USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 218 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 14 CYS SG : rot 157:sc= -1.2! USER MOD Set 1.2: A 17 CYS SG : rot -59:sc= 0.985 USER MOD Set 1.3: A 30 HIS : no HD1:sc= -3.64 X(o=-12,f=-11) USER MOD Set 1.4: A 34 HIS : no HD1:sc= -7.87! C(o=-12!,f=-12!) USER MOD Single : A 10 LYS NZ :NH3+ 174:sc= 0.029 (180deg=0.0239) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= 0 K(o=0,f=-1.4) USER MOD Single : A 26 HIS : no HD1:sc= -2.1! X(o=-2.1!,f=-1.7) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 73 N GLU A 9 7.880 6.567 -8.002 1.00 0.00 N ATOM 74 CA GLU A 9 8.458 6.435 -6.670 1.00 0.00 C ATOM 75 C GLU A 9 7.373 6.175 -5.629 1.00 0.00 C ATOM 76 O GLU A 9 6.528 7.031 -5.369 1.00 0.00 O ATOM 77 CB GLU A 9 9.241 7.698 -6.302 1.00 0.00 C ATOM 78 CG GLU A 9 8.540 8.986 -6.699 1.00 0.00 C ATOM 79 CD GLU A 9 9.374 10.218 -6.406 1.00 0.00 C ATOM 80 OE1 GLU A 9 10.518 10.290 -6.900 1.00 0.00 O ATOM 81 OE2 GLU A 9 8.882 11.110 -5.683 1.00 0.00 O ATOM 0 HA GLU A 9 9.139 5.584 -6.680 1.00 0.00 H new ATOM 0 HB2 GLU A 9 9.416 7.706 -5.226 1.00 0.00 H new ATOM 0 HB3 GLU A 9 10.218 7.663 -6.784 1.00 0.00 H new ATOM 0 HG2 GLU A 9 8.306 8.955 -7.763 1.00 0.00 H new ATOM 0 HG3 GLU A 9 7.592 9.058 -6.166 1.00 0.00 H new ATOM 88 N LYS A 10 7.404 4.987 -5.036 1.00 0.00 N ATOM 89 CA LYS A 10 6.425 4.611 -4.022 1.00 0.00 C ATOM 90 C LYS A 10 6.958 3.486 -3.141 1.00 0.00 C ATOM 91 O LYS A 10 7.027 2.326 -3.548 1.00 0.00 O ATOM 92 CB LYS A 10 5.115 4.178 -4.684 1.00 0.00 C ATOM 93 CG LYS A 10 4.499 5.246 -5.571 1.00 0.00 C ATOM 94 CD LYS A 10 3.128 4.829 -6.076 1.00 0.00 C ATOM 95 CE LYS A 10 2.245 6.036 -6.354 1.00 0.00 C ATOM 96 NZ LYS A 10 0.953 5.645 -6.982 1.00 0.00 N ATOM 0 H LYS A 10 8.097 4.267 -5.240 1.00 0.00 H new ATOM 0 HA LYS A 10 6.237 5.482 -3.394 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.297 3.284 -5.280 1.00 0.00 H new ATOM 0 HB3 LYS A 10 4.399 3.904 -3.909 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.414 6.179 -5.013 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.156 5.440 -6.419 1.00 0.00 H new ATOM 0 HD2 LYS A 10 3.238 4.240 -6.987 1.00 0.00 H new ATOM 0 HD3 LYS A 10 2.647 4.187 -5.338 1.00 0.00 H new ATOM 0 HE2 LYS A 10 2.050 6.566 -5.422 1.00 0.00 H new ATOM 0 HE3 LYS A 10 2.773 6.729 -7.010 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 0.339 6.481 -7.063 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 1.132 5.254 -7.929 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 0.484 4.927 -6.394 1.00 0.00 H new ATOM 110 N PRO A 11 7.343 3.834 -1.904 1.00 0.00 N ATOM 111 CA PRO A 11 7.875 2.867 -0.939 1.00 0.00 C ATOM 112 C PRO A 11 6.807 1.899 -0.441 1.00 0.00 C ATOM 113 O PRO A 11 7.078 0.716 -0.229 1.00 0.00 O ATOM 114 CB PRO A 11 8.374 3.748 0.208 1.00 0.00 C ATOM 115 CG PRO A 11 7.560 4.992 0.113 1.00 0.00 C ATOM 116 CD PRO A 11 7.288 5.198 -1.352 1.00 0.00 C ATOM 0 HA PRO A 11 8.648 2.237 -1.378 1.00 0.00 H new ATOM 0 HB2 PRO A 11 8.237 3.258 1.172 1.00 0.00 H new ATOM 0 HB3 PRO A 11 9.438 3.963 0.108 1.00 0.00 H new ATOM 0 HG2 PRO A 11 6.630 4.893 0.673 1.00 0.00 H new ATOM 0 HG3 PRO A 11 8.096 5.842 0.534 1.00 0.00 H new ATOM 0 HD2 PRO A 11 6.315 5.660 -1.519 1.00 0.00 H new ATOM 0 HD3 PRO A 11 8.033 5.848 -1.812 1.00 0.00 H new ATOM 124 N TYR A 12 5.594 2.407 -0.255 1.00 0.00 N ATOM 125 CA TYR A 12 4.486 1.587 0.220 1.00 0.00 C ATOM 126 C TYR A 12 3.788 0.887 -0.942 1.00 0.00 C ATOM 127 O TYR A 12 3.444 1.514 -1.944 1.00 0.00 O ATOM 128 CB TYR A 12 3.482 2.447 0.990 1.00 0.00 C ATOM 129 CG TYR A 12 4.119 3.334 2.035 1.00 0.00 C ATOM 130 CD1 TYR A 12 4.340 2.871 3.326 1.00 0.00 C ATOM 131 CD2 TYR A 12 4.500 4.635 1.732 1.00 0.00 C ATOM 132 CE1 TYR A 12 4.921 3.677 4.285 1.00 0.00 C ATOM 133 CE2 TYR A 12 5.084 5.449 2.684 1.00 0.00 C ATOM 134 CZ TYR A 12 5.292 4.965 3.959 1.00 0.00 C ATOM 135 OH TYR A 12 5.872 5.773 4.911 1.00 0.00 O ATOM 0 H TYR A 12 5.353 3.383 -0.426 1.00 0.00 H new ATOM 0 HA TYR A 12 4.890 0.826 0.888 1.00 0.00 H new ATOM 0 HB2 TYR A 12 2.933 3.069 0.284 1.00 0.00 H new ATOM 0 HB3 TYR A 12 2.754 1.795 1.474 1.00 0.00 H new ATOM 0 HD1 TYR A 12 4.052 1.863 3.584 1.00 0.00 H new ATOM 0 HD2 TYR A 12 4.337 5.017 0.735 1.00 0.00 H new ATOM 0 HE1 TYR A 12 5.084 3.301 5.284 1.00 0.00 H new ATOM 0 HE2 TYR A 12 5.376 6.458 2.431 1.00 0.00 H new ATOM 0 HH TYR A 12 6.074 6.648 4.518 1.00 0.00 H new ATOM 145 N LYS A 13 3.582 -0.418 -0.800 1.00 0.00 N ATOM 146 CA LYS A 13 2.924 -1.206 -1.835 1.00 0.00 C ATOM 147 C LYS A 13 1.857 -2.114 -1.231 1.00 0.00 C ATOM 148 O LYS A 13 2.066 -2.720 -0.180 1.00 0.00 O ATOM 149 CB LYS A 13 3.952 -2.045 -2.597 1.00 0.00 C ATOM 150 CG LYS A 13 3.330 -3.091 -3.506 1.00 0.00 C ATOM 151 CD LYS A 13 4.276 -4.256 -3.745 1.00 0.00 C ATOM 152 CE LYS A 13 3.516 -5.553 -3.975 1.00 0.00 C ATOM 153 NZ LYS A 13 4.380 -6.601 -4.586 1.00 0.00 N ATOM 0 H LYS A 13 3.862 -0.952 0.023 1.00 0.00 H new ATOM 0 HA LYS A 13 2.440 -0.518 -2.529 1.00 0.00 H new ATOM 0 HB2 LYS A 13 4.578 -1.382 -3.195 1.00 0.00 H new ATOM 0 HB3 LYS A 13 4.606 -2.541 -1.880 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.405 -3.458 -3.061 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.065 -2.634 -4.460 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.905 -4.044 -4.609 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.940 -4.369 -2.888 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.121 -5.916 -3.026 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.661 -5.363 -4.624 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 3.825 -7.469 -4.727 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 4.737 -6.265 -5.503 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 5.182 -6.801 -3.955 1.00 0.00 H new ATOM 167 N CYS A 14 0.715 -2.205 -1.904 1.00 0.00 N ATOM 168 CA CYS A 14 -0.385 -3.040 -1.435 1.00 0.00 C ATOM 169 C CYS A 14 -0.207 -4.483 -1.897 1.00 0.00 C ATOM 170 O CYS A 14 -0.276 -4.776 -3.090 1.00 0.00 O ATOM 171 CB CYS A 14 -1.720 -2.492 -1.941 1.00 0.00 C ATOM 172 SG CYS A 14 -3.141 -3.587 -1.625 1.00 0.00 S ATOM 0 H CYS A 14 0.527 -1.711 -2.776 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.383 -3.023 -0.345 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.907 -1.527 -1.470 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.644 -2.313 -3.014 1.00 0.00 H new ATOM 0 HG CYS A 14 -4.237 -2.888 -1.632 1.00 0.00 H new ATOM 177 N GLU A 15 0.023 -5.380 -0.943 1.00 0.00 N ATOM 178 CA GLU A 15 0.211 -6.793 -1.252 1.00 0.00 C ATOM 179 C GLU A 15 -1.122 -7.461 -1.578 1.00 0.00 C ATOM 180 O GLU A 15 -1.172 -8.447 -2.313 1.00 0.00 O ATOM 181 CB GLU A 15 0.881 -7.510 -0.078 1.00 0.00 C ATOM 182 CG GLU A 15 2.201 -6.887 0.342 1.00 0.00 C ATOM 183 CD GLU A 15 3.013 -7.796 1.245 1.00 0.00 C ATOM 184 OE1 GLU A 15 2.696 -7.871 2.450 1.00 0.00 O ATOM 185 OE2 GLU A 15 3.966 -8.431 0.746 1.00 0.00 O ATOM 0 H GLU A 15 0.084 -5.154 0.050 1.00 0.00 H new ATOM 0 HA GLU A 15 0.856 -6.864 -2.127 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.201 -7.508 0.774 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.051 -8.552 -0.349 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.785 -6.648 -0.547 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.007 -5.947 0.858 1.00 0.00 H new ATOM 192 N THR A 16 -2.201 -6.916 -1.023 1.00 0.00 N ATOM 193 CA THR A 16 -3.534 -7.459 -1.252 1.00 0.00 C ATOM 194 C THR A 16 -3.861 -7.504 -2.740 1.00 0.00 C ATOM 195 O THR A 16 -4.478 -8.455 -3.222 1.00 0.00 O ATOM 196 CB THR A 16 -4.610 -6.631 -0.526 1.00 0.00 C ATOM 197 OG1 THR A 16 -4.470 -6.780 0.891 1.00 0.00 O ATOM 198 CG2 THR A 16 -6.005 -7.064 -0.951 1.00 0.00 C ATOM 0 H THR A 16 -2.177 -6.099 -0.412 1.00 0.00 H new ATOM 0 HA THR A 16 -3.535 -8.473 -0.852 1.00 0.00 H new ATOM 0 HB THR A 16 -4.474 -5.584 -0.796 1.00 0.00 H new ATOM 0 HG1 THR A 16 -5.157 -6.249 1.345 1.00 0.00 H new ATOM 0 HG21 THR A 16 -6.748 -6.465 -0.425 1.00 0.00 H new ATOM 0 HG22 THR A 16 -6.119 -6.921 -2.026 1.00 0.00 H new ATOM 0 HG23 THR A 16 -6.149 -8.117 -0.708 1.00 0.00 H new ATOM 206 N CYS A 17 -3.444 -6.472 -3.465 1.00 0.00 N ATOM 207 CA CYS A 17 -3.693 -6.393 -4.899 1.00 0.00 C ATOM 208 C CYS A 17 -2.401 -6.109 -5.660 1.00 0.00 C ATOM 209 O CYS A 17 -2.158 -6.676 -6.725 1.00 0.00 O ATOM 210 CB CYS A 17 -4.724 -5.304 -5.200 1.00 0.00 C ATOM 211 SG CYS A 17 -4.101 -3.607 -4.975 1.00 0.00 S ATOM 0 H CYS A 17 -2.931 -5.678 -3.082 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.085 -7.356 -5.228 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -5.069 -5.420 -6.227 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.590 -5.450 -4.554 1.00 0.00 H new ATOM 0 HG CYS A 17 -3.702 -3.450 -3.748 1.00 0.00 H new ATOM 216 N GLY A 18 -1.575 -5.227 -5.105 1.00 0.00 N ATOM 217 CA GLY A 18 -0.318 -4.884 -5.744 1.00 0.00 C ATOM 218 C GLY A 18 -0.201 -3.401 -6.034 1.00 0.00 C ATOM 219 O GLY A 18 0.639 -2.981 -6.829 1.00 0.00 O ATOM 0 H GLY A 18 -1.754 -4.744 -4.225 1.00 0.00 H new ATOM 0 HA2 GLY A 18 0.508 -5.192 -5.103 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -0.223 -5.442 -6.676 1.00 0.00 H new ATOM 223 N ALA A 19 -1.048 -2.605 -5.390 1.00 0.00 N ATOM 224 CA ALA A 19 -1.036 -1.160 -5.582 1.00 0.00 C ATOM 225 C ALA A 19 0.208 -0.534 -4.962 1.00 0.00 C ATOM 226 O ALA A 19 1.047 -1.232 -4.392 1.00 0.00 O ATOM 227 CB ALA A 19 -2.293 -0.538 -4.991 1.00 0.00 C ATOM 0 H ALA A 19 -1.752 -2.937 -4.730 1.00 0.00 H new ATOM 0 HA ALA A 19 -1.015 -0.961 -6.654 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -2.270 0.541 -5.142 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -3.171 -0.955 -5.484 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.339 -0.754 -3.924 1.00 0.00 H new ATOM 233 N ARG A 20 0.322 0.785 -5.079 1.00 0.00 N ATOM 234 CA ARG A 20 1.466 1.504 -4.531 1.00 0.00 C ATOM 235 C ARG A 20 1.078 2.928 -4.144 1.00 0.00 C ATOM 236 O ARG A 20 0.091 3.471 -4.642 1.00 0.00 O ATOM 237 CB ARG A 20 2.610 1.534 -5.546 1.00 0.00 C ATOM 238 CG ARG A 20 3.368 0.221 -5.648 1.00 0.00 C ATOM 239 CD ARG A 20 4.271 0.193 -6.871 1.00 0.00 C ATOM 240 NE ARG A 20 3.516 0.344 -8.113 1.00 0.00 N ATOM 241 CZ ARG A 20 3.986 -0.004 -9.305 1.00 0.00 C ATOM 242 NH1 ARG A 20 5.202 -0.520 -9.418 1.00 0.00 N ATOM 243 NH2 ARG A 20 3.239 0.165 -10.389 1.00 0.00 N ATOM 0 H ARG A 20 -0.363 1.377 -5.548 1.00 0.00 H new ATOM 0 HA ARG A 20 1.798 0.980 -3.635 1.00 0.00 H new ATOM 0 HB2 ARG A 20 2.208 1.789 -6.527 1.00 0.00 H new ATOM 0 HB3 ARG A 20 3.307 2.326 -5.272 1.00 0.00 H new ATOM 0 HG2 ARG A 20 3.967 0.074 -4.749 1.00 0.00 H new ATOM 0 HG3 ARG A 20 2.660 -0.606 -5.698 1.00 0.00 H new ATOM 0 HD2 ARG A 20 5.008 0.992 -6.796 1.00 0.00 H new ATOM 0 HD3 ARG A 20 4.822 -0.747 -6.894 1.00 0.00 H new ATOM 0 HE ARG A 20 2.577 0.738 -8.061 1.00 0.00 H new ATOM 0 HH11 ARG A 20 5.780 -0.651 -8.588 1.00 0.00 H new ATOM 0 HH12 ARG A 20 5.560 -0.786 -10.335 1.00 0.00 H new ATOM 0 HH21 ARG A 20 2.303 0.562 -10.307 1.00 0.00 H new ATOM 0 HH22 ARG A 20 3.601 -0.103 -11.304 1.00 0.00 H new ATOM 257 N PHE A 21 1.859 3.527 -3.251 1.00 0.00 N ATOM 258 CA PHE A 21 1.597 4.887 -2.796 1.00 0.00 C ATOM 259 C PHE A 21 2.866 5.531 -2.245 1.00 0.00 C ATOM 260 O PHE A 21 3.818 4.841 -1.879 1.00 0.00 O ATOM 261 CB PHE A 21 0.505 4.887 -1.723 1.00 0.00 C ATOM 262 CG PHE A 21 -0.673 4.021 -2.068 1.00 0.00 C ATOM 263 CD1 PHE A 21 -0.570 2.640 -2.026 1.00 0.00 C ATOM 264 CD2 PHE A 21 -1.883 4.589 -2.433 1.00 0.00 C ATOM 265 CE1 PHE A 21 -1.653 1.842 -2.343 1.00 0.00 C ATOM 266 CE2 PHE A 21 -2.969 3.795 -2.751 1.00 0.00 C ATOM 267 CZ PHE A 21 -2.854 2.420 -2.705 1.00 0.00 C ATOM 0 H PHE A 21 2.679 3.092 -2.828 1.00 0.00 H new ATOM 0 HA PHE A 21 1.257 5.470 -3.652 1.00 0.00 H new ATOM 0 HB2 PHE A 21 0.933 4.546 -0.780 1.00 0.00 H new ATOM 0 HB3 PHE A 21 0.161 5.909 -1.566 1.00 0.00 H new ATOM 0 HD1 PHE A 21 0.366 2.182 -1.743 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.979 5.664 -2.469 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -1.560 0.767 -2.308 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -3.906 4.250 -3.035 1.00 0.00 H new ATOM 0 HZ PHE A 21 -3.701 1.798 -2.952 1.00 0.00 H new ATOM 277 N VAL A 22 2.873 6.859 -2.190 1.00 0.00 N ATOM 278 CA VAL A 22 4.024 7.597 -1.684 1.00 0.00 C ATOM 279 C VAL A 22 4.045 7.606 -0.160 1.00 0.00 C ATOM 280 O VAL A 22 5.108 7.530 0.456 1.00 0.00 O ATOM 281 CB VAL A 22 4.028 9.050 -2.195 1.00 0.00 C ATOM 282 CG1 VAL A 22 2.628 9.642 -2.133 1.00 0.00 C ATOM 283 CG2 VAL A 22 5.008 9.894 -1.394 1.00 0.00 C ATOM 0 H VAL A 22 2.094 7.446 -2.490 1.00 0.00 H new ATOM 0 HA VAL A 22 4.914 7.087 -2.053 1.00 0.00 H new ATOM 0 HB VAL A 22 4.351 9.049 -3.236 1.00 0.00 H new ATOM 0 HG11 VAL A 22 2.651 10.669 -2.498 1.00 0.00 H new ATOM 0 HG12 VAL A 22 1.955 9.051 -2.754 1.00 0.00 H new ATOM 0 HG13 VAL A 22 2.274 9.631 -1.102 1.00 0.00 H new ATOM 0 HG21 VAL A 22 4.998 10.917 -1.769 1.00 0.00 H new ATOM 0 HG22 VAL A 22 4.718 9.889 -0.343 1.00 0.00 H new ATOM 0 HG23 VAL A 22 6.012 9.481 -1.495 1.00 0.00 H new ATOM 293 N GLN A 23 2.864 7.698 0.442 1.00 0.00 N ATOM 294 CA GLN A 23 2.746 7.716 1.895 1.00 0.00 C ATOM 295 C GLN A 23 1.856 6.579 2.384 1.00 0.00 C ATOM 296 O GLN A 23 0.867 6.230 1.739 1.00 0.00 O ATOM 297 CB GLN A 23 2.184 9.059 2.366 1.00 0.00 C ATOM 298 CG GLN A 23 3.247 10.126 2.569 1.00 0.00 C ATOM 299 CD GLN A 23 3.900 10.048 3.935 1.00 0.00 C ATOM 300 OE1 GLN A 23 4.057 8.964 4.499 1.00 0.00 O ATOM 301 NE2 GLN A 23 4.284 11.198 4.475 1.00 0.00 N ATOM 0 H GLN A 23 1.975 7.761 -0.054 1.00 0.00 H new ATOM 0 HA GLN A 23 3.742 7.579 2.316 1.00 0.00 H new ATOM 0 HB2 GLN A 23 1.458 9.416 1.636 1.00 0.00 H new ATOM 0 HB3 GLN A 23 1.647 8.910 3.303 1.00 0.00 H new ATOM 0 HG2 GLN A 23 4.011 10.023 1.799 1.00 0.00 H new ATOM 0 HG3 GLN A 23 2.797 11.111 2.442 1.00 0.00 H new ATOM 0 HE21 GLN A 23 4.134 12.073 3.972 1.00 0.00 H new ATOM 0 HE22 GLN A 23 4.729 11.207 5.393 1.00 0.00 H new ATOM 310 N VAL A 24 2.213 6.004 3.528 1.00 0.00 N ATOM 311 CA VAL A 24 1.445 4.907 4.104 1.00 0.00 C ATOM 312 C VAL A 24 -0.010 5.307 4.320 1.00 0.00 C ATOM 313 O VAL A 24 -0.924 4.523 4.067 1.00 0.00 O ATOM 314 CB VAL A 24 2.044 4.447 5.447 1.00 0.00 C ATOM 315 CG1 VAL A 24 1.444 5.239 6.599 1.00 0.00 C ATOM 316 CG2 VAL A 24 1.826 2.955 5.645 1.00 0.00 C ATOM 0 H VAL A 24 3.029 6.280 4.074 1.00 0.00 H new ATOM 0 HA VAL A 24 1.490 4.082 3.392 1.00 0.00 H new ATOM 0 HB VAL A 24 3.118 4.635 5.429 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.879 4.900 7.539 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.657 6.299 6.462 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.365 5.086 6.623 1.00 0.00 H new ATOM 0 HG21 VAL A 24 2.256 2.648 6.599 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.757 2.740 5.642 1.00 0.00 H new ATOM 0 HG23 VAL A 24 2.309 2.406 4.836 1.00 0.00 H new ATOM 326 N ALA A 25 -0.217 6.533 4.788 1.00 0.00 N ATOM 327 CA ALA A 25 -1.562 7.039 5.035 1.00 0.00 C ATOM 328 C ALA A 25 -2.476 6.775 3.844 1.00 0.00 C ATOM 329 O ALA A 25 -3.689 6.635 3.998 1.00 0.00 O ATOM 330 CB ALA A 25 -1.516 8.528 5.348 1.00 0.00 C ATOM 0 H ALA A 25 0.529 7.194 5.004 1.00 0.00 H new ATOM 0 HA ALA A 25 -1.970 6.510 5.896 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -2.527 8.893 5.530 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -0.905 8.695 6.235 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.084 9.064 4.503 1.00 0.00 H new ATOM 336 N HIS A 26 -1.885 6.708 2.654 1.00 0.00 N ATOM 337 CA HIS A 26 -2.647 6.460 1.436 1.00 0.00 C ATOM 338 C HIS A 26 -2.875 4.965 1.231 1.00 0.00 C ATOM 339 O HIS A 26 -4.003 4.522 1.016 1.00 0.00 O ATOM 340 CB HIS A 26 -1.920 7.047 0.226 1.00 0.00 C ATOM 341 CG HIS A 26 -1.412 8.438 0.449 1.00 0.00 C ATOM 342 ND1 HIS A 26 -0.766 9.170 -0.525 1.00 0.00 N ATOM 343 CD2 HIS A 26 -1.460 9.233 1.544 1.00 0.00 C ATOM 344 CE1 HIS A 26 -0.437 10.353 -0.039 1.00 0.00 C ATOM 345 NE2 HIS A 26 -0.847 10.417 1.215 1.00 0.00 N ATOM 0 H HIS A 26 -0.882 6.822 2.508 1.00 0.00 H new ATOM 0 HA HIS A 26 -3.617 6.946 1.539 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -1.082 6.400 -0.033 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -2.597 7.049 -0.628 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -1.899 8.983 2.499 1.00 0.00 H new ATOM 0 HE1 HIS A 26 0.079 11.135 -0.576 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -0.728 11.216 1.838 1.00 0.00 H new ATOM 353 N LEU A 27 -1.796 4.193 1.300 1.00 0.00 N ATOM 354 CA LEU A 27 -1.877 2.748 1.122 1.00 0.00 C ATOM 355 C LEU A 27 -2.762 2.116 2.191 1.00 0.00 C ATOM 356 O LEU A 27 -3.720 1.408 1.880 1.00 0.00 O ATOM 357 CB LEU A 27 -0.479 2.129 1.170 1.00 0.00 C ATOM 358 CG LEU A 27 -0.421 0.619 1.408 1.00 0.00 C ATOM 359 CD1 LEU A 27 -1.183 -0.122 0.321 1.00 0.00 C ATOM 360 CD2 LEU A 27 1.024 0.144 1.469 1.00 0.00 C ATOM 0 H LEU A 27 -0.855 4.544 1.478 1.00 0.00 H new ATOM 0 HA LEU A 27 -2.321 2.552 0.146 1.00 0.00 H new ATOM 0 HB2 LEU A 27 0.026 2.348 0.229 1.00 0.00 H new ATOM 0 HB3 LEU A 27 0.088 2.623 1.959 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.894 0.403 2.366 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -1.131 -1.195 0.507 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -2.225 0.197 0.326 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -0.740 0.100 -0.650 1.00 0.00 H new ATOM 0 HD21 LEU A 27 1.046 -0.932 1.639 1.00 0.00 H new ATOM 0 HD22 LEU A 27 1.522 0.373 0.527 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.539 0.651 2.285 1.00 0.00 H new ATOM 372 N ARG A 28 -2.437 2.379 3.452 1.00 0.00 N ATOM 373 CA ARG A 28 -3.203 1.837 4.568 1.00 0.00 C ATOM 374 C ARG A 28 -4.668 2.252 4.474 1.00 0.00 C ATOM 375 O ARG A 28 -5.540 1.630 5.080 1.00 0.00 O ATOM 376 CB ARG A 28 -2.612 2.311 5.898 1.00 0.00 C ATOM 377 CG ARG A 28 -2.967 3.748 6.244 1.00 0.00 C ATOM 378 CD ARG A 28 -2.279 4.199 7.523 1.00 0.00 C ATOM 379 NE ARG A 28 -2.859 3.570 8.707 1.00 0.00 N ATOM 380 CZ ARG A 28 -2.496 2.374 9.157 1.00 0.00 C ATOM 381 NH1 ARG A 28 -1.559 1.681 8.525 1.00 0.00 N ATOM 382 NH2 ARG A 28 -3.070 1.870 10.241 1.00 0.00 N ATOM 0 H ARG A 28 -1.648 2.964 3.727 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.147 0.749 4.520 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -2.963 1.657 6.696 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.527 2.213 5.860 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -2.677 4.403 5.423 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -4.047 3.840 6.359 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.217 3.958 7.468 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -2.356 5.283 7.614 1.00 0.00 H new ATOM 0 HE ARG A 28 -3.583 4.077 9.216 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -1.115 2.066 7.691 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -1.282 0.763 8.873 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -3.791 2.401 10.730 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -2.791 0.952 10.586 1.00 0.00 H new ATOM 396 N ALA A 29 -4.931 3.307 3.710 1.00 0.00 N ATOM 397 CA ALA A 29 -6.290 3.804 3.535 1.00 0.00 C ATOM 398 C ALA A 29 -6.950 3.179 2.310 1.00 0.00 C ATOM 399 O ALA A 29 -8.163 3.280 2.127 1.00 0.00 O ATOM 400 CB ALA A 29 -6.287 5.321 3.418 1.00 0.00 C ATOM 0 H ALA A 29 -4.221 3.834 3.202 1.00 0.00 H new ATOM 0 HA ALA A 29 -6.870 3.519 4.413 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -7.309 5.678 3.288 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -5.864 5.755 4.324 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -5.686 5.618 2.558 1.00 0.00 H new ATOM 406 N HIS A 30 -6.143 2.533 1.474 1.00 0.00 N ATOM 407 CA HIS A 30 -6.649 1.891 0.266 1.00 0.00 C ATOM 408 C HIS A 30 -6.834 0.392 0.484 1.00 0.00 C ATOM 409 O HIS A 30 -7.745 -0.219 -0.074 1.00 0.00 O ATOM 410 CB HIS A 30 -5.696 2.135 -0.904 1.00 0.00 C ATOM 411 CG HIS A 30 -5.736 1.057 -1.944 1.00 0.00 C ATOM 412 ND1 HIS A 30 -6.485 1.153 -3.098 1.00 0.00 N ATOM 413 CD2 HIS A 30 -5.113 -0.143 -2.000 1.00 0.00 C ATOM 414 CE1 HIS A 30 -6.322 0.057 -3.817 1.00 0.00 C ATOM 415 NE2 HIS A 30 -5.494 -0.745 -3.174 1.00 0.00 N ATOM 0 H HIS A 30 -5.136 2.440 1.611 1.00 0.00 H new ATOM 0 HA HIS A 30 -7.619 2.328 0.031 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -5.944 3.088 -1.371 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -4.679 2.222 -0.522 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -4.441 -0.551 -1.259 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -6.787 -0.148 -4.770 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -5.187 -1.663 -3.497 1.00 0.00 H new ATOM 423 N VAL A 31 -5.962 -0.194 1.298 1.00 0.00 N ATOM 424 CA VAL A 31 -6.029 -1.621 1.590 1.00 0.00 C ATOM 425 C VAL A 31 -7.325 -1.975 2.311 1.00 0.00 C ATOM 426 O VAL A 31 -7.739 -3.135 2.334 1.00 0.00 O ATOM 427 CB VAL A 31 -4.835 -2.075 2.451 1.00 0.00 C ATOM 428 CG1 VAL A 31 -3.674 -2.509 1.569 1.00 0.00 C ATOM 429 CG2 VAL A 31 -4.409 -0.963 3.398 1.00 0.00 C ATOM 0 H VAL A 31 -5.201 0.297 1.767 1.00 0.00 H new ATOM 0 HA VAL A 31 -5.996 -2.141 0.633 1.00 0.00 H new ATOM 0 HB VAL A 31 -5.145 -2.932 3.049 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -2.840 -2.826 2.195 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -3.988 -3.339 0.936 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -3.360 -1.674 0.943 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -3.564 -1.300 3.999 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -4.116 -0.086 2.821 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -5.241 -0.705 4.054 1.00 0.00 H new ATOM 439 N LEU A 32 -7.962 -0.968 2.898 1.00 0.00 N ATOM 440 CA LEU A 32 -9.213 -1.172 3.620 1.00 0.00 C ATOM 441 C LEU A 32 -10.339 -1.549 2.663 1.00 0.00 C ATOM 442 O LEU A 32 -11.354 -2.112 3.075 1.00 0.00 O ATOM 443 CB LEU A 32 -9.589 0.093 4.395 1.00 0.00 C ATOM 444 CG LEU A 32 -8.498 0.682 5.289 1.00 0.00 C ATOM 445 CD1 LEU A 32 -8.944 2.015 5.868 1.00 0.00 C ATOM 446 CD2 LEU A 32 -8.138 -0.291 6.402 1.00 0.00 C ATOM 0 H LEU A 32 -7.633 -0.003 2.888 1.00 0.00 H new ATOM 0 HA LEU A 32 -9.069 -1.993 4.323 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -9.895 0.856 3.679 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -10.458 -0.130 5.015 1.00 0.00 H new ATOM 0 HG LEU A 32 -7.610 0.853 4.681 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -8.154 2.419 6.502 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -9.151 2.713 5.057 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -9.847 1.870 6.461 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -7.360 0.145 7.029 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -9.021 -0.493 7.008 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -7.775 -1.222 5.968 1.00 0.00 H new ATOM 458 N ILE A 33 -10.151 -1.239 1.385 1.00 0.00 N ATOM 459 CA ILE A 33 -11.150 -1.549 0.369 1.00 0.00 C ATOM 460 C ILE A 33 -11.421 -3.048 0.304 1.00 0.00 C ATOM 461 O ILE A 33 -12.572 -3.479 0.240 1.00 0.00 O ATOM 462 CB ILE A 33 -10.709 -1.057 -1.022 1.00 0.00 C ATOM 463 CG1 ILE A 33 -9.534 -1.893 -1.534 1.00 0.00 C ATOM 464 CG2 ILE A 33 -10.334 0.416 -0.969 1.00 0.00 C ATOM 465 CD1 ILE A 33 -8.846 -1.294 -2.740 1.00 0.00 C ATOM 0 H ILE A 33 -9.317 -0.774 1.028 1.00 0.00 H new ATOM 0 HA ILE A 33 -12.064 -1.029 0.656 1.00 0.00 H new ATOM 0 HB ILE A 33 -11.543 -1.175 -1.714 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -8.806 -2.011 -0.732 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -9.892 -2.891 -1.788 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -10.025 0.749 -1.960 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -11.195 0.999 -0.643 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -9.513 0.557 -0.266 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -8.024 -1.940 -3.048 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -9.561 -1.202 -3.558 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -8.457 -0.308 -2.485 1.00 0.00 H new ATOM 477 N HIS A 34 -10.352 -3.838 0.323 1.00 0.00 N ATOM 478 CA HIS A 34 -10.474 -5.291 0.269 1.00 0.00 C ATOM 479 C HIS A 34 -10.933 -5.848 1.613 1.00 0.00 C ATOM 480 O HIS A 34 -12.011 -6.435 1.719 1.00 0.00 O ATOM 481 CB HIS A 34 -9.139 -5.921 -0.129 1.00 0.00 C ATOM 482 CG HIS A 34 -8.393 -5.141 -1.167 1.00 0.00 C ATOM 483 ND1 HIS A 34 -8.615 -5.284 -2.520 1.00 0.00 N ATOM 484 CD2 HIS A 34 -7.425 -4.203 -1.043 1.00 0.00 C ATOM 485 CE1 HIS A 34 -7.814 -4.470 -3.184 1.00 0.00 C ATOM 486 NE2 HIS A 34 -7.082 -3.802 -2.311 1.00 0.00 N ATOM 0 H HIS A 34 -9.392 -3.497 0.375 1.00 0.00 H new ATOM 0 HA HIS A 34 -11.223 -5.541 -0.482 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -8.514 -6.019 0.759 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -9.320 -6.928 -0.504 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -7.001 -3.838 -0.119 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -7.766 -4.368 -4.258 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -6.377 -3.102 -2.541 1.00 0.00 H new ATOM 494 N THR A 35 -10.108 -5.661 2.638 1.00 0.00 N ATOM 495 CA THR A 35 -10.429 -6.146 3.975 1.00 0.00 C ATOM 496 C THR A 35 -11.614 -5.391 4.565 1.00 0.00 C ATOM 497 O THR A 35 -11.743 -4.181 4.386 1.00 0.00 O ATOM 498 CB THR A 35 -9.224 -6.011 4.925 1.00 0.00 C ATOM 499 OG1 THR A 35 -9.488 -6.701 6.152 1.00 0.00 O ATOM 500 CG2 THR A 35 -8.926 -4.547 5.215 1.00 0.00 C ATOM 0 H THR A 35 -9.213 -5.177 2.568 1.00 0.00 H new ATOM 0 HA THR A 35 -10.688 -7.200 3.875 1.00 0.00 H new ATOM 0 HB THR A 35 -8.354 -6.454 4.439 1.00 0.00 H new ATOM 0 HG1 THR A 35 -8.717 -6.612 6.750 1.00 0.00 H new ATOM 0 HG21 THR A 35 -8.071 -4.476 5.888 1.00 0.00 H new ATOM 0 HG22 THR A 35 -8.698 -4.031 4.283 1.00 0.00 H new ATOM 0 HG23 THR A 35 -9.795 -4.084 5.683 1.00 0.00 H new