USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 204 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 27 ASN : amide:sc= -1.52 K(o=-0.99,f=-4.3!) USER MOD Set 1.2: A 30 GLN : amide:sc= 0.532 K(o=-0.99,f=-3.9!) USER MOD Set 2.1: A 15 CYS SG : rot 120:sc= 0.212 USER MOD Set 2.2: A 18 CYS SG : rot -33:sc= -0.749 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -3.22! X(o=-9!,f=-9) USER MOD Set 2.4: A 35 HIS : no HE2:sc= -5.21! C(o=-9!,f=-10!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -161:sc= -0.0589 (180deg=-0.355) USER MOD Single : A 24 GLN : amide:sc= -0.0553 X(o=-0.055,f=-0.53) USER MOD Single : A 25 LYS NZ :NH3+ -149:sc= -0.031 (180deg=-0.206) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.269 K(o=-0.27,f=-2.5!) USER MOD ----------------------------------------------------------------- ATOM 87 N GLU A 10 -10.553 -8.986 -3.623 1.00 0.00 N ATOM 88 CA GLU A 10 -9.157 -9.338 -3.857 1.00 0.00 C ATOM 89 C GLU A 10 -8.404 -8.176 -4.498 1.00 0.00 C ATOM 90 O GLU A 10 -9.009 -7.224 -4.990 1.00 0.00 O ATOM 91 CB GLU A 10 -9.063 -10.576 -4.751 1.00 0.00 C ATOM 92 CG GLU A 10 -9.179 -11.886 -3.990 1.00 0.00 C ATOM 93 CD GLU A 10 -7.860 -12.329 -3.386 1.00 0.00 C ATOM 94 OE1 GLU A 10 -7.510 -11.828 -2.296 1.00 0.00 O ATOM 95 OE2 GLU A 10 -7.178 -13.174 -4.002 1.00 0.00 O ATOM 0 HA GLU A 10 -8.698 -9.559 -2.893 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.851 -10.531 -5.503 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.112 -10.558 -5.284 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -9.919 -11.777 -3.197 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -9.545 -12.662 -4.663 1.00 0.00 H new ATOM 102 N LYS A 11 -7.078 -8.261 -4.487 1.00 0.00 N ATOM 103 CA LYS A 11 -6.239 -7.219 -5.067 1.00 0.00 C ATOM 104 C LYS A 11 -5.510 -7.733 -6.304 1.00 0.00 C ATOM 105 O LYS A 11 -4.592 -8.548 -6.220 1.00 0.00 O ATOM 106 CB LYS A 11 -5.224 -6.720 -4.035 1.00 0.00 C ATOM 107 CG LYS A 11 -5.854 -6.286 -2.723 1.00 0.00 C ATOM 108 CD LYS A 11 -4.887 -6.441 -1.562 1.00 0.00 C ATOM 109 CE LYS A 11 -5.316 -5.608 -0.364 1.00 0.00 C ATOM 110 NZ LYS A 11 -6.573 -6.123 0.247 1.00 0.00 N ATOM 0 H LYS A 11 -6.561 -9.042 -4.082 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.884 -6.392 -5.364 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.501 -7.511 -3.837 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.671 -5.881 -4.458 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.171 -5.246 -2.797 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.749 -6.879 -2.534 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.828 -7.491 -1.274 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.888 -6.140 -1.877 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.522 -5.609 0.383 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.460 -4.573 -0.674 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.833 -5.529 1.060 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.337 -6.098 -0.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.428 -7.102 0.566 1.00 0.00 H new ATOM 124 N PRO A 12 -5.927 -7.245 -7.482 1.00 0.00 N ATOM 125 CA PRO A 12 -5.326 -7.640 -8.760 1.00 0.00 C ATOM 126 C PRO A 12 -3.910 -7.099 -8.926 1.00 0.00 C ATOM 127 O PRO A 12 -3.051 -7.753 -9.519 1.00 0.00 O ATOM 128 CB PRO A 12 -6.262 -7.018 -9.799 1.00 0.00 C ATOM 129 CG PRO A 12 -6.890 -5.863 -9.100 1.00 0.00 C ATOM 130 CD PRO A 12 -7.017 -6.271 -7.658 1.00 0.00 C ATOM 0 HA PRO A 12 -5.229 -8.722 -8.848 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.713 -6.695 -10.683 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.013 -7.734 -10.134 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.278 -4.967 -9.200 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.866 -5.632 -9.528 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.906 -5.418 -6.988 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.990 -6.715 -7.450 1.00 0.00 H new ATOM 138 N TYR A 13 -3.673 -5.903 -8.399 1.00 0.00 N ATOM 139 CA TYR A 13 -2.361 -5.274 -8.491 1.00 0.00 C ATOM 140 C TYR A 13 -1.427 -5.802 -7.406 1.00 0.00 C ATOM 141 O TYR A 13 -1.733 -5.726 -6.216 1.00 0.00 O ATOM 142 CB TYR A 13 -2.491 -3.755 -8.372 1.00 0.00 C ATOM 143 CG TYR A 13 -3.617 -3.177 -9.201 1.00 0.00 C ATOM 144 CD1 TYR A 13 -4.909 -3.102 -8.696 1.00 0.00 C ATOM 145 CD2 TYR A 13 -3.387 -2.706 -10.487 1.00 0.00 C ATOM 146 CE1 TYR A 13 -5.940 -2.576 -9.450 1.00 0.00 C ATOM 147 CE2 TYR A 13 -4.412 -2.177 -11.248 1.00 0.00 C ATOM 148 CZ TYR A 13 -5.687 -2.115 -10.725 1.00 0.00 C ATOM 149 OH TYR A 13 -6.711 -1.588 -11.478 1.00 0.00 O ATOM 0 H TYR A 13 -4.372 -5.350 -7.904 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.935 -5.520 -9.464 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.650 -3.493 -7.326 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.552 -3.293 -8.677 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.111 -3.461 -7.698 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.390 -2.754 -10.899 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -6.939 -2.526 -9.043 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.216 -1.814 -12.246 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.365 -1.309 -12.351 1.00 0.00 H new ATOM 159 N ARG A 14 -0.284 -6.336 -7.826 1.00 0.00 N ATOM 160 CA ARG A 14 0.695 -6.877 -6.892 1.00 0.00 C ATOM 161 C ARG A 14 2.084 -6.310 -7.172 1.00 0.00 C ATOM 162 O ARG A 14 2.594 -6.410 -8.289 1.00 0.00 O ATOM 163 CB ARG A 14 0.729 -8.403 -6.982 1.00 0.00 C ATOM 164 CG ARG A 14 1.088 -9.083 -5.671 1.00 0.00 C ATOM 165 CD ARG A 14 0.901 -10.590 -5.755 1.00 0.00 C ATOM 166 NE ARG A 14 1.237 -11.254 -4.498 1.00 0.00 N ATOM 167 CZ ARG A 14 2.478 -11.570 -4.144 1.00 0.00 C ATOM 168 NH1 ARG A 14 3.494 -11.284 -4.946 1.00 0.00 N ATOM 169 NH2 ARG A 14 2.704 -12.174 -2.984 1.00 0.00 N ATOM 0 H ARG A 14 -0.014 -6.405 -8.807 1.00 0.00 H new ATOM 0 HA ARG A 14 0.398 -6.586 -5.885 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -0.246 -8.761 -7.312 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.451 -8.698 -7.744 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.123 -8.858 -5.415 1.00 0.00 H new ATOM 0 HG3 ARG A 14 0.467 -8.682 -4.870 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -0.133 -10.813 -6.018 1.00 0.00 H new ATOM 0 HD3 ARG A 14 1.526 -10.989 -6.554 1.00 0.00 H new ATOM 0 HE ARG A 14 0.478 -11.488 -3.858 1.00 0.00 H new ATOM 0 HH11 ARG A 14 3.324 -10.820 -5.838 1.00 0.00 H new ATOM 0 HH12 ARG A 14 4.445 -11.528 -4.671 1.00 0.00 H new ATOM 0 HH21 ARG A 14 1.925 -12.396 -2.364 1.00 0.00 H new ATOM 0 HH22 ARG A 14 3.657 -12.417 -2.712 1.00 0.00 H new ATOM 183 N CYS A 15 2.691 -5.714 -6.152 1.00 0.00 N ATOM 184 CA CYS A 15 4.020 -5.129 -6.287 1.00 0.00 C ATOM 185 C CYS A 15 4.996 -6.133 -6.893 1.00 0.00 C ATOM 186 O CYS A 15 4.805 -7.344 -6.786 1.00 0.00 O ATOM 187 CB CYS A 15 4.534 -4.659 -4.925 1.00 0.00 C ATOM 188 SG CYS A 15 6.324 -4.321 -4.882 1.00 0.00 S ATOM 0 H CYS A 15 2.283 -5.623 -5.221 1.00 0.00 H new ATOM 0 HA CYS A 15 3.947 -4.271 -6.955 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.997 -3.755 -4.638 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.300 -5.418 -4.179 1.00 0.00 H new ATOM 0 HG CYS A 15 6.523 -3.077 -4.561 1.00 0.00 H new ATOM 193 N GLY A 16 6.045 -5.621 -7.529 1.00 0.00 N ATOM 194 CA GLY A 16 7.036 -6.485 -8.142 1.00 0.00 C ATOM 195 C GLY A 16 8.285 -6.628 -7.295 1.00 0.00 C ATOM 196 O GLY A 16 8.928 -7.677 -7.299 1.00 0.00 O ATOM 0 H GLY A 16 6.226 -4.622 -7.631 1.00 0.00 H new ATOM 0 HA2 GLY A 16 6.600 -7.470 -8.310 1.00 0.00 H new ATOM 0 HA3 GLY A 16 7.307 -6.085 -9.119 1.00 0.00 H new ATOM 200 N GLU A 17 8.629 -5.570 -6.567 1.00 0.00 N ATOM 201 CA GLU A 17 9.811 -5.583 -5.713 1.00 0.00 C ATOM 202 C GLU A 17 9.685 -6.645 -4.625 1.00 0.00 C ATOM 203 O GLU A 17 10.418 -7.635 -4.620 1.00 0.00 O ATOM 204 CB GLU A 17 10.022 -4.208 -5.076 1.00 0.00 C ATOM 205 CG GLU A 17 11.467 -3.927 -4.698 1.00 0.00 C ATOM 206 CD GLU A 17 12.441 -4.300 -5.798 1.00 0.00 C ATOM 207 OE1 GLU A 17 12.073 -4.168 -6.985 1.00 0.00 O ATOM 208 OE2 GLU A 17 13.570 -4.722 -5.474 1.00 0.00 O ATOM 0 H GLU A 17 8.107 -4.694 -6.552 1.00 0.00 H new ATOM 0 HA GLU A 17 10.674 -5.825 -6.334 1.00 0.00 H new ATOM 0 HB2 GLU A 17 9.681 -3.439 -5.770 1.00 0.00 H new ATOM 0 HB3 GLU A 17 9.400 -4.131 -4.184 1.00 0.00 H new ATOM 0 HG2 GLU A 17 11.578 -2.868 -4.463 1.00 0.00 H new ATOM 0 HG3 GLU A 17 11.716 -4.482 -3.794 1.00 0.00 H new ATOM 215 N CYS A 18 8.750 -6.433 -3.705 1.00 0.00 N ATOM 216 CA CYS A 18 8.527 -7.370 -2.611 1.00 0.00 C ATOM 217 C CYS A 18 7.441 -8.379 -2.972 1.00 0.00 C ATOM 218 O CYS A 18 7.579 -9.575 -2.715 1.00 0.00 O ATOM 219 CB CYS A 18 8.136 -6.617 -1.338 1.00 0.00 C ATOM 220 SG CYS A 18 6.605 -5.642 -1.492 1.00 0.00 S ATOM 0 H CYS A 18 8.134 -5.620 -3.696 1.00 0.00 H new ATOM 0 HA CYS A 18 9.457 -7.911 -2.434 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.017 -7.335 -0.526 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.952 -5.951 -1.058 1.00 0.00 H new ATOM 0 HG CYS A 18 6.499 -5.190 -2.706 1.00 0.00 H new ATOM 225 N GLY A 19 6.360 -7.888 -3.570 1.00 0.00 N ATOM 226 CA GLY A 19 5.266 -8.760 -3.957 1.00 0.00 C ATOM 227 C GLY A 19 3.966 -8.401 -3.265 1.00 0.00 C ATOM 228 O GLY A 19 3.027 -9.197 -3.239 1.00 0.00 O ATOM 0 H GLY A 19 6.222 -6.902 -3.793 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.126 -8.705 -5.037 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.527 -9.792 -3.721 1.00 0.00 H new ATOM 232 N LYS A 20 3.910 -7.200 -2.700 1.00 0.00 N ATOM 233 CA LYS A 20 2.716 -6.736 -2.003 1.00 0.00 C ATOM 234 C LYS A 20 1.521 -6.680 -2.949 1.00 0.00 C ATOM 235 O LYS A 20 1.644 -6.977 -4.137 1.00 0.00 O ATOM 236 CB LYS A 20 2.962 -5.355 -1.392 1.00 0.00 C ATOM 237 CG LYS A 20 3.452 -5.404 0.045 1.00 0.00 C ATOM 238 CD LYS A 20 3.008 -4.180 0.828 1.00 0.00 C ATOM 239 CE LYS A 20 3.245 -4.356 2.320 1.00 0.00 C ATOM 240 NZ LYS A 20 2.382 -5.425 2.896 1.00 0.00 N ATOM 0 H LYS A 20 4.678 -6.529 -2.711 1.00 0.00 H new ATOM 0 HA LYS A 20 2.492 -7.445 -1.206 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.695 -4.824 -1.999 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.037 -4.779 -1.432 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.073 -6.304 0.529 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.540 -5.470 0.057 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.550 -3.304 0.473 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.949 -3.995 0.646 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.293 -4.601 2.495 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.048 -3.414 2.833 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.325 -5.307 3.928 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.428 -5.359 2.487 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.790 -6.356 2.676 1.00 0.00 H new ATOM 254 N ALA A 21 0.367 -6.295 -2.415 1.00 0.00 N ATOM 255 CA ALA A 21 -0.849 -6.196 -3.213 1.00 0.00 C ATOM 256 C ALA A 21 -1.728 -5.046 -2.734 1.00 0.00 C ATOM 257 O ALA A 21 -1.597 -4.581 -1.601 1.00 0.00 O ATOM 258 CB ALA A 21 -1.619 -7.507 -3.166 1.00 0.00 C ATOM 0 H ALA A 21 0.248 -6.046 -1.433 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.562 -5.993 -4.245 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.525 -7.419 -3.766 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.997 -8.309 -3.564 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.888 -7.734 -2.134 1.00 0.00 H new ATOM 264 N PHE A 22 -2.624 -4.590 -3.603 1.00 0.00 N ATOM 265 CA PHE A 22 -3.524 -3.492 -3.269 1.00 0.00 C ATOM 266 C PHE A 22 -4.746 -3.494 -4.182 1.00 0.00 C ATOM 267 O PHE A 22 -4.647 -3.801 -5.369 1.00 0.00 O ATOM 268 CB PHE A 22 -2.792 -2.153 -3.380 1.00 0.00 C ATOM 269 CG PHE A 22 -1.507 -2.106 -2.605 1.00 0.00 C ATOM 270 CD1 PHE A 22 -0.349 -2.662 -3.125 1.00 0.00 C ATOM 271 CD2 PHE A 22 -1.456 -1.508 -1.356 1.00 0.00 C ATOM 272 CE1 PHE A 22 0.837 -2.620 -2.415 1.00 0.00 C ATOM 273 CE2 PHE A 22 -0.274 -1.463 -0.642 1.00 0.00 C ATOM 274 CZ PHE A 22 0.874 -2.021 -1.171 1.00 0.00 C ATOM 0 H PHE A 22 -2.746 -4.964 -4.544 1.00 0.00 H new ATOM 0 HA PHE A 22 -3.860 -3.630 -2.241 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.581 -1.949 -4.430 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.449 -1.358 -3.027 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.373 -3.134 -4.096 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.350 -1.072 -0.936 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.733 -3.055 -2.833 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.247 -0.992 0.329 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.798 -1.989 -0.613 1.00 0.00 H new ATOM 284 N ALA A 23 -5.899 -3.150 -3.618 1.00 0.00 N ATOM 285 CA ALA A 23 -7.141 -3.110 -4.380 1.00 0.00 C ATOM 286 C ALA A 23 -7.114 -1.990 -5.415 1.00 0.00 C ATOM 287 O ALA A 23 -7.700 -2.113 -6.490 1.00 0.00 O ATOM 288 CB ALA A 23 -8.329 -2.939 -3.445 1.00 0.00 C ATOM 0 H ALA A 23 -5.999 -2.895 -2.635 1.00 0.00 H new ATOM 0 HA ALA A 23 -7.244 -4.057 -4.910 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -9.250 -2.911 -4.028 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -8.367 -3.776 -2.748 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -8.223 -2.008 -2.889 1.00 0.00 H new ATOM 294 N GLN A 24 -6.431 -0.900 -5.083 1.00 0.00 N ATOM 295 CA GLN A 24 -6.330 0.242 -5.984 1.00 0.00 C ATOM 296 C GLN A 24 -4.871 0.586 -6.265 1.00 0.00 C ATOM 297 O GLN A 24 -4.015 0.471 -5.388 1.00 0.00 O ATOM 298 CB GLN A 24 -7.047 1.455 -5.387 1.00 0.00 C ATOM 299 CG GLN A 24 -8.562 1.370 -5.474 1.00 0.00 C ATOM 300 CD GLN A 24 -9.174 0.638 -4.296 1.00 0.00 C ATOM 301 OE1 GLN A 24 -8.801 0.869 -3.146 1.00 0.00 O ATOM 302 NE2 GLN A 24 -10.120 -0.251 -4.578 1.00 0.00 N ATOM 0 H GLN A 24 -5.939 -0.783 -4.197 1.00 0.00 H new ATOM 0 HA GLN A 24 -6.809 -0.027 -6.926 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.757 1.560 -4.342 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.712 2.355 -5.903 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -8.976 2.377 -5.526 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.841 0.862 -6.397 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -10.398 -0.410 -5.546 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -10.569 -0.774 -3.826 1.00 0.00 H new ATOM 311 N LYS A 25 -4.594 1.009 -7.494 1.00 0.00 N ATOM 312 CA LYS A 25 -3.239 1.371 -7.892 1.00 0.00 C ATOM 313 C LYS A 25 -2.688 2.479 -6.999 1.00 0.00 C ATOM 314 O LYS A 25 -1.599 2.354 -6.441 1.00 0.00 O ATOM 315 CB LYS A 25 -3.218 1.822 -9.354 1.00 0.00 C ATOM 316 CG LYS A 25 -2.967 0.691 -10.336 1.00 0.00 C ATOM 317 CD LYS A 25 -1.573 0.109 -10.171 1.00 0.00 C ATOM 318 CE LYS A 25 -0.504 1.186 -10.268 1.00 0.00 C ATOM 319 NZ LYS A 25 -0.664 2.017 -11.493 1.00 0.00 N ATOM 0 H LYS A 25 -5.291 1.110 -8.232 1.00 0.00 H new ATOM 0 HA LYS A 25 -2.607 0.490 -7.781 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -4.170 2.295 -9.593 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -2.445 2.580 -9.481 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -3.710 -0.093 -10.187 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.091 1.058 -11.355 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.499 -0.393 -9.206 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -1.400 -0.647 -10.937 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -0.552 1.825 -9.387 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.482 0.720 -10.271 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 0.269 2.345 -11.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -1.108 1.449 -12.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.265 2.838 -11.279 1.00 0.00 H new ATOM 333 N ALA A 26 -3.448 3.561 -6.870 1.00 0.00 N ATOM 334 CA ALA A 26 -3.036 4.689 -6.042 1.00 0.00 C ATOM 335 C ALA A 26 -2.431 4.212 -4.726 1.00 0.00 C ATOM 336 O ALA A 26 -1.559 4.869 -4.160 1.00 0.00 O ATOM 337 CB ALA A 26 -4.219 5.610 -5.779 1.00 0.00 C ATOM 0 H ALA A 26 -4.352 3.681 -7.328 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.270 5.245 -6.583 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.897 6.448 -5.160 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -4.605 5.986 -6.726 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -5.003 5.057 -5.262 1.00 0.00 H new ATOM 343 N ASN A 27 -2.902 3.066 -4.245 1.00 0.00 N ATOM 344 CA ASN A 27 -2.408 2.502 -2.994 1.00 0.00 C ATOM 345 C ASN A 27 -1.081 1.780 -3.209 1.00 0.00 C ATOM 346 O ASN A 27 -0.219 1.767 -2.330 1.00 0.00 O ATOM 347 CB ASN A 27 -3.437 1.536 -2.404 1.00 0.00 C ATOM 348 CG ASN A 27 -3.115 1.151 -0.973 1.00 0.00 C ATOM 349 OD1 ASN A 27 -2.052 1.489 -0.452 1.00 0.00 O ATOM 350 ND2 ASN A 27 -4.034 0.439 -0.331 1.00 0.00 N ATOM 0 H ASN A 27 -3.625 2.510 -4.702 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.246 3.322 -2.294 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -4.425 1.995 -2.440 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.481 0.637 -3.018 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -3.873 0.150 0.634 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -4.901 0.181 -0.803 1.00 0.00 H new ATOM 357 N LEU A 28 -0.924 1.181 -4.384 1.00 0.00 N ATOM 358 CA LEU A 28 0.298 0.457 -4.717 1.00 0.00 C ATOM 359 C LEU A 28 1.413 1.421 -5.108 1.00 0.00 C ATOM 360 O LEU A 28 2.532 1.334 -4.600 1.00 0.00 O ATOM 361 CB LEU A 28 0.036 -0.528 -5.857 1.00 0.00 C ATOM 362 CG LEU A 28 1.255 -0.934 -6.686 1.00 0.00 C ATOM 363 CD1 LEU A 28 2.187 -1.817 -5.870 1.00 0.00 C ATOM 364 CD2 LEU A 28 0.821 -1.648 -7.959 1.00 0.00 C ATOM 0 H LEU A 28 -1.628 1.182 -5.122 1.00 0.00 H new ATOM 0 HA LEU A 28 0.615 -0.096 -3.833 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.409 -1.430 -5.436 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.704 -0.090 -6.526 1.00 0.00 H new ATOM 0 HG LEU A 28 1.796 -0.030 -6.966 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.048 -2.096 -6.477 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.525 -1.272 -4.988 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.656 -2.717 -5.559 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.702 -1.930 -8.536 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.256 -2.543 -7.699 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.195 -0.983 -8.554 1.00 0.00 H new ATOM 376 N THR A 29 1.100 2.343 -6.013 1.00 0.00 N ATOM 377 CA THR A 29 2.075 3.325 -6.472 1.00 0.00 C ATOM 378 C THR A 29 2.740 4.031 -5.296 1.00 0.00 C ATOM 379 O THR A 29 3.950 4.254 -5.299 1.00 0.00 O ATOM 380 CB THR A 29 1.422 4.379 -7.387 1.00 0.00 C ATOM 381 OG1 THR A 29 1.003 3.771 -8.613 1.00 0.00 O ATOM 382 CG2 THR A 29 2.392 5.513 -7.683 1.00 0.00 C ATOM 0 H THR A 29 0.179 2.430 -6.443 1.00 0.00 H new ATOM 0 HA THR A 29 2.830 2.780 -7.039 1.00 0.00 H new ATOM 0 HB THR A 29 0.554 4.789 -6.871 1.00 0.00 H new ATOM 0 HG1 THR A 29 0.588 4.447 -9.188 1.00 0.00 H new ATOM 0 HG21 THR A 29 1.909 6.245 -8.331 1.00 0.00 H new ATOM 0 HG22 THR A 29 2.687 5.993 -6.750 1.00 0.00 H new ATOM 0 HG23 THR A 29 3.276 5.115 -8.181 1.00 0.00 H new ATOM 390 N GLN A 30 1.941 4.379 -4.293 1.00 0.00 N ATOM 391 CA GLN A 30 2.454 5.060 -3.110 1.00 0.00 C ATOM 392 C GLN A 30 3.338 4.130 -2.287 1.00 0.00 C ATOM 393 O GLN A 30 4.165 4.582 -1.493 1.00 0.00 O ATOM 394 CB GLN A 30 1.298 5.577 -2.251 1.00 0.00 C ATOM 395 CG GLN A 30 0.593 4.486 -1.461 1.00 0.00 C ATOM 396 CD GLN A 30 -0.222 5.036 -0.307 1.00 0.00 C ATOM 397 OE1 GLN A 30 -0.034 6.178 0.112 1.00 0.00 O ATOM 398 NE2 GLN A 30 -1.133 4.223 0.215 1.00 0.00 N ATOM 0 H GLN A 30 0.937 4.201 -4.276 1.00 0.00 H new ATOM 0 HA GLN A 30 3.057 5.905 -3.442 1.00 0.00 H new ATOM 0 HB2 GLN A 30 1.678 6.328 -1.558 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.573 6.075 -2.894 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -0.061 3.925 -2.128 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.334 3.785 -1.076 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -1.255 3.284 -0.164 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -1.710 4.538 0.995 1.00 0.00 H new ATOM 407 N HIS A 31 3.159 2.827 -2.480 1.00 0.00 N ATOM 408 CA HIS A 31 3.942 1.832 -1.755 1.00 0.00 C ATOM 409 C HIS A 31 5.317 1.653 -2.392 1.00 0.00 C ATOM 410 O HIS A 31 6.329 1.585 -1.695 1.00 0.00 O ATOM 411 CB HIS A 31 3.202 0.494 -1.725 1.00 0.00 C ATOM 412 CG HIS A 31 4.114 -0.693 -1.683 1.00 0.00 C ATOM 413 ND1 HIS A 31 4.539 -1.275 -0.507 1.00 0.00 N ATOM 414 CD2 HIS A 31 4.681 -1.410 -2.681 1.00 0.00 C ATOM 415 CE1 HIS A 31 5.329 -2.296 -0.784 1.00 0.00 C ATOM 416 NE2 HIS A 31 5.432 -2.400 -2.097 1.00 0.00 N ATOM 0 H HIS A 31 2.479 2.436 -3.132 1.00 0.00 H new ATOM 0 HA HIS A 31 4.078 2.186 -0.733 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.547 0.470 -0.854 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.564 0.421 -2.606 1.00 0.00 H new ATOM 0 HD2 HIS A 31 4.564 -1.236 -3.740 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.810 -2.937 -0.060 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.980 -3.101 -2.595 1.00 0.00 H new ATOM 424 N GLN A 32 5.344 1.576 -3.718 1.00 0.00 N ATOM 425 CA GLN A 32 6.594 1.403 -4.448 1.00 0.00 C ATOM 426 C GLN A 32 7.629 2.432 -4.005 1.00 0.00 C ATOM 427 O GLN A 32 8.832 2.173 -4.044 1.00 0.00 O ATOM 428 CB GLN A 32 6.352 1.521 -5.953 1.00 0.00 C ATOM 429 CG GLN A 32 5.232 0.627 -6.461 1.00 0.00 C ATOM 430 CD GLN A 32 5.439 0.191 -7.898 1.00 0.00 C ATOM 431 OE1 GLN A 32 6.516 0.376 -8.466 1.00 0.00 O ATOM 432 NE2 GLN A 32 4.406 -0.393 -8.494 1.00 0.00 N ATOM 0 H GLN A 32 4.514 1.631 -4.309 1.00 0.00 H new ATOM 0 HA GLN A 32 6.979 0.408 -4.227 1.00 0.00 H new ATOM 0 HB2 GLN A 32 6.116 2.557 -6.195 1.00 0.00 H new ATOM 0 HB3 GLN A 32 7.272 1.272 -6.481 1.00 0.00 H new ATOM 0 HG2 GLN A 32 5.159 -0.255 -5.825 1.00 0.00 H new ATOM 0 HG3 GLN A 32 4.283 1.158 -6.379 1.00 0.00 H new ATOM 0 HE21 GLN A 32 3.532 -0.526 -7.985 1.00 0.00 H new ATOM 0 HE22 GLN A 32 4.487 -0.709 -9.461 1.00 0.00 H new ATOM 441 N ARG A 33 7.153 3.600 -3.585 1.00 0.00 N ATOM 442 CA ARG A 33 8.038 4.669 -3.137 1.00 0.00 C ATOM 443 C ARG A 33 9.001 4.164 -2.067 1.00 0.00 C ATOM 444 O ARG A 33 10.083 4.722 -1.879 1.00 0.00 O ATOM 445 CB ARG A 33 7.220 5.841 -2.591 1.00 0.00 C ATOM 446 CG ARG A 33 6.000 6.177 -3.433 1.00 0.00 C ATOM 447 CD ARG A 33 5.497 7.583 -3.147 1.00 0.00 C ATOM 448 NE ARG A 33 4.515 7.604 -2.066 1.00 0.00 N ATOM 449 CZ ARG A 33 3.817 8.683 -1.728 1.00 0.00 C ATOM 450 NH1 ARG A 33 3.993 9.822 -2.382 1.00 0.00 N ATOM 451 NH2 ARG A 33 2.941 8.623 -0.733 1.00 0.00 N ATOM 0 H ARG A 33 6.160 3.830 -3.546 1.00 0.00 H new ATOM 0 HA ARG A 33 8.620 5.009 -3.994 1.00 0.00 H new ATOM 0 HB2 ARG A 33 6.897 5.607 -1.577 1.00 0.00 H new ATOM 0 HB3 ARG A 33 7.860 6.721 -2.527 1.00 0.00 H new ATOM 0 HG2 ARG A 33 6.250 6.087 -4.490 1.00 0.00 H new ATOM 0 HG3 ARG A 33 5.207 5.457 -3.230 1.00 0.00 H new ATOM 0 HD2 ARG A 33 6.339 8.223 -2.884 1.00 0.00 H new ATOM 0 HD3 ARG A 33 5.051 7.999 -4.050 1.00 0.00 H new ATOM 0 HE ARG A 33 4.356 6.743 -1.542 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.666 9.872 -3.147 1.00 0.00 H new ATOM 0 HH12 ARG A 33 3.456 10.649 -2.120 1.00 0.00 H new ATOM 0 HH21 ARG A 33 2.803 7.748 -0.227 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.406 9.452 -0.474 1.00 0.00 H new ATOM 465 N ILE A 34 8.601 3.107 -1.369 1.00 0.00 N ATOM 466 CA ILE A 34 9.430 2.527 -0.319 1.00 0.00 C ATOM 467 C ILE A 34 10.687 1.888 -0.900 1.00 0.00 C ATOM 468 O ILE A 34 11.758 1.937 -0.294 1.00 0.00 O ATOM 469 CB ILE A 34 8.656 1.469 0.489 1.00 0.00 C ATOM 470 CG1 ILE A 34 8.596 0.149 -0.283 1.00 0.00 C ATOM 471 CG2 ILE A 34 7.254 1.966 0.807 1.00 0.00 C ATOM 472 CD1 ILE A 34 7.931 -0.971 0.485 1.00 0.00 C ATOM 0 H ILE A 34 7.708 2.635 -1.511 1.00 0.00 H new ATOM 0 HA ILE A 34 9.715 3.343 0.345 1.00 0.00 H new ATOM 0 HB ILE A 34 9.181 1.296 1.428 1.00 0.00 H new ATOM 0 HG12 ILE A 34 8.057 0.308 -1.217 1.00 0.00 H new ATOM 0 HG13 ILE A 34 9.609 -0.154 -0.547 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.720 1.207 1.378 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.317 2.883 1.392 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.719 2.164 -0.122 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.924 -1.875 -0.123 1.00 0.00 H new ATOM 0 HD12 ILE A 34 8.482 -1.158 1.407 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.906 -0.688 0.726 1.00 0.00 H new ATOM 484 N HIS A 35 10.549 1.291 -2.079 1.00 0.00 N ATOM 485 CA HIS A 35 11.675 0.644 -2.744 1.00 0.00 C ATOM 486 C HIS A 35 12.522 1.666 -3.496 1.00 0.00 C ATOM 487 O HIS A 35 13.367 1.305 -4.316 1.00 0.00 O ATOM 488 CB HIS A 35 11.175 -0.431 -3.710 1.00 0.00 C ATOM 489 CG HIS A 35 10.275 -1.442 -3.067 1.00 0.00 C ATOM 490 ND1 HIS A 35 10.669 -2.236 -2.011 1.00 0.00 N ATOM 491 CD2 HIS A 35 8.994 -1.785 -3.337 1.00 0.00 C ATOM 492 CE1 HIS A 35 9.669 -3.024 -1.659 1.00 0.00 C ATOM 493 NE2 HIS A 35 8.641 -2.770 -2.448 1.00 0.00 N ATOM 0 H HIS A 35 9.670 1.242 -2.594 1.00 0.00 H new ATOM 0 HA HIS A 35 12.296 0.175 -1.980 1.00 0.00 H new ATOM 0 HB2 HIS A 35 10.641 0.049 -4.530 1.00 0.00 H new ATOM 0 HB3 HIS A 35 12.033 -0.944 -4.145 1.00 0.00 H new ATOM 0 HD1 HIS A 35 11.589 -2.218 -1.570 1.00 0.00 H new ATOM 0 HD2 HIS A 35 8.366 -1.363 -4.108 1.00 0.00 H new ATOM 0 HE1 HIS A 35 9.689 -3.752 -0.862 1.00 0.00 H new