6.272 5.464 4.877 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -5.043 4.110 2.477 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -4.668 5.722 3.051 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -3.682 5.808 5.645 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -3.488 2.143 3.591 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -1.954 4.363 6.856 1.00 0.00 H new