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 15 CYS SG : rot 161:sc= 0.48 USER MOD Set 1.2: A 18 CYS SG : rot -35:sc= -0.717 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -2.95! C(o=-7!,f=-8.2!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -3.84! C(o=-7!,f=-9.1!) 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+ -160:sc= 1.27 (180deg=0.917) USER MOD Single : A 24 GLN : amide:sc= -0.0499 X(o=-0.05,f=-0.025) USER MOD Single : A 25 LYS NZ :NH3+ -165:sc= -0.0271 (180deg=-0.252) USER MOD Single : A 27 ASN : amide:sc= -1.46 K(o=-1.5,f=-2) USER MOD Single : A 29 THR OG1 : rot 180:sc= -0.262 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 32 GLN : amide:sc= -0.151 K(o=-0.15,f=-2.5!) USER MOD ----------------------------------------------------------------- ATOM 87 N GLU A 10 -10.592 -9.074 -3.895 1.00 0.00 N ATOM 88 CA GLU A 10 -9.154 -9.315 -3.872 1.00 0.00 C ATOM 89 C GLU A 10 -8.401 -8.176 -4.554 1.00 0.00 C ATOM 90 O GLU A 10 -9.004 -7.302 -5.177 1.00 0.00 O ATOM 91 CB GLU A 10 -8.826 -10.642 -4.560 1.00 0.00 C ATOM 92 CG GLU A 10 -9.318 -11.860 -3.797 1.00 0.00 C ATOM 93 CD GLU A 10 -8.419 -12.220 -2.629 1.00 0.00 C ATOM 94 OE1 GLU A 10 -7.215 -12.458 -2.858 1.00 0.00 O ATOM 95 OE2 GLU A 10 -8.921 -12.262 -1.486 1.00 0.00 O ATOM 0 HA GLU A 10 -8.836 -9.366 -2.831 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.269 -10.644 -5.556 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -7.746 -10.717 -4.691 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -10.327 -11.671 -3.429 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -9.381 -12.709 -4.477 1.00 0.00 H new ATOM 102 N LYS A 11 -7.078 -8.193 -4.431 1.00 0.00 N ATOM 103 CA LYS A 11 -6.240 -7.164 -5.035 1.00 0.00 C ATOM 104 C LYS A 11 -5.496 -7.711 -6.249 1.00 0.00 C ATOM 105 O LYS A 11 -4.584 -8.529 -6.131 1.00 0.00 O ATOM 106 CB LYS A 11 -5.239 -6.626 -4.010 1.00 0.00 C ATOM 107 CG LYS A 11 -5.880 -6.192 -2.703 1.00 0.00 C ATOM 108 CD LYS A 11 -4.910 -6.312 -1.539 1.00 0.00 C ATOM 109 CE LYS A 11 -5.377 -5.504 -0.339 1.00 0.00 C ATOM 110 NZ LYS A 11 -4.533 -5.755 0.862 1.00 0.00 N ATOM 0 H LYS A 11 -6.563 -8.909 -3.918 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.887 -6.351 -5.364 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.496 -7.396 -3.802 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.708 -5.779 -4.443 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.221 -5.160 -2.789 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.761 -6.804 -2.508 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.808 -7.360 -1.256 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.923 -5.968 -1.849 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.352 -4.442 -0.584 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.413 -5.755 -0.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.884 -5.186 1.658 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.576 -6.764 1.112 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.548 -5.491 0.656 1.00 0.00 H new ATOM 124 N PRO A 12 -5.892 -7.249 -7.444 1.00 0.00 N ATOM 125 CA PRO A 12 -5.275 -7.677 -8.703 1.00 0.00 C ATOM 126 C PRO A 12 -3.853 -7.149 -8.860 1.00 0.00 C ATOM 127 O PRO A 12 -2.990 -7.820 -9.426 1.00 0.00 O ATOM 128 CB PRO A 12 -6.191 -7.073 -9.771 1.00 0.00 C ATOM 129 CG PRO A 12 -6.822 -5.898 -9.108 1.00 0.00 C ATOM 130 CD PRO A 12 -6.973 -6.272 -7.659 1.00 0.00 C ATOM 0 HA PRO A 12 -5.184 -8.761 -8.764 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.626 -6.773 -10.654 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -6.941 -7.791 -10.101 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.202 -5.008 -9.219 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.790 -5.671 -9.555 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.866 -5.405 -7.007 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.952 -6.705 -7.456 1.00 0.00 H new ATOM 138 N TYR A 13 -3.616 -5.943 -8.356 1.00 0.00 N ATOM 139 CA TYR A 13 -2.298 -5.324 -8.442 1.00 0.00 C ATOM 140 C TYR A 13 -1.371 -5.864 -7.358 1.00 0.00 C ATOM 141 O TYR A 13 -1.686 -5.804 -6.169 1.00 0.00 O ATOM 142 CB TYR A 13 -2.417 -3.805 -8.317 1.00 0.00 C ATOM 143 CG TYR A 13 -3.521 -3.212 -9.163 1.00 0.00 C ATOM 144 CD1 TYR A 13 -4.819 -3.117 -8.679 1.00 0.00 C ATOM 145 CD2 TYR A 13 -3.265 -2.745 -10.447 1.00 0.00 C ATOM 146 CE1 TYR A 13 -5.831 -2.577 -9.449 1.00 0.00 C ATOM 147 CE2 TYR A 13 -4.270 -2.202 -11.223 1.00 0.00 C ATOM 148 CZ TYR A 13 -5.552 -2.120 -10.720 1.00 0.00 C ATOM 149 OH TYR A 13 -6.557 -1.580 -11.489 1.00 0.00 O ATOM 0 H TYR A 13 -4.319 -5.375 -7.884 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.871 -5.570 -9.414 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.593 -3.548 -7.273 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.468 -3.350 -8.602 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.041 -3.471 -7.683 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.263 -2.808 -10.845 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -6.836 -2.513 -9.058 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.053 -1.843 -12.218 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.193 -1.306 -12.357 1.00 0.00 H new ATOM 159 N ARG A 14 -0.225 -6.391 -7.777 1.00 0.00 N ATOM 160 CA ARG A 14 0.750 -6.942 -6.844 1.00 0.00 C ATOM 161 C ARG A 14 2.145 -6.392 -7.126 1.00 0.00 C ATOM 162 O ARG A 14 2.686 -6.573 -8.217 1.00 0.00 O ATOM 163 CB ARG A 14 0.764 -8.469 -6.931 1.00 0.00 C ATOM 164 CG ARG A 14 1.123 -9.151 -5.621 1.00 0.00 C ATOM 165 CD ARG A 14 1.015 -10.664 -5.732 1.00 0.00 C ATOM 166 NE ARG A 14 2.017 -11.219 -6.639 1.00 0.00 N ATOM 167 CZ ARG A 14 1.889 -12.395 -7.244 1.00 0.00 C ATOM 168 NH1 ARG A 14 0.808 -13.135 -7.040 1.00 0.00 N ATOM 169 NH2 ARG A 14 2.844 -12.832 -8.055 1.00 0.00 N ATOM 0 H ARG A 14 0.051 -6.448 -8.757 1.00 0.00 H new ATOM 0 HA ARG A 14 0.459 -6.645 -5.836 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -0.218 -8.815 -7.254 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.477 -8.774 -7.697 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.138 -8.878 -5.334 1.00 0.00 H new ATOM 0 HG3 ARG A 14 0.462 -8.795 -4.831 1.00 0.00 H new ATOM 0 HD2 ARG A 14 1.134 -11.109 -4.744 1.00 0.00 H new ATOM 0 HD3 ARG A 14 0.019 -10.932 -6.085 1.00 0.00 H new ATOM 0 HE ARG A 14 2.861 -10.674 -6.817 1.00 0.00 H new ATOM 0 HH11 ARG A 14 0.072 -12.802 -6.417 1.00 0.00 H new ATOM 0 HH12 ARG A 14 0.712 -14.037 -7.506 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.677 -12.265 -8.214 1.00 0.00 H new ATOM 0 HH22 ARG A 14 2.745 -13.735 -8.519 1.00 0.00 H new ATOM 183 N CYS A 15 2.722 -5.720 -6.136 1.00 0.00 N ATOM 184 CA CYS A 15 4.053 -5.142 -6.277 1.00 0.00 C ATOM 185 C CYS A 15 5.026 -6.157 -6.869 1.00 0.00 C ATOM 186 O CYS A 15 4.874 -7.363 -6.679 1.00 0.00 O ATOM 187 CB CYS A 15 4.568 -4.657 -4.920 1.00 0.00 C ATOM 188 SG CYS A 15 6.353 -4.295 -4.888 1.00 0.00 S ATOM 0 H CYS A 15 2.288 -5.562 -5.226 1.00 0.00 H new ATOM 0 HA CYS A 15 3.983 -4.292 -6.956 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.021 -3.758 -4.636 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.348 -5.415 -4.168 1.00 0.00 H new ATOM 0 HG CYS A 15 6.622 -3.525 -3.875 1.00 0.00 H new ATOM 193 N GLY A 16 6.028 -5.659 -7.588 1.00 0.00 N ATOM 194 CA GLY A 16 7.012 -6.536 -8.197 1.00 0.00 C ATOM 195 C GLY A 16 8.269 -6.665 -7.361 1.00 0.00 C ATOM 196 O GLY A 16 8.931 -7.702 -7.380 1.00 0.00 O ATOM 0 H GLY A 16 6.176 -4.664 -7.760 1.00 0.00 H new ATOM 0 HA2 GLY A 16 6.573 -7.523 -8.343 1.00 0.00 H new ATOM 0 HA3 GLY A 16 7.273 -6.154 -9.184 1.00 0.00 H new ATOM 200 N GLU A 17 8.601 -5.607 -6.626 1.00 0.00 N ATOM 201 CA GLU A 17 9.790 -5.607 -5.782 1.00 0.00 C ATOM 202 C GLU A 17 9.678 -6.662 -4.684 1.00 0.00 C ATOM 203 O GLU A 17 10.390 -7.666 -4.698 1.00 0.00 O ATOM 204 CB GLU A 17 9.999 -4.226 -5.158 1.00 0.00 C ATOM 205 CG GLU A 17 11.425 -3.976 -4.697 1.00 0.00 C ATOM 206 CD GLU A 17 12.444 -4.217 -5.795 1.00 0.00 C ATOM 207 OE1 GLU A 17 12.071 -4.111 -6.982 1.00 0.00 O ATOM 208 OE2 GLU A 17 13.612 -4.511 -5.467 1.00 0.00 O ATOM 0 H GLU A 17 8.064 -4.740 -6.598 1.00 0.00 H new ATOM 0 HA GLU A 17 10.649 -5.849 -6.408 1.00 0.00 H new ATOM 0 HB2 GLU A 17 9.722 -3.462 -5.885 1.00 0.00 H new ATOM 0 HB3 GLU A 17 9.326 -4.115 -4.307 1.00 0.00 H new ATOM 0 HG2 GLU A 17 11.514 -2.949 -4.343 1.00 0.00 H new ATOM 0 HG3 GLU A 17 11.648 -4.625 -3.850 1.00 0.00 H new ATOM 215 N CYS A 18 8.780 -6.425 -3.734 1.00 0.00 N ATOM 216 CA CYS A 18 8.574 -7.352 -2.628 1.00 0.00 C ATOM 217 C CYS A 18 7.496 -8.376 -2.970 1.00 0.00 C ATOM 218 O CYS A 18 7.655 -9.569 -2.715 1.00 0.00 O ATOM 219 CB CYS A 18 8.183 -6.588 -1.361 1.00 0.00 C ATOM 220 SG CYS A 18 6.632 -5.644 -1.510 1.00 0.00 S ATOM 0 H CYS A 18 8.183 -5.598 -3.708 1.00 0.00 H new ATOM 0 HA CYS A 18 9.510 -7.881 -2.451 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.087 -7.296 -0.538 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.989 -5.903 -1.100 1.00 0.00 H new ATOM 0 HG CYS A 18 6.521 -5.179 -2.719 1.00 0.00 H new ATOM 225 N GLY A 19 6.398 -7.901 -3.550 1.00 0.00 N ATOM 226 CA GLY A 19 5.310 -8.788 -3.918 1.00 0.00 C ATOM 227 C GLY A 19 4.013 -8.437 -3.217 1.00 0.00 C ATOM 228 O GLY A 19 3.088 -9.248 -3.162 1.00 0.00 O ATOM 0 H GLY A 19 6.243 -6.918 -3.772 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.159 -8.745 -4.997 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.584 -9.815 -3.675 1.00 0.00 H new ATOM 232 N LYS A 20 3.944 -7.225 -2.676 1.00 0.00 N ATOM 233 CA LYS A 20 2.751 -6.767 -1.973 1.00 0.00 C ATOM 234 C LYS A 20 1.548 -6.729 -2.910 1.00 0.00 C ATOM 235 O LYS A 20 1.639 -7.133 -4.069 1.00 0.00 O ATOM 236 CB LYS A 20 2.989 -5.379 -1.374 1.00 0.00 C ATOM 237 CG LYS A 20 3.493 -5.412 0.058 1.00 0.00 C ATOM 238 CD LYS A 20 3.117 -4.147 0.811 1.00 0.00 C ATOM 239 CE LYS A 20 1.703 -4.227 1.365 1.00 0.00 C ATOM 240 NZ LYS A 20 1.218 -2.902 1.841 1.00 0.00 N ATOM 0 H LYS A 20 4.701 -6.542 -2.711 1.00 0.00 H new ATOM 0 HA LYS A 20 2.540 -7.472 -1.169 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.711 -4.845 -1.992 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.058 -4.813 -1.410 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.077 -6.279 0.571 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.577 -5.530 0.061 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.820 -3.986 1.628 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.200 -3.288 0.145 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.031 -4.604 0.593 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.675 -4.941 2.188 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.426 -3.039 2.501 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.991 -2.404 2.327 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.898 -2.337 1.028 1.00 0.00 H new ATOM 254 N ALA A 21 0.423 -6.239 -2.401 1.00 0.00 N ATOM 255 CA ALA A 21 -0.797 -6.145 -3.194 1.00 0.00 C ATOM 256 C ALA A 21 -1.660 -4.974 -2.737 1.00 0.00 C ATOM 257 O ALA A 21 -1.514 -4.482 -1.618 1.00 0.00 O ATOM 258 CB ALA A 21 -1.582 -7.446 -3.110 1.00 0.00 C ATOM 0 H ALA A 21 0.331 -5.901 -1.443 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.514 -5.970 -4.232 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.490 -7.362 -3.707 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.972 -8.265 -3.492 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.847 -7.645 -2.072 1.00 0.00 H new ATOM 264 N PHE A 22 -2.558 -4.531 -3.611 1.00 0.00 N ATOM 265 CA PHE A 22 -3.444 -3.416 -3.297 1.00 0.00 C ATOM 266 C PHE A 22 -4.668 -3.421 -4.208 1.00 0.00 C ATOM 267 O PHE A 22 -4.566 -3.702 -5.401 1.00 0.00 O ATOM 268 CB PHE A 22 -2.696 -2.088 -3.437 1.00 0.00 C ATOM 269 CG PHE A 22 -1.409 -2.041 -2.664 1.00 0.00 C ATOM 270 CD1 PHE A 22 -0.265 -2.647 -3.159 1.00 0.00 C ATOM 271 CD2 PHE A 22 -1.343 -1.391 -1.442 1.00 0.00 C ATOM 272 CE1 PHE A 22 0.921 -2.605 -2.451 1.00 0.00 C ATOM 273 CE2 PHE A 22 -0.160 -1.346 -0.729 1.00 0.00 C ATOM 274 CZ PHE A 22 0.973 -1.954 -1.234 1.00 0.00 C ATOM 0 H PHE A 22 -2.691 -4.927 -4.542 1.00 0.00 H new ATOM 0 HA PHE A 22 -3.779 -3.530 -2.266 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.484 -1.909 -4.491 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.343 -1.278 -3.100 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.301 -3.158 -4.110 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.226 -0.914 -1.042 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.806 -3.080 -2.849 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.121 -0.836 0.222 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.898 -1.920 -0.678 1.00 0.00 H new ATOM 284 N ALA A 23 -5.826 -3.108 -3.635 1.00 0.00 N ATOM 285 CA ALA A 23 -7.070 -3.075 -4.394 1.00 0.00 C ATOM 286 C ALA A 23 -7.045 -1.967 -5.441 1.00 0.00 C ATOM 287 O ALA A 23 -7.574 -2.128 -6.540 1.00 0.00 O ATOM 288 CB ALA A 23 -8.255 -2.891 -3.457 1.00 0.00 C ATOM 0 H ALA A 23 -5.928 -2.874 -2.648 1.00 0.00 H new ATOM 0 HA ALA A 23 -7.175 -4.028 -4.913 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -9.177 -2.868 -4.037 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -8.292 -3.720 -2.750 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -8.146 -1.953 -2.912 1.00 0.00 H new ATOM 294 N GLN A 24 -6.427 -0.843 -5.092 1.00 0.00 N ATOM 295 CA GLN A 24 -6.335 0.292 -6.003 1.00 0.00 C ATOM 296 C GLN A 24 -4.879 0.652 -6.279 1.00 0.00 C ATOM 297 O GLN A 24 -4.022 0.535 -5.402 1.00 0.00 O ATOM 298 CB GLN A 24 -7.070 1.501 -5.421 1.00 0.00 C ATOM 299 CG GLN A 24 -8.580 1.431 -5.582 1.00 0.00 C ATOM 300 CD GLN A 24 -9.260 0.746 -4.413 1.00 0.00 C ATOM 301 OE1 GLN A 24 -9.220 1.235 -3.283 1.00 0.00 O ATOM 302 NE2 GLN A 24 -9.890 -0.393 -4.678 1.00 0.00 N ATOM 0 H GLN A 24 -5.983 -0.694 -4.186 1.00 0.00 H new ATOM 0 HA GLN A 24 -6.805 0.009 -6.945 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.830 1.586 -4.361 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.703 2.406 -5.905 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -8.977 2.440 -5.688 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.819 0.896 -6.501 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -9.898 -0.762 -5.629 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -10.366 -0.898 -3.931 1.00 0.00 H new ATOM 311 N LYS A 25 -4.605 1.090 -7.503 1.00 0.00 N ATOM 312 CA LYS A 25 -3.252 1.468 -7.896 1.00 0.00 C ATOM 313 C LYS A 25 -2.707 2.562 -6.984 1.00 0.00 C ATOM 314 O LYS A 25 -1.630 2.421 -6.406 1.00 0.00 O ATOM 315 CB LYS A 25 -3.236 1.946 -9.350 1.00 0.00 C ATOM 316 CG LYS A 25 -2.983 0.834 -10.353 1.00 0.00 C ATOM 317 CD LYS A 25 -1.575 0.277 -10.224 1.00 0.00 C ATOM 318 CE LYS A 25 -0.527 1.364 -10.408 1.00 0.00 C ATOM 319 NZ LYS A 25 -0.746 2.139 -11.660 1.00 0.00 N ATOM 0 H LYS A 25 -5.302 1.192 -8.241 1.00 0.00 H new ATOM 0 HA LYS A 25 -2.614 0.589 -7.802 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -4.191 2.420 -9.578 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -2.466 2.709 -9.464 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -3.707 0.034 -10.201 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.134 1.213 -11.364 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.454 -0.185 -9.244 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -1.423 -0.506 -10.967 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -0.551 2.040 -9.553 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.465 0.912 -10.429 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 0.109 2.688 -11.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -0.951 1.485 -12.442 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.549 2.787 -11.531 1.00 0.00 H new ATOM 333 N ALA A 26 -3.458 3.651 -6.859 1.00 0.00 N ATOM 334 CA ALA A 26 -3.051 4.768 -6.015 1.00 0.00 C ATOM 335 C ALA A 26 -2.458 4.273 -4.700 1.00 0.00 C ATOM 336 O ALA A 26 -1.567 4.905 -4.134 1.00 0.00 O ATOM 337 CB ALA A 26 -4.234 5.688 -5.750 1.00 0.00 C ATOM 0 H ALA A 26 -4.352 3.784 -7.332 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.280 5.329 -6.543 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.916 6.517 -5.119 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -4.612 6.076 -6.696 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -5.023 5.130 -5.246 1.00 0.00 H new ATOM 343 N ASN A 27 -2.959 3.140 -4.219 1.00 0.00 N ATOM 344 CA ASN A 27 -2.479 2.562 -2.969 1.00 0.00 C ATOM 345 C ASN A 27 -1.154 1.836 -3.179 1.00 0.00 C ATOM 346 O ASN A 27 -0.295 1.820 -2.297 1.00 0.00 O ATOM 347 CB ASN A 27 -3.518 1.596 -2.397 1.00 0.00 C ATOM 348 CG ASN A 27 -3.221 1.210 -0.961 1.00 0.00 C ATOM 349 OD1 ASN A 27 -2.178 1.568 -0.414 1.00 0.00 O ATOM 350 ND2 ASN A 27 -4.138 0.474 -0.344 1.00 0.00 N ATOM 0 H ASN A 27 -3.697 2.604 -4.676 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.319 3.374 -2.260 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -4.505 2.056 -2.450 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.552 0.697 -3.012 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -3.992 0.183 0.623 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -4.988 0.200 -0.837 1.00 0.00 H new ATOM 357 N LEU A 28 -0.995 1.236 -4.354 1.00 0.00 N ATOM 358 CA LEU A 28 0.226 0.507 -4.681 1.00 0.00 C ATOM 359 C LEU A 28 1.340 1.467 -5.090 1.00 0.00 C ATOM 360 O LEU A 28 2.434 1.442 -4.526 1.00 0.00 O ATOM 361 CB LEU A 28 -0.040 -0.493 -5.808 1.00 0.00 C ATOM 362 CG LEU A 28 1.179 -0.923 -6.625 1.00 0.00 C ATOM 363 CD1 LEU A 28 2.105 -1.790 -5.787 1.00 0.00 C ATOM 364 CD2 LEU A 28 0.744 -1.664 -7.881 1.00 0.00 C ATOM 0 H LEU A 28 -1.695 1.240 -5.095 1.00 0.00 H new ATOM 0 HA LEU A 28 0.546 -0.035 -3.791 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.496 -1.384 -5.376 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.773 -0.058 -6.488 1.00 0.00 H new ATOM 0 HG LEU A 28 1.725 -0.029 -6.925 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.967 -2.086 -6.385 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.443 -1.226 -4.918 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.570 -2.680 -5.456 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.624 -1.963 -8.450 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.175 -2.550 -7.602 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.121 -1.010 -8.492 1.00 0.00 H new ATOM 376 N THR A 29 1.052 2.314 -6.073 1.00 0.00 N ATOM 377 CA THR A 29 2.028 3.283 -6.557 1.00 0.00 C ATOM 378 C THR A 29 2.727 3.984 -5.398 1.00 0.00 C ATOM 379 O THR A 29 3.938 4.202 -5.433 1.00 0.00 O ATOM 380 CB THR A 29 1.368 4.341 -7.460 1.00 0.00 C ATOM 381 OG1 THR A 29 0.904 3.732 -8.670 1.00 0.00 O ATOM 382 CG2 THR A 29 2.349 5.456 -7.792 1.00 0.00 C ATOM 0 H THR A 29 0.151 2.349 -6.550 1.00 0.00 H new ATOM 0 HA THR A 29 2.764 2.728 -7.139 1.00 0.00 H new ATOM 0 HB THR A 29 0.522 4.770 -6.922 1.00 0.00 H new ATOM 0 HG1 THR A 29 0.484 4.411 -9.238 1.00 0.00 H new ATOM 0 HG21 THR A 29 1.861 6.192 -8.431 1.00 0.00 H new ATOM 0 HG22 THR A 29 2.679 5.937 -6.871 1.00 0.00 H new ATOM 0 HG23 THR A 29 3.211 5.039 -8.312 1.00 0.00 H new ATOM 390 N GLN A 30 1.957 4.334 -4.373 1.00 0.00 N ATOM 391 CA GLN A 30 2.504 5.012 -3.204 1.00 0.00 C ATOM 392 C GLN A 30 3.396 4.072 -2.399 1.00 0.00 C ATOM 393 O GLN A 30 4.351 4.507 -1.754 1.00 0.00 O ATOM 394 CB GLN A 30 1.374 5.543 -2.320 1.00 0.00 C ATOM 395 CG GLN A 30 0.664 4.459 -1.525 1.00 0.00 C ATOM 396 CD GLN A 30 -0.010 4.998 -0.278 1.00 0.00 C ATOM 397 OE1 GLN A 30 -0.550 6.105 -0.279 1.00 0.00 O ATOM 398 NE2 GLN A 30 0.016 4.216 0.795 1.00 0.00 N ATOM 0 H GLN A 30 0.953 4.159 -4.328 1.00 0.00 H new ATOM 0 HA GLN A 30 3.108 5.850 -3.551 1.00 0.00 H new ATOM 0 HB2 GLN A 30 1.781 6.281 -1.629 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.646 6.059 -2.946 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -0.082 3.979 -2.158 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.384 3.691 -1.242 1.00 0.00 H new ATOM 0 HE21 GLN A 30 0.475 3.306 0.752 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -0.423 4.525 1.662 1.00 0.00 H new ATOM 407 N HIS A 31 3.079 2.782 -2.440 1.00 0.00 N ATOM 408 CA HIS A 31 3.852 1.781 -1.714 1.00 0.00 C ATOM 409 C HIS A 31 5.240 1.618 -2.326 1.00 0.00 C ATOM 410 O HIS A 31 6.240 1.562 -1.611 1.00 0.00 O ATOM 411 CB HIS A 31 3.120 0.439 -1.718 1.00 0.00 C ATOM 412 CG HIS A 31 4.037 -0.744 -1.678 1.00 0.00 C ATOM 413 ND1 HIS A 31 4.417 -1.363 -0.506 1.00 0.00 N ATOM 414 CD2 HIS A 31 4.650 -1.423 -2.677 1.00 0.00 C ATOM 415 CE1 HIS A 31 5.225 -2.371 -0.785 1.00 0.00 C ATOM 416 NE2 HIS A 31 5.382 -2.429 -2.095 1.00 0.00 N ATOM 0 H HIS A 31 2.292 2.405 -2.968 1.00 0.00 H new ATOM 0 HA HIS A 31 3.965 2.122 -0.685 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.450 0.398 -0.860 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.498 0.376 -2.611 1.00 0.00 H new ATOM 0 HD1 HIS A 31 4.121 -1.086 0.430 1.00 0.00 H new ATOM 0 HD2 HIS A 31 4.577 -1.213 -3.734 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.680 -3.034 -0.064 1.00 0.00 H new ATOM 424 N GLN A 32 5.292 1.542 -3.652 1.00 0.00 N ATOM 425 CA GLN A 32 6.558 1.384 -4.359 1.00 0.00 C ATOM 426 C GLN A 32 7.577 2.417 -3.888 1.00 0.00 C ATOM 427 O GLN A 32 8.781 2.163 -3.897 1.00 0.00 O ATOM 428 CB GLN A 32 6.343 1.514 -5.868 1.00 0.00 C ATOM 429 CG GLN A 32 5.248 0.606 -6.406 1.00 0.00 C ATOM 430 CD GLN A 32 5.490 0.191 -7.844 1.00 0.00 C ATOM 431 OE1 GLN A 32 6.570 0.412 -8.393 1.00 0.00 O ATOM 432 NE2 GLN A 32 4.484 -0.416 -8.462 1.00 0.00 N ATOM 0 H GLN A 32 4.473 1.587 -4.258 1.00 0.00 H new ATOM 0 HA GLN A 32 6.947 0.390 -4.139 1.00 0.00 H new ATOM 0 HB2 GLN A 32 6.094 2.549 -6.104 1.00 0.00 H new ATOM 0 HB3 GLN A 32 7.277 1.286 -6.381 1.00 0.00 H new ATOM 0 HG2 GLN A 32 5.180 -0.285 -5.781 1.00 0.00 H new ATOM 0 HG3 GLN A 32 4.289 1.119 -6.336 1.00 0.00 H new ATOM 0 HE21 GLN A 32 3.606 -0.579 -7.969 1.00 0.00 H new ATOM 0 HE22 GLN A 32 4.589 -0.720 -9.430 1.00 0.00 H new ATOM 441 N ARG A 33 7.085 3.581 -3.477 1.00 0.00 N ATOM 442 CA ARG A 33 7.954 4.653 -3.004 1.00 0.00 C ATOM 443 C ARG A 33 8.988 4.119 -2.017 1.00 0.00 C ATOM 444 O ARG A 33 10.107 4.625 -1.941 1.00 0.00 O ATOM 445 CB ARG A 33 7.125 5.756 -2.344 1.00 0.00 C ATOM 446 CG ARG A 33 6.071 6.357 -3.260 1.00 0.00 C ATOM 447 CD ARG A 33 6.612 7.559 -4.018 1.00 0.00 C ATOM 448 NE ARG A 33 7.197 7.178 -5.302 1.00 0.00 N ATOM 449 CZ ARG A 33 8.069 7.930 -5.963 1.00 0.00 C ATOM 450 NH1 ARG A 33 8.457 9.096 -5.465 1.00 0.00 N ATOM 451 NH2 ARG A 33 8.557 7.516 -7.126 1.00 0.00 N ATOM 0 H ARG A 33 6.090 3.806 -3.462 1.00 0.00 H new ATOM 0 HA ARG A 33 8.479 5.068 -3.864 1.00 0.00 H new ATOM 0 HB2 ARG A 33 6.636 5.350 -1.458 1.00 0.00 H new ATOM 0 HB3 ARG A 33 7.793 6.547 -2.005 1.00 0.00 H new ATOM 0 HG2 ARG A 33 5.730 5.602 -3.968 1.00 0.00 H new ATOM 0 HG3 ARG A 33 5.204 6.657 -2.671 1.00 0.00 H new ATOM 0 HD2 ARG A 33 5.807 8.275 -4.184 1.00 0.00 H new ATOM 0 HD3 ARG A 33 7.365 8.061 -3.411 1.00 0.00 H new ATOM 0 HE ARG A 33 6.920 6.286 -5.712 1.00 0.00 H new ATOM 0 HH11 ARG A 33 8.085 9.418 -4.571 1.00 0.00 H new ATOM 0 HH12 ARG A 33 9.127 9.671 -5.976 1.00 0.00 H new ATOM 0 HH21 ARG A 33 8.262 6.619 -7.513 1.00 0.00 H new ATOM 0 HH22 ARG A 33 9.227 8.095 -7.633 1.00 0.00 H new ATOM 465 N ILE A 34 8.604 3.094 -1.263 1.00 0.00 N ATOM 466 CA ILE A 34 9.498 2.492 -0.281 1.00 0.00 C ATOM 467 C ILE A 34 10.694 1.832 -0.959 1.00 0.00 C ATOM 468 O ILE A 34 11.802 1.828 -0.421 1.00 0.00 O ATOM 469 CB ILE A 34 8.766 1.443 0.577 1.00 0.00 C ATOM 470 CG1 ILE A 34 8.726 0.097 -0.148 1.00 0.00 C ATOM 471 CG2 ILE A 34 7.358 1.917 0.906 1.00 0.00 C ATOM 472 CD1 ILE A 34 8.019 -0.989 0.633 1.00 0.00 C ATOM 0 H ILE A 34 7.681 2.663 -1.313 1.00 0.00 H new ATOM 0 HA ILE A 34 9.848 3.298 0.364 1.00 0.00 H new ATOM 0 HB ILE A 34 9.312 1.314 1.511 1.00 0.00 H new ATOM 0 HG12 ILE A 34 8.228 0.226 -1.109 1.00 0.00 H new ATOM 0 HG13 ILE A 34 9.746 -0.224 -0.359 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.853 1.165 1.513 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.410 2.855 1.459 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.801 2.071 -0.018 1.00 0.00 H new ATOM 0 HD11 ILE A 34 8.029 -1.915 0.059 1.00 0.00 H new ATOM 0 HD12 ILE A 34 8.530 -1.146 1.583 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.988 -0.689 0.821 1.00 0.00 H new ATOM 484 N HIS A 35 10.464 1.277 -2.144 1.00 0.00 N ATOM 485 CA HIS A 35 11.524 0.616 -2.898 1.00 0.00 C ATOM 486 C HIS A 35 12.314 1.627 -3.724 1.00 0.00 C ATOM 487 O HIS A 35 13.546 1.637 -3.700 1.00 0.00 O ATOM 488 CB HIS A 35 10.935 -0.458 -3.813 1.00 0.00 C ATOM 489 CG HIS A 35 10.116 -1.480 -3.086 1.00 0.00 C ATOM 490 ND1 HIS A 35 10.623 -2.271 -2.077 1.00 0.00 N ATOM 491 CD2 HIS A 35 8.818 -1.838 -3.226 1.00 0.00 C ATOM 492 CE1 HIS A 35 9.673 -3.072 -1.628 1.00 0.00 C ATOM 493 NE2 HIS A 35 8.568 -2.829 -2.309 1.00 0.00 N ATOM 0 H HIS A 35 9.553 1.271 -2.603 1.00 0.00 H new ATOM 0 HA HIS A 35 12.202 0.144 -2.187 1.00 0.00 H new ATOM 0 HB2 HIS A 35 10.314 0.022 -4.570 1.00 0.00 H new ATOM 0 HB3 HIS A 35 11.747 -0.961 -4.338 1.00 0.00 H new ATOM 0 HD2 HIS A 35 8.111 -1.422 -3.928 1.00 0.00 H new ATOM 0 HE1 HIS A 35 9.782 -3.801 -0.839 1.00 0.00 H new ATOM 0 HE2 HIS A 35 7.674 -3.301 -2.175 1.00 0.00 H new