USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 200 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 12 CYS SG : rot -165:sc= 0.26 USER MOD Set 1.2: A 15 CYS SG : rot -95:sc= -2.43 USER MOD Set 1.3: A 28 HIS : no HE2:sc= -2.31 K(o=-4.3,f=-9.7) USER MOD Set 1.4: A 32 HIS : no HE2:sc= 0.195 K(o=-4.3,f=-12) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0464) USER MOD Single : A 14 GLN : amide:sc= -0.174 K(o=-0.17,f=-2.1!) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot -110:sc= -0.472 USER MOD Single : A 22 LYS NZ :NH3+ 144:sc= -0.695 (180deg=-1.79!) USER MOD Single : A 24 ASN : amide:sc= -3.07 X(o=-3.1,f=-2.7) USER MOD Single : A 26 ASN : amide:sc= -0.123 K(o=-0.12,f=-1.9!) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 88 N PRO A 9 -8.465 -8.475 -6.452 1.00 0.00 N ATOM 89 CA PRO A 9 -8.287 -8.266 -7.892 1.00 0.00 C ATOM 90 C PRO A 9 -7.120 -7.334 -8.202 1.00 0.00 C ATOM 91 O PRO A 9 -6.264 -7.650 -9.028 1.00 0.00 O ATOM 92 CB PRO A 9 -9.610 -7.630 -8.325 1.00 0.00 C ATOM 93 CG PRO A 9 -10.135 -6.973 -7.095 1.00 0.00 C ATOM 94 CD PRO A 9 -9.689 -7.833 -5.945 1.00 0.00 C ATOM 0 HA PRO A 9 -8.055 -9.195 -8.413 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -9.458 -6.907 -9.126 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -10.306 -8.380 -8.701 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -9.747 -5.959 -6.998 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -11.222 -6.896 -7.127 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -9.491 -7.239 -5.053 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -10.447 -8.569 -5.676 1.00 0.00 H new ATOM 102 N TYR A 10 -7.093 -6.186 -7.535 1.00 0.00 N ATOM 103 CA TYR A 10 -6.032 -5.207 -7.741 1.00 0.00 C ATOM 104 C TYR A 10 -4.717 -5.694 -7.140 1.00 0.00 C ATOM 105 O TYR A 10 -4.658 -6.075 -5.971 1.00 0.00 O ATOM 106 CB TYR A 10 -6.422 -3.864 -7.123 1.00 0.00 C ATOM 107 CG TYR A 10 -7.763 -3.347 -7.593 1.00 0.00 C ATOM 108 CD1 TYR A 10 -7.862 -2.534 -8.715 1.00 0.00 C ATOM 109 CD2 TYR A 10 -8.932 -3.672 -6.915 1.00 0.00 C ATOM 110 CE1 TYR A 10 -9.085 -2.059 -9.148 1.00 0.00 C ATOM 111 CE2 TYR A 10 -10.159 -3.202 -7.341 1.00 0.00 C ATOM 112 CZ TYR A 10 -10.230 -2.396 -8.458 1.00 0.00 C ATOM 113 OH TYR A 10 -11.451 -1.926 -8.885 1.00 0.00 O ATOM 0 H TYR A 10 -7.794 -5.910 -6.847 1.00 0.00 H new ATOM 0 HA TYR A 10 -5.894 -5.079 -8.815 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -6.441 -3.965 -6.038 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -5.654 -3.128 -7.361 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -6.967 -2.269 -9.258 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -8.880 -4.303 -6.040 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -9.144 -1.427 -10.022 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -11.058 -3.464 -6.802 1.00 0.00 H new ATOM 0 HH TYR A 10 -12.155 -2.257 -8.289 1.00 0.00 H new ATOM 123 N LYS A 11 -3.663 -5.678 -7.949 1.00 0.00 N ATOM 124 CA LYS A 11 -2.347 -6.115 -7.499 1.00 0.00 C ATOM 125 C LYS A 11 -1.308 -5.019 -7.710 1.00 0.00 C ATOM 126 O LYS A 11 -1.423 -4.209 -8.631 1.00 0.00 O ATOM 127 CB LYS A 11 -1.925 -7.383 -8.246 1.00 0.00 C ATOM 128 CG LYS A 11 -2.417 -8.664 -7.596 1.00 0.00 C ATOM 129 CD LYS A 11 -3.895 -8.894 -7.865 1.00 0.00 C ATOM 130 CE LYS A 11 -4.231 -10.377 -7.902 1.00 0.00 C ATOM 131 NZ LYS A 11 -3.766 -11.019 -9.163 1.00 0.00 N ATOM 0 H LYS A 11 -3.695 -5.367 -8.920 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.409 -6.332 -6.433 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.303 -7.336 -9.267 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.837 -7.412 -8.309 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.842 -9.509 -7.974 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.245 -8.617 -6.521 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.487 -8.405 -7.091 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.169 -8.434 -8.814 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.770 -10.875 -7.049 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.309 -10.508 -7.804 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.171 -11.974 -9.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.074 -10.449 -9.977 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.728 -11.083 -9.158 1.00 0.00 H new ATOM 145 N CYS A 12 -0.293 -4.998 -6.852 1.00 0.00 N ATOM 146 CA CYS A 12 0.767 -4.002 -6.944 1.00 0.00 C ATOM 147 C CYS A 12 1.841 -4.441 -7.935 1.00 0.00 C ATOM 148 O CYS A 12 2.428 -5.517 -7.815 1.00 0.00 O ATOM 149 CB CYS A 12 1.393 -3.763 -5.569 1.00 0.00 C ATOM 150 SG CYS A 12 2.599 -2.399 -5.527 1.00 0.00 S ATOM 0 H CYS A 12 -0.183 -5.661 -6.084 1.00 0.00 H new ATOM 0 HA CYS A 12 0.326 -3.071 -7.301 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.599 -3.554 -4.852 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.885 -4.679 -5.242 1.00 0.00 H new ATOM 0 HG CYS A 12 3.292 -2.467 -4.429 1.00 0.00 H new ATOM 155 N PRO A 13 2.106 -3.590 -8.937 1.00 0.00 N ATOM 156 CA PRO A 13 3.111 -3.868 -9.967 1.00 0.00 C ATOM 157 C PRO A 13 4.533 -3.818 -9.418 1.00 0.00 C ATOM 158 O PRO A 13 5.493 -4.108 -10.131 1.00 0.00 O ATOM 159 CB PRO A 13 2.892 -2.748 -10.988 1.00 0.00 C ATOM 160 CG PRO A 13 2.282 -1.637 -10.206 1.00 0.00 C ATOM 161 CD PRO A 13 1.445 -2.290 -9.141 1.00 0.00 C ATOM 0 HA PRO A 13 3.002 -4.870 -10.383 1.00 0.00 H new ATOM 0 HB2 PRO A 13 3.832 -2.440 -11.446 1.00 0.00 H new ATOM 0 HB3 PRO A 13 2.235 -3.071 -11.795 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.051 -1.003 -9.764 1.00 0.00 H new ATOM 0 HG3 PRO A 13 1.672 -0.999 -10.845 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.428 -1.700 -8.225 1.00 0.00 H new ATOM 0 HD3 PRO A 13 0.410 -2.411 -9.461 1.00 0.00 H new ATOM 169 N GLN A 14 4.659 -3.448 -8.148 1.00 0.00 N ATOM 170 CA GLN A 14 5.965 -3.360 -7.505 1.00 0.00 C ATOM 171 C GLN A 14 6.187 -4.537 -6.561 1.00 0.00 C ATOM 172 O GLN A 14 7.107 -5.334 -6.752 1.00 0.00 O ATOM 173 CB GLN A 14 6.090 -2.044 -6.735 1.00 0.00 C ATOM 174 CG GLN A 14 5.867 -0.811 -7.597 1.00 0.00 C ATOM 175 CD GLN A 14 7.148 -0.298 -8.224 1.00 0.00 C ATOM 176 OE1 GLN A 14 8.247 -0.638 -7.786 1.00 0.00 O ATOM 177 NE2 GLN A 14 7.013 0.526 -9.257 1.00 0.00 N ATOM 0 H GLN A 14 3.874 -3.205 -7.544 1.00 0.00 H new ATOM 0 HA GLN A 14 6.728 -3.392 -8.283 1.00 0.00 H new ATOM 0 HB2 GLN A 14 5.369 -2.041 -5.918 1.00 0.00 H new ATOM 0 HB3 GLN A 14 7.081 -1.988 -6.286 1.00 0.00 H new ATOM 0 HG2 GLN A 14 5.151 -1.047 -8.384 1.00 0.00 H new ATOM 0 HG3 GLN A 14 5.424 -0.023 -6.989 1.00 0.00 H new ATOM 0 HE21 GLN A 14 6.082 0.781 -9.587 1.00 0.00 H new ATOM 0 HE22 GLN A 14 7.840 0.903 -9.720 1.00 0.00 H new ATOM 186 N CYS A 15 5.341 -4.641 -5.542 1.00 0.00 N ATOM 187 CA CYS A 15 5.444 -5.720 -4.568 1.00 0.00 C ATOM 188 C CYS A 15 4.213 -6.620 -4.619 1.00 0.00 C ATOM 189 O CYS A 15 3.339 -6.445 -5.468 1.00 0.00 O ATOM 190 CB CYS A 15 5.613 -5.148 -3.159 1.00 0.00 C ATOM 191 SG CYS A 15 4.095 -4.418 -2.466 1.00 0.00 S ATOM 0 H CYS A 15 4.575 -3.990 -5.369 1.00 0.00 H new ATOM 0 HA CYS A 15 6.320 -6.319 -4.818 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.958 -5.941 -2.495 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.393 -4.387 -3.178 1.00 0.00 H new ATOM 0 HG CYS A 15 4.087 -3.138 -2.691 1.00 0.00 H new ATOM 196 N SER A 16 4.152 -7.583 -3.705 1.00 0.00 N ATOM 197 CA SER A 16 3.030 -8.512 -3.648 1.00 0.00 C ATOM 198 C SER A 16 1.868 -7.914 -2.861 1.00 0.00 C ATOM 199 O SER A 16 1.145 -8.625 -2.162 1.00 0.00 O ATOM 200 CB SER A 16 3.466 -9.833 -3.011 1.00 0.00 C ATOM 201 OG SER A 16 3.988 -9.623 -1.710 1.00 0.00 O ATOM 0 H SER A 16 4.866 -7.740 -2.994 1.00 0.00 H new ATOM 0 HA SER A 16 2.695 -8.701 -4.668 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.616 -10.514 -2.960 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.220 -10.311 -3.636 1.00 0.00 H new ATOM 0 HG SER A 16 4.258 -10.482 -1.323 1.00 0.00 H new ATOM 207 N TYR A 17 1.695 -6.602 -2.979 1.00 0.00 N ATOM 208 CA TYR A 17 0.623 -5.907 -2.277 1.00 0.00 C ATOM 209 C TYR A 17 -0.668 -5.933 -3.091 1.00 0.00 C ATOM 210 O TYR A 17 -0.712 -5.449 -4.221 1.00 0.00 O ATOM 211 CB TYR A 17 1.028 -4.460 -1.990 1.00 0.00 C ATOM 212 CG TYR A 17 -0.113 -3.597 -1.501 1.00 0.00 C ATOM 213 CD1 TYR A 17 -0.987 -2.994 -2.398 1.00 0.00 C ATOM 214 CD2 TYR A 17 -0.318 -3.384 -0.144 1.00 0.00 C ATOM 215 CE1 TYR A 17 -2.031 -2.204 -1.957 1.00 0.00 C ATOM 216 CE2 TYR A 17 -1.360 -2.596 0.306 1.00 0.00 C ATOM 217 CZ TYR A 17 -2.213 -2.009 -0.604 1.00 0.00 C ATOM 218 OH TYR A 17 -3.252 -1.223 -0.159 1.00 0.00 O ATOM 0 H TYR A 17 2.283 -5.999 -3.554 1.00 0.00 H new ATOM 0 HA TYR A 17 0.447 -6.423 -1.333 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.822 -4.455 -1.243 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.442 -4.021 -2.898 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -0.847 -3.146 -3.458 1.00 0.00 H new ATOM 0 HD2 TYR A 17 0.348 -3.842 0.572 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -2.700 -1.742 -2.667 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -1.505 -2.441 1.365 1.00 0.00 H new ATOM 0 HH TYR A 17 -3.240 -1.189 0.820 1.00 0.00 H new ATOM 228 N ALA A 18 -1.717 -6.501 -2.505 1.00 0.00 N ATOM 229 CA ALA A 18 -3.010 -6.589 -3.172 1.00 0.00 C ATOM 230 C ALA A 18 -4.090 -5.866 -2.375 1.00 0.00 C ATOM 231 O ALA A 18 -4.137 -5.961 -1.148 1.00 0.00 O ATOM 232 CB ALA A 18 -3.395 -8.045 -3.387 1.00 0.00 C ATOM 0 H ALA A 18 -1.697 -6.907 -1.570 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.924 -6.100 -4.143 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.363 -8.096 -3.886 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.642 -8.533 -4.006 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.457 -8.551 -2.424 1.00 0.00 H new ATOM 238 N SER A 19 -4.955 -5.143 -3.078 1.00 0.00 N ATOM 239 CA SER A 19 -6.032 -4.400 -2.435 1.00 0.00 C ATOM 240 C SER A 19 -7.361 -4.650 -3.140 1.00 0.00 C ATOM 241 O SER A 19 -7.396 -4.972 -4.327 1.00 0.00 O ATOM 242 CB SER A 19 -5.717 -2.903 -2.432 1.00 0.00 C ATOM 243 OG SER A 19 -6.860 -2.142 -2.082 1.00 0.00 O ATOM 0 H SER A 19 -4.931 -5.056 -4.094 1.00 0.00 H new ATOM 0 HA SER A 19 -6.116 -4.748 -1.406 1.00 0.00 H new ATOM 0 HB2 SER A 19 -4.911 -2.699 -1.727 1.00 0.00 H new ATOM 0 HB3 SER A 19 -5.363 -2.601 -3.418 1.00 0.00 H new ATOM 0 HG SER A 19 -7.175 -1.646 -2.866 1.00 0.00 H new ATOM 249 N ALA A 20 -8.455 -4.499 -2.400 1.00 0.00 N ATOM 250 CA ALA A 20 -9.787 -4.706 -2.954 1.00 0.00 C ATOM 251 C ALA A 20 -10.316 -3.431 -3.601 1.00 0.00 C ATOM 252 O ALA A 20 -11.202 -3.479 -4.456 1.00 0.00 O ATOM 253 CB ALA A 20 -10.741 -5.184 -1.869 1.00 0.00 C ATOM 0 H ALA A 20 -8.445 -4.234 -1.415 1.00 0.00 H new ATOM 0 HA ALA A 20 -9.718 -5.473 -3.726 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -11.732 -5.335 -2.297 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -10.378 -6.124 -1.454 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -10.797 -4.436 -1.078 1.00 0.00 H new ATOM 259 N ILE A 21 -9.769 -2.292 -3.189 1.00 0.00 N ATOM 260 CA ILE A 21 -10.187 -1.005 -3.730 1.00 0.00 C ATOM 261 C ILE A 21 -9.050 -0.335 -4.494 1.00 0.00 C ATOM 262 O ILE A 21 -7.967 -0.116 -3.951 1.00 0.00 O ATOM 263 CB ILE A 21 -10.672 -0.057 -2.617 1.00 0.00 C ATOM 264 CG1 ILE A 21 -11.871 -0.665 -1.886 1.00 0.00 C ATOM 265 CG2 ILE A 21 -11.033 1.302 -3.199 1.00 0.00 C ATOM 266 CD1 ILE A 21 -12.099 -0.081 -0.510 1.00 0.00 C ATOM 0 H ILE A 21 -9.036 -2.235 -2.482 1.00 0.00 H new ATOM 0 HA ILE A 21 -11.013 -1.203 -4.413 1.00 0.00 H new ATOM 0 HB ILE A 21 -9.864 0.080 -1.899 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -12.767 -0.516 -2.488 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -11.723 -1.741 -1.795 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -11.374 1.961 -2.400 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -10.156 1.737 -3.679 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -11.828 1.183 -3.935 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -12.965 -0.559 -0.051 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -11.219 -0.253 0.109 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -12.279 0.991 -0.595 1.00 0.00 H new ATOM 278 N LYS A 22 -9.304 -0.008 -5.756 1.00 0.00 N ATOM 279 CA LYS A 22 -8.304 0.641 -6.595 1.00 0.00 C ATOM 280 C LYS A 22 -7.682 1.834 -5.877 1.00 0.00 C ATOM 281 O LYS A 22 -6.464 1.906 -5.713 1.00 0.00 O ATOM 282 CB LYS A 22 -8.933 1.098 -7.914 1.00 0.00 C ATOM 283 CG LYS A 22 -7.998 1.925 -8.779 1.00 0.00 C ATOM 284 CD LYS A 22 -7.199 1.050 -9.730 1.00 0.00 C ATOM 285 CE LYS A 22 -5.885 0.605 -9.107 1.00 0.00 C ATOM 286 NZ LYS A 22 -5.113 -0.287 -10.016 1.00 0.00 N ATOM 0 H LYS A 22 -10.195 -0.182 -6.221 1.00 0.00 H new ATOM 0 HA LYS A 22 -7.518 -0.084 -6.806 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -9.255 0.221 -8.476 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -9.827 1.683 -7.697 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.576 2.651 -9.350 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -7.316 2.490 -8.143 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -7.788 0.175 -10.003 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -6.999 1.599 -10.650 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -5.284 1.481 -8.862 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -6.085 0.084 -8.171 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -4.096 -0.095 -9.910 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.305 -1.280 -9.773 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.398 -0.110 -11.000 1.00 0.00 H new ATOM 300 N ALA A 23 -8.526 2.767 -5.448 1.00 0.00 N ATOM 301 CA ALA A 23 -8.058 3.954 -4.743 1.00 0.00 C ATOM 302 C ALA A 23 -6.988 3.598 -3.717 1.00 0.00 C ATOM 303 O ALA A 23 -5.945 4.245 -3.644 1.00 0.00 O ATOM 304 CB ALA A 23 -9.224 4.661 -4.069 1.00 0.00 C ATOM 0 H ALA A 23 -9.537 2.724 -5.576 1.00 0.00 H new ATOM 0 HA ALA A 23 -7.612 4.628 -5.474 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -8.860 5.546 -3.546 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -9.953 4.959 -4.822 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -9.695 3.986 -3.355 1.00 0.00 H new ATOM 310 N ASN A 24 -7.255 2.564 -2.925 1.00 0.00 N ATOM 311 CA ASN A 24 -6.314 2.122 -1.902 1.00 0.00 C ATOM 312 C ASN A 24 -4.945 1.833 -2.510 1.00 0.00 C ATOM 313 O ASN A 24 -3.924 2.333 -2.035 1.00 0.00 O ATOM 314 CB ASN A 24 -6.846 0.873 -1.196 1.00 0.00 C ATOM 315 CG ASN A 24 -8.123 1.145 -0.424 1.00 0.00 C ATOM 316 OD1 ASN A 24 -8.570 2.287 -0.324 1.00 0.00 O ATOM 317 ND2 ASN A 24 -8.716 0.092 0.126 1.00 0.00 N ATOM 0 H ASN A 24 -8.115 2.017 -2.972 1.00 0.00 H new ATOM 0 HA ASN A 24 -6.205 2.925 -1.173 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -7.030 0.092 -1.934 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -6.086 0.493 -0.513 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -9.578 0.212 0.657 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -8.309 -0.837 0.017 1.00 0.00 H new ATOM 324 N LEU A 25 -4.931 1.023 -3.563 1.00 0.00 N ATOM 325 CA LEU A 25 -3.687 0.667 -4.237 1.00 0.00 C ATOM 326 C LEU A 25 -2.976 1.910 -4.761 1.00 0.00 C ATOM 327 O LEU A 25 -1.768 2.066 -4.587 1.00 0.00 O ATOM 328 CB LEU A 25 -3.968 -0.298 -5.390 1.00 0.00 C ATOM 329 CG LEU A 25 -2.820 -0.519 -6.376 1.00 0.00 C ATOM 330 CD1 LEU A 25 -1.567 -0.972 -5.642 1.00 0.00 C ATOM 331 CD2 LEU A 25 -3.215 -1.534 -7.438 1.00 0.00 C ATOM 0 H LEU A 25 -5.766 0.601 -3.968 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.036 0.178 -3.512 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.250 -1.263 -4.969 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -4.831 0.072 -5.945 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.605 0.428 -6.871 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.760 -1.124 -6.359 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -1.272 -0.210 -4.921 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -1.769 -1.907 -5.119 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.385 -1.678 -8.130 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -3.459 -2.483 -6.961 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.085 -1.169 -7.985 1.00 0.00 H new ATOM 343 N ASN A 26 -3.735 2.794 -5.402 1.00 0.00 N ATOM 344 CA ASN A 26 -3.177 4.025 -5.949 1.00 0.00 C ATOM 345 C ASN A 26 -2.266 4.708 -4.934 1.00 0.00 C ATOM 346 O ASN A 26 -1.155 5.125 -5.263 1.00 0.00 O ATOM 347 CB ASN A 26 -4.301 4.977 -6.365 1.00 0.00 C ATOM 348 CG ASN A 26 -4.743 4.758 -7.799 1.00 0.00 C ATOM 349 OD1 ASN A 26 -3.973 4.277 -8.631 1.00 0.00 O ATOM 350 ND2 ASN A 26 -5.988 5.111 -8.095 1.00 0.00 N ATOM 0 H ASN A 26 -4.737 2.680 -5.555 1.00 0.00 H new ATOM 0 HA ASN A 26 -2.584 3.768 -6.826 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -5.154 4.841 -5.700 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -3.964 6.007 -6.245 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -6.341 4.987 -9.044 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -6.591 5.506 -7.374 1.00 0.00 H new ATOM 357 N VAL A 27 -2.744 4.819 -3.699 1.00 0.00 N ATOM 358 CA VAL A 27 -1.972 5.450 -2.635 1.00 0.00 C ATOM 359 C VAL A 27 -0.774 4.593 -2.243 1.00 0.00 C ATOM 360 O VAL A 27 0.320 5.108 -2.004 1.00 0.00 O ATOM 361 CB VAL A 27 -2.839 5.702 -1.387 1.00 0.00 C ATOM 362 CG1 VAL A 27 -2.007 6.323 -0.275 1.00 0.00 C ATOM 363 CG2 VAL A 27 -4.026 6.588 -1.733 1.00 0.00 C ATOM 0 H VAL A 27 -3.662 4.480 -3.410 1.00 0.00 H new ATOM 0 HA VAL A 27 -1.620 6.406 -3.023 1.00 0.00 H new ATOM 0 HB VAL A 27 -3.220 4.745 -1.032 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.636 6.494 0.598 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -1.193 5.648 -0.009 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.594 7.273 -0.616 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.628 6.756 -0.840 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -3.667 7.544 -2.114 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -4.635 6.100 -2.494 1.00 0.00 H new ATOM 373 N HIS A 28 -0.986 3.283 -2.179 1.00 0.00 N ATOM 374 CA HIS A 28 0.078 2.353 -1.817 1.00 0.00 C ATOM 375 C HIS A 28 1.310 2.570 -2.690 1.00 0.00 C ATOM 376 O HIS A 28 2.441 2.355 -2.252 1.00 0.00 O ATOM 377 CB HIS A 28 -0.409 0.910 -1.952 1.00 0.00 C ATOM 378 CG HIS A 28 0.688 -0.105 -1.846 1.00 0.00 C ATOM 379 ND1 HIS A 28 1.237 -0.497 -0.644 1.00 0.00 N ATOM 380 CD2 HIS A 28 1.337 -0.809 -2.803 1.00 0.00 C ATOM 381 CE1 HIS A 28 2.177 -1.399 -0.865 1.00 0.00 C ATOM 382 NE2 HIS A 28 2.257 -1.606 -2.167 1.00 0.00 N ATOM 0 H HIS A 28 -1.885 2.841 -2.373 1.00 0.00 H new ATOM 0 HA HIS A 28 0.352 2.540 -0.779 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.152 0.712 -1.179 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -0.910 0.793 -2.913 1.00 0.00 H new ATOM 0 HD1 HIS A 28 0.961 -0.146 0.273 1.00 0.00 H new ATOM 0 HD2 HIS A 28 1.164 -0.754 -3.868 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.777 -1.884 -0.110 1.00 0.00 H new ATOM 390 N LEU A 29 1.084 2.997 -3.928 1.00 0.00 N ATOM 391 CA LEU A 29 2.176 3.243 -4.864 1.00 0.00 C ATOM 392 C LEU A 29 2.906 4.538 -4.520 1.00 0.00 C ATOM 393 O LEU A 29 4.133 4.609 -4.597 1.00 0.00 O ATOM 394 CB LEU A 29 1.641 3.310 -6.295 1.00 0.00 C ATOM 395 CG LEU A 29 0.979 2.037 -6.825 1.00 0.00 C ATOM 396 CD1 LEU A 29 -0.117 2.381 -7.821 1.00 0.00 C ATOM 397 CD2 LEU A 29 2.016 1.124 -7.464 1.00 0.00 C ATOM 0 H LEU A 29 0.155 3.180 -4.307 1.00 0.00 H new ATOM 0 HA LEU A 29 2.883 2.417 -4.785 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.917 4.123 -6.353 1.00 0.00 H new ATOM 0 HB3 LEU A 29 2.466 3.570 -6.958 1.00 0.00 H new ATOM 0 HG LEU A 29 0.526 1.509 -5.986 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -0.577 1.463 -8.187 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -0.873 2.995 -7.332 1.00 0.00 H new ATOM 0 HD13 LEU A 29 0.312 2.931 -8.658 1.00 0.00 H new ATOM 0 HD21 LEU A 29 1.528 0.223 -7.836 1.00 0.00 H new ATOM 0 HD22 LEU A 29 2.497 1.644 -8.292 1.00 0.00 H new ATOM 0 HD23 LEU A 29 2.766 0.850 -6.722 1.00 0.00 H new ATOM 409 N ARG A 30 2.144 5.558 -4.140 1.00 0.00 N ATOM 410 CA ARG A 30 2.719 6.850 -3.784 1.00 0.00 C ATOM 411 C ARG A 30 4.005 6.670 -2.983 1.00 0.00 C ATOM 412 O ARG A 30 4.873 7.544 -2.976 1.00 0.00 O ATOM 413 CB ARG A 30 1.714 7.674 -2.978 1.00 0.00 C ATOM 414 CG ARG A 30 0.535 8.171 -3.799 1.00 0.00 C ATOM 415 CD ARG A 30 -0.491 8.879 -2.928 1.00 0.00 C ATOM 416 NE ARG A 30 0.065 10.063 -2.280 1.00 0.00 N ATOM 417 CZ ARG A 30 0.376 11.179 -2.930 1.00 0.00 C ATOM 418 NH1 ARG A 30 0.185 11.263 -4.239 1.00 0.00 N ATOM 419 NH2 ARG A 30 0.878 12.215 -2.270 1.00 0.00 N ATOM 0 H ARG A 30 1.127 5.515 -4.071 1.00 0.00 H new ATOM 0 HA ARG A 30 2.957 7.381 -4.706 1.00 0.00 H new ATOM 0 HB2 ARG A 30 1.341 7.069 -2.152 1.00 0.00 H new ATOM 0 HB3 ARG A 30 2.227 8.530 -2.540 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.890 8.853 -4.572 1.00 0.00 H new ATOM 0 HG3 ARG A 30 0.064 7.330 -4.307 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -1.347 9.168 -3.538 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -0.859 8.189 -2.168 1.00 0.00 H new ATOM 0 HE ARG A 30 0.223 10.032 -1.273 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -0.202 10.469 -4.750 1.00 0.00 H new ATOM 0 HH12 ARG A 30 0.425 12.121 -4.735 1.00 0.00 H new ATOM 0 HH21 ARG A 30 1.025 12.155 -1.263 1.00 0.00 H new ATOM 0 HH22 ARG A 30 1.116 13.071 -2.770 1.00 0.00 H new ATOM 433 N LYS A 31 4.121 5.532 -2.308 1.00 0.00 N ATOM 434 CA LYS A 31 5.301 5.235 -1.503 1.00 0.00 C ATOM 435 C LYS A 31 6.346 4.488 -2.325 1.00 0.00 C ATOM 436 O LYS A 31 7.548 4.704 -2.164 1.00 0.00 O ATOM 437 CB LYS A 31 4.912 4.407 -0.277 1.00 0.00 C ATOM 438 CG LYS A 31 3.843 5.058 0.583 1.00 0.00 C ATOM 439 CD LYS A 31 2.994 4.020 1.299 1.00 0.00 C ATOM 440 CE LYS A 31 2.335 4.599 2.541 1.00 0.00 C ATOM 441 NZ LYS A 31 1.083 3.874 2.893 1.00 0.00 N ATOM 0 H LYS A 31 3.412 4.799 -2.302 1.00 0.00 H new ATOM 0 HA LYS A 31 5.732 6.180 -1.173 1.00 0.00 H new ATOM 0 HB2 LYS A 31 4.556 3.431 -0.606 1.00 0.00 H new ATOM 0 HB3 LYS A 31 5.800 4.234 0.331 1.00 0.00 H new ATOM 0 HG2 LYS A 31 4.314 5.713 1.316 1.00 0.00 H new ATOM 0 HG3 LYS A 31 3.205 5.684 -0.040 1.00 0.00 H new ATOM 0 HD2 LYS A 31 2.228 3.645 0.621 1.00 0.00 H new ATOM 0 HD3 LYS A 31 3.616 3.170 1.579 1.00 0.00 H new ATOM 0 HE2 LYS A 31 3.031 4.549 3.378 1.00 0.00 H new ATOM 0 HE3 LYS A 31 2.110 5.653 2.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 0.664 4.299 3.745 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 0.409 3.943 2.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 1.301 2.874 3.076 1.00 0.00 H new ATOM 455 N HIS A 32 5.881 3.608 -3.207 1.00 0.00 N ATOM 456 CA HIS A 32 6.776 2.830 -4.055 1.00 0.00 C ATOM 457 C HIS A 32 7.625 3.745 -4.933 1.00 0.00 C ATOM 458 O HIS A 32 8.831 3.540 -5.078 1.00 0.00 O ATOM 459 CB HIS A 32 5.974 1.866 -4.930 1.00 0.00 C ATOM 460 CG HIS A 32 5.752 0.527 -4.298 1.00 0.00 C ATOM 461 ND1 HIS A 32 6.784 -0.294 -3.893 1.00 0.00 N ATOM 462 CD2 HIS A 32 4.609 -0.133 -4.000 1.00 0.00 C ATOM 463 CE1 HIS A 32 6.284 -1.402 -3.375 1.00 0.00 C ATOM 464 NE2 HIS A 32 4.966 -1.329 -3.427 1.00 0.00 N ATOM 0 H HIS A 32 4.890 3.416 -3.352 1.00 0.00 H new ATOM 0 HA HIS A 32 7.440 2.256 -3.409 1.00 0.00 H new ATOM 0 HB2 HIS A 32 5.008 2.315 -5.159 1.00 0.00 H new ATOM 0 HB3 HIS A 32 6.495 1.729 -5.878 1.00 0.00 H new ATOM 0 HD1 HIS A 32 7.777 -0.079 -3.980 1.00 0.00 H new ATOM 0 HD2 HIS A 32 3.603 0.216 -4.179 1.00 0.00 H new ATOM 0 HE1 HIS A 32 6.856 -2.227 -2.977 1.00 0.00 H new ATOM 472 N THR A 33 6.988 4.756 -5.516 1.00 0.00 N ATOM 473 CA THR A 33 7.684 5.701 -6.380 1.00 0.00 C ATOM 474 C THR A 33 8.117 6.939 -5.604 1.00 0.00 C ATOM 475 O THR A 33 9.162 7.526 -5.885 1.00 0.00 O ATOM 476 CB THR A 33 6.801 6.134 -7.565 1.00 0.00 C ATOM 477 OG1 THR A 33 7.484 7.116 -8.352 1.00 0.00 O ATOM 478 CG2 THR A 33 5.477 6.702 -7.074 1.00 0.00 C ATOM 0 H THR A 33 5.991 4.941 -5.405 1.00 0.00 H new ATOM 0 HA THR A 33 8.567 5.189 -6.763 1.00 0.00 H new ATOM 0 HB THR A 33 6.597 5.256 -8.178 1.00 0.00 H new ATOM 0 HG1 THR A 33 6.916 7.385 -9.104 1.00 0.00 H new ATOM 0 HG21 THR A 33 4.870 7.001 -7.929 1.00 0.00 H new ATOM 0 HG22 THR A 33 4.946 5.943 -6.500 1.00 0.00 H new ATOM 0 HG23 THR A 33 5.665 7.569 -6.442 1.00 0.00 H new