USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=10 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 80:sc= -0.332 USER MOD Set 1.2: A 15 CYS SG : rot -33:sc= -1.97 USER MOD Set 1.3: A 28 HIS : no HD1:sc= -0.449 K(o=-2.8,f=-9!) USER MOD Set 1.4: A 32 HIS : no HE2:sc=-0.00404 K(o=-2.8,f=-9) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -156:sc= 1.19 (180deg=0.224) USER MOD Single : A 14 GLN : amide:sc= -0.0308 K(o=-0.031,f=-1.5!) USER MOD Single : A 16 SER OG : rot -48:sc= 0.887 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 100:sc= -1.94 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -2.59! C(o=-2.6!,f=-4.2!) USER MOD Single : A 26 ASN : amide:sc= -0.135 K(o=-0.13,f=-0.94) USER MOD Single : A 31 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0177) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 88 N PRO A 9 -8.490 -8.340 -5.757 1.00 0.00 N ATOM 89 CA PRO A 9 -8.458 -8.303 -7.222 1.00 0.00 C ATOM 90 C PRO A 9 -7.339 -7.416 -7.755 1.00 0.00 C ATOM 91 O PRO A 9 -6.596 -7.810 -8.654 1.00 0.00 O ATOM 92 CB PRO A 9 -9.825 -7.722 -7.593 1.00 0.00 C ATOM 93 CG PRO A 9 -10.232 -6.923 -6.403 1.00 0.00 C ATOM 94 CD PRO A 9 -9.665 -7.641 -5.209 1.00 0.00 C ATOM 0 HA PRO A 9 -8.268 -9.287 -7.650 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -9.762 -7.099 -8.485 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -10.546 -8.511 -7.806 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -9.847 -5.905 -6.466 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -11.317 -6.849 -6.335 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -9.386 -6.946 -4.417 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -10.384 -8.339 -4.781 1.00 0.00 H new ATOM 102 N TYR A 10 -7.224 -6.216 -7.196 1.00 0.00 N ATOM 103 CA TYR A 10 -6.196 -5.272 -7.617 1.00 0.00 C ATOM 104 C TYR A 10 -4.824 -5.694 -7.101 1.00 0.00 C ATOM 105 O TYR A 10 -4.650 -5.965 -5.913 1.00 0.00 O ATOM 106 CB TYR A 10 -6.530 -3.865 -7.117 1.00 0.00 C ATOM 107 CG TYR A 10 -7.921 -3.405 -7.491 1.00 0.00 C ATOM 108 CD1 TYR A 10 -8.155 -2.736 -8.686 1.00 0.00 C ATOM 109 CD2 TYR A 10 -9.001 -3.636 -6.648 1.00 0.00 C ATOM 110 CE1 TYR A 10 -9.424 -2.313 -9.032 1.00 0.00 C ATOM 111 CE2 TYR A 10 -10.273 -3.218 -6.986 1.00 0.00 C ATOM 112 CZ TYR A 10 -10.480 -2.556 -8.178 1.00 0.00 C ATOM 113 OH TYR A 10 -11.745 -2.136 -8.518 1.00 0.00 O ATOM 0 H TYR A 10 -7.830 -5.874 -6.450 1.00 0.00 H new ATOM 0 HA TYR A 10 -6.169 -5.267 -8.707 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -6.427 -3.840 -6.032 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -5.802 -3.162 -7.522 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -7.330 -2.543 -9.356 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -8.843 -4.151 -5.712 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -9.588 -1.795 -9.965 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -11.102 -3.409 -6.320 1.00 0.00 H new ATOM 0 HH TYR A 10 -12.374 -2.386 -7.810 1.00 0.00 H new ATOM 123 N LYS A 11 -3.851 -5.747 -8.004 1.00 0.00 N ATOM 124 CA LYS A 11 -2.492 -6.135 -7.644 1.00 0.00 C ATOM 125 C LYS A 11 -1.510 -5.004 -7.931 1.00 0.00 C ATOM 126 O LYS A 11 -1.715 -4.206 -8.846 1.00 0.00 O ATOM 127 CB LYS A 11 -2.077 -7.392 -8.411 1.00 0.00 C ATOM 128 CG LYS A 11 -2.713 -8.665 -7.882 1.00 0.00 C ATOM 129 CD LYS A 11 -4.200 -8.717 -8.193 1.00 0.00 C ATOM 130 CE LYS A 11 -4.759 -10.119 -8.011 1.00 0.00 C ATOM 131 NZ LYS A 11 -5.906 -10.382 -8.924 1.00 0.00 N ATOM 0 H LYS A 11 -3.978 -5.526 -8.992 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.473 -6.347 -6.575 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.344 -7.272 -9.461 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.993 -7.492 -8.368 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.218 -9.530 -8.323 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.563 -8.727 -6.804 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.733 -8.024 -7.542 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.370 -8.387 -9.218 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.972 -10.850 -8.196 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.080 -10.251 -6.978 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.503 -11.133 -8.524 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -6.468 -9.514 -9.034 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.548 -10.683 -9.853 1.00 0.00 H new ATOM 145 N CYS A 12 -0.441 -4.941 -7.144 1.00 0.00 N ATOM 146 CA CYS A 12 0.575 -3.908 -7.313 1.00 0.00 C ATOM 147 C CYS A 12 1.610 -4.329 -8.353 1.00 0.00 C ATOM 148 O CYS A 12 2.112 -5.453 -8.346 1.00 0.00 O ATOM 149 CB CYS A 12 1.265 -3.618 -5.979 1.00 0.00 C ATOM 150 SG CYS A 12 2.492 -2.274 -6.054 1.00 0.00 S ATOM 0 H CYS A 12 -0.256 -5.594 -6.382 1.00 0.00 H new ATOM 0 HA CYS A 12 0.081 -3.001 -7.663 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.507 -3.363 -5.238 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.757 -4.526 -5.632 1.00 0.00 H new ATOM 0 HG CYS A 12 1.882 -1.127 -6.010 1.00 0.00 H new ATOM 155 N PRO A 13 1.937 -3.405 -9.269 1.00 0.00 N ATOM 156 CA PRO A 13 2.916 -3.656 -10.331 1.00 0.00 C ATOM 157 C PRO A 13 4.338 -3.770 -9.794 1.00 0.00 C ATOM 158 O PRO A 13 5.222 -4.304 -10.463 1.00 0.00 O ATOM 159 CB PRO A 13 2.782 -2.427 -11.234 1.00 0.00 C ATOM 160 CG PRO A 13 2.262 -1.355 -10.340 1.00 0.00 C ATOM 161 CD PRO A 13 1.378 -2.045 -9.337 1.00 0.00 C ATOM 0 HA PRO A 13 2.729 -4.600 -10.842 1.00 0.00 H new ATOM 0 HB2 PRO A 13 3.742 -2.149 -11.669 1.00 0.00 H new ATOM 0 HB3 PRO A 13 2.100 -2.617 -12.063 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.079 -0.830 -9.844 1.00 0.00 H new ATOM 0 HG3 PRO A 13 1.702 -0.611 -10.907 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.408 -1.549 -8.367 1.00 0.00 H new ATOM 0 HD3 PRO A 13 0.336 -2.054 -9.658 1.00 0.00 H new ATOM 169 N GLN A 14 4.551 -3.265 -8.583 1.00 0.00 N ATOM 170 CA GLN A 14 5.867 -3.311 -7.957 1.00 0.00 C ATOM 171 C GLN A 14 6.015 -4.557 -7.091 1.00 0.00 C ATOM 172 O GLN A 14 6.875 -5.402 -7.342 1.00 0.00 O ATOM 173 CB GLN A 14 6.097 -2.057 -7.112 1.00 0.00 C ATOM 174 CG GLN A 14 5.935 -0.761 -7.889 1.00 0.00 C ATOM 175 CD GLN A 14 7.188 -0.377 -8.652 1.00 0.00 C ATOM 176 OE1 GLN A 14 8.204 -1.070 -8.588 1.00 0.00 O ATOM 177 NE2 GLN A 14 7.122 0.732 -9.379 1.00 0.00 N ATOM 0 H GLN A 14 3.829 -2.820 -8.016 1.00 0.00 H new ATOM 0 HA GLN A 14 6.616 -3.350 -8.748 1.00 0.00 H new ATOM 0 HB2 GLN A 14 5.398 -2.059 -6.276 1.00 0.00 H new ATOM 0 HB3 GLN A 14 7.101 -2.094 -6.688 1.00 0.00 H new ATOM 0 HG2 GLN A 14 5.105 -0.863 -8.588 1.00 0.00 H new ATOM 0 HG3 GLN A 14 5.674 0.042 -7.199 1.00 0.00 H new ATOM 0 HE21 GLN A 14 6.259 1.276 -9.403 1.00 0.00 H new ATOM 0 HE22 GLN A 14 7.934 1.040 -9.914 1.00 0.00 H new ATOM 186 N CYS A 15 5.172 -4.665 -6.070 1.00 0.00 N ATOM 187 CA CYS A 15 5.209 -5.808 -5.165 1.00 0.00 C ATOM 188 C CYS A 15 3.923 -6.623 -5.266 1.00 0.00 C ATOM 189 O CYS A 15 3.049 -6.325 -6.080 1.00 0.00 O ATOM 190 CB CYS A 15 5.415 -5.337 -3.724 1.00 0.00 C ATOM 191 SG CYS A 15 4.033 -4.355 -3.057 1.00 0.00 S ATOM 0 H CYS A 15 4.454 -3.975 -5.848 1.00 0.00 H new ATOM 0 HA CYS A 15 6.045 -6.444 -5.456 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.568 -6.208 -3.087 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.327 -4.742 -3.675 1.00 0.00 H new ATOM 0 HG CYS A 15 3.498 -3.654 -4.012 1.00 0.00 H new ATOM 196 N SER A 16 3.815 -7.653 -4.432 1.00 0.00 N ATOM 197 CA SER A 16 2.638 -8.514 -4.430 1.00 0.00 C ATOM 198 C SER A 16 1.532 -7.920 -3.562 1.00 0.00 C ATOM 199 O SER A 16 0.722 -8.646 -2.986 1.00 0.00 O ATOM 200 CB SER A 16 3.003 -9.911 -3.924 1.00 0.00 C ATOM 201 OG SER A 16 1.896 -10.791 -4.014 1.00 0.00 O ATOM 0 H SER A 16 4.528 -7.911 -3.750 1.00 0.00 H new ATOM 0 HA SER A 16 2.272 -8.590 -5.454 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.835 -10.307 -4.507 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.340 -9.850 -2.889 1.00 0.00 H new ATOM 0 HG SER A 16 1.102 -10.358 -3.636 1.00 0.00 H new ATOM 207 N TYR A 17 1.506 -6.595 -3.474 1.00 0.00 N ATOM 208 CA TYR A 17 0.502 -5.902 -2.676 1.00 0.00 C ATOM 209 C TYR A 17 -0.828 -5.824 -3.420 1.00 0.00 C ATOM 210 O TYR A 17 -0.908 -5.264 -4.513 1.00 0.00 O ATOM 211 CB TYR A 17 0.984 -4.494 -2.322 1.00 0.00 C ATOM 212 CG TYR A 17 -0.093 -3.617 -1.724 1.00 0.00 C ATOM 213 CD1 TYR A 17 -1.058 -3.024 -2.528 1.00 0.00 C ATOM 214 CD2 TYR A 17 -0.145 -3.381 -0.356 1.00 0.00 C ATOM 215 CE1 TYR A 17 -2.044 -2.221 -1.987 1.00 0.00 C ATOM 216 CE2 TYR A 17 -1.127 -2.581 0.194 1.00 0.00 C ATOM 217 CZ TYR A 17 -2.075 -2.003 -0.625 1.00 0.00 C ATOM 218 OH TYR A 17 -3.054 -1.205 -0.081 1.00 0.00 O ATOM 0 H TYR A 17 2.169 -5.979 -3.945 1.00 0.00 H new ATOM 0 HA TYR A 17 0.351 -6.469 -1.757 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.812 -4.569 -1.617 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.373 -4.016 -3.221 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -1.037 -3.193 -3.594 1.00 0.00 H new ATOM 0 HD2 TYR A 17 0.596 -3.831 0.289 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -2.786 -1.767 -2.627 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -1.153 -2.409 1.260 1.00 0.00 H new ATOM 0 HH TYR A 17 -2.934 -1.156 0.890 1.00 0.00 H new ATOM 228 N ALA A 18 -1.869 -6.389 -2.818 1.00 0.00 N ATOM 229 CA ALA A 18 -3.196 -6.381 -3.421 1.00 0.00 C ATOM 230 C ALA A 18 -4.229 -5.788 -2.468 1.00 0.00 C ATOM 231 O ALA A 18 -4.309 -6.178 -1.303 1.00 0.00 O ATOM 232 CB ALA A 18 -3.599 -7.791 -3.827 1.00 0.00 C ATOM 0 H ALA A 18 -1.819 -6.858 -1.914 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.159 -5.754 -4.312 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.592 -7.771 -4.276 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.882 -8.180 -4.550 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.612 -8.433 -2.947 1.00 0.00 H new ATOM 238 N SER A 19 -5.017 -4.843 -2.971 1.00 0.00 N ATOM 239 CA SER A 19 -6.041 -4.192 -2.163 1.00 0.00 C ATOM 240 C SER A 19 -7.427 -4.415 -2.761 1.00 0.00 C ATOM 241 O SER A 19 -7.564 -4.694 -3.952 1.00 0.00 O ATOM 242 CB SER A 19 -5.757 -2.693 -2.051 1.00 0.00 C ATOM 243 OG SER A 19 -6.533 -2.102 -1.023 1.00 0.00 O ATOM 0 H SER A 19 -4.966 -4.511 -3.934 1.00 0.00 H new ATOM 0 HA SER A 19 -6.018 -4.634 -1.167 1.00 0.00 H new ATOM 0 HB2 SER A 19 -4.698 -2.535 -1.848 1.00 0.00 H new ATOM 0 HB3 SER A 19 -5.976 -2.206 -3.001 1.00 0.00 H new ATOM 0 HG SER A 19 -5.983 -1.995 -0.219 1.00 0.00 H new ATOM 249 N ALA A 20 -8.452 -4.288 -1.925 1.00 0.00 N ATOM 250 CA ALA A 20 -9.828 -4.473 -2.370 1.00 0.00 C ATOM 251 C ALA A 20 -10.427 -3.160 -2.863 1.00 0.00 C ATOM 252 O ALA A 20 -11.630 -3.070 -3.109 1.00 0.00 O ATOM 253 CB ALA A 20 -10.674 -5.052 -1.245 1.00 0.00 C ATOM 0 H ALA A 20 -8.356 -4.058 -0.936 1.00 0.00 H new ATOM 0 HA ALA A 20 -9.822 -5.175 -3.204 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -11.699 -5.185 -1.592 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -10.266 -6.016 -0.942 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -10.664 -4.370 -0.394 1.00 0.00 H new ATOM 259 N ILE A 21 -9.581 -2.146 -3.004 1.00 0.00 N ATOM 260 CA ILE A 21 -10.027 -0.838 -3.468 1.00 0.00 C ATOM 261 C ILE A 21 -9.029 -0.232 -4.449 1.00 0.00 C ATOM 262 O ILE A 21 -7.906 0.108 -4.078 1.00 0.00 O ATOM 263 CB ILE A 21 -10.232 0.136 -2.293 1.00 0.00 C ATOM 264 CG1 ILE A 21 -11.266 -0.422 -1.313 1.00 0.00 C ATOM 265 CG2 ILE A 21 -10.664 1.502 -2.807 1.00 0.00 C ATOM 266 CD1 ILE A 21 -12.691 -0.299 -1.804 1.00 0.00 C ATOM 0 H ILE A 21 -8.583 -2.205 -2.804 1.00 0.00 H new ATOM 0 HA ILE A 21 -10.981 -0.991 -3.973 1.00 0.00 H new ATOM 0 HB ILE A 21 -9.285 0.250 -1.766 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -11.045 -1.472 -1.123 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -11.172 0.101 -0.361 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -10.805 2.180 -1.965 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -9.896 1.901 -3.469 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -11.601 1.405 -3.355 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -13.370 -0.715 -1.059 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -12.930 0.752 -1.967 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -12.802 -0.846 -2.741 1.00 0.00 H new ATOM 278 N LYS A 22 -9.447 -0.098 -5.703 1.00 0.00 N ATOM 279 CA LYS A 22 -8.592 0.470 -6.738 1.00 0.00 C ATOM 280 C LYS A 22 -7.843 1.691 -6.216 1.00 0.00 C ATOM 281 O LYS A 22 -6.688 1.922 -6.572 1.00 0.00 O ATOM 282 CB LYS A 22 -9.425 0.855 -7.963 1.00 0.00 C ATOM 283 CG LYS A 22 -8.604 1.439 -9.098 1.00 0.00 C ATOM 284 CD LYS A 22 -8.053 0.352 -10.005 1.00 0.00 C ATOM 285 CE LYS A 22 -6.969 0.891 -10.927 1.00 0.00 C ATOM 286 NZ LYS A 22 -5.642 0.941 -10.252 1.00 0.00 N ATOM 0 H LYS A 22 -10.374 -0.375 -6.027 1.00 0.00 H new ATOM 0 HA LYS A 22 -7.862 -0.287 -7.026 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -9.953 -0.027 -8.325 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -10.182 1.579 -7.664 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -9.222 2.122 -9.681 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -7.781 2.024 -8.689 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -7.647 -0.458 -9.399 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -8.862 -0.071 -10.601 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -6.902 0.262 -11.815 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -7.243 1.891 -11.264 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -4.930 1.314 -10.913 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.699 1.561 -9.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.369 -0.017 -9.953 1.00 0.00 H new ATOM 300 N ALA A 23 -8.507 2.469 -5.368 1.00 0.00 N ATOM 301 CA ALA A 23 -7.903 3.665 -4.793 1.00 0.00 C ATOM 302 C ALA A 23 -6.863 3.302 -3.739 1.00 0.00 C ATOM 303 O ALA A 23 -5.801 3.919 -3.662 1.00 0.00 O ATOM 304 CB ALA A 23 -8.975 4.562 -4.193 1.00 0.00 C ATOM 0 H ALA A 23 -9.464 2.292 -5.064 1.00 0.00 H new ATOM 0 HA ALA A 23 -7.398 4.207 -5.593 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -8.509 5.451 -3.767 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -9.679 4.858 -4.971 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -9.506 4.021 -3.410 1.00 0.00 H new ATOM 310 N ASN A 24 -7.175 2.296 -2.927 1.00 0.00 N ATOM 311 CA ASN A 24 -6.268 1.852 -1.876 1.00 0.00 C ATOM 312 C ASN A 24 -4.895 1.513 -2.450 1.00 0.00 C ATOM 313 O ASN A 24 -3.873 1.678 -1.782 1.00 0.00 O ATOM 314 CB ASN A 24 -6.847 0.633 -1.155 1.00 0.00 C ATOM 315 CG ASN A 24 -7.855 1.017 -0.088 1.00 0.00 C ATOM 316 OD1 ASN A 24 -8.064 2.199 0.187 1.00 0.00 O ATOM 317 ND2 ASN A 24 -8.485 0.017 0.517 1.00 0.00 N ATOM 0 H ASN A 24 -8.050 1.773 -2.978 1.00 0.00 H new ATOM 0 HA ASN A 24 -6.153 2.667 -1.162 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -7.324 -0.023 -1.883 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -6.036 0.066 -0.698 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -9.175 0.213 1.243 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -8.279 -0.947 0.256 1.00 0.00 H new ATOM 324 N LEU A 25 -4.880 1.038 -3.690 1.00 0.00 N ATOM 325 CA LEU A 25 -3.633 0.676 -4.355 1.00 0.00 C ATOM 326 C LEU A 25 -2.897 1.918 -4.846 1.00 0.00 C ATOM 327 O LEU A 25 -1.691 2.056 -4.647 1.00 0.00 O ATOM 328 CB LEU A 25 -3.913 -0.263 -5.530 1.00 0.00 C ATOM 329 CG LEU A 25 -2.753 -0.488 -6.501 1.00 0.00 C ATOM 330 CD1 LEU A 25 -1.494 -0.884 -5.745 1.00 0.00 C ATOM 331 CD2 LEU A 25 -3.116 -1.549 -7.529 1.00 0.00 C ATOM 0 H LEU A 25 -5.717 0.894 -4.255 1.00 0.00 H new ATOM 0 HA LEU A 25 -2.999 0.164 -3.631 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.219 -1.230 -5.131 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -4.759 0.133 -6.092 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.558 0.447 -7.027 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.679 -1.040 -6.452 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -1.223 -0.091 -5.048 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -1.676 -1.806 -5.192 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.279 -1.696 -8.211 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -3.339 -2.487 -7.021 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -3.991 -1.225 -8.093 1.00 0.00 H new ATOM 343 N ASN A 26 -3.632 2.821 -5.487 1.00 0.00 N ATOM 344 CA ASN A 26 -3.049 4.053 -6.005 1.00 0.00 C ATOM 345 C ASN A 26 -2.174 4.726 -4.951 1.00 0.00 C ATOM 346 O ASN A 26 -1.056 5.153 -5.238 1.00 0.00 O ATOM 347 CB ASN A 26 -4.152 5.013 -6.456 1.00 0.00 C ATOM 348 CG ASN A 26 -4.522 4.823 -7.915 1.00 0.00 C ATOM 349 OD1 ASN A 26 -3.660 4.581 -8.759 1.00 0.00 O ATOM 350 ND2 ASN A 26 -5.811 4.932 -8.217 1.00 0.00 N ATOM 0 H ASN A 26 -4.632 2.723 -5.660 1.00 0.00 H new ATOM 0 HA ASN A 26 -2.425 3.798 -6.862 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -5.036 4.863 -5.837 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -3.823 6.040 -6.298 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -6.121 4.814 -9.182 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -6.491 5.134 -7.484 1.00 0.00 H new ATOM 357 N VAL A 27 -2.692 4.816 -3.730 1.00 0.00 N ATOM 358 CA VAL A 27 -1.958 5.435 -2.633 1.00 0.00 C ATOM 359 C VAL A 27 -0.755 4.589 -2.230 1.00 0.00 C ATOM 360 O VAL A 27 0.306 5.118 -1.897 1.00 0.00 O ATOM 361 CB VAL A 27 -2.859 5.645 -1.402 1.00 0.00 C ATOM 362 CG1 VAL A 27 -2.069 6.263 -0.259 1.00 0.00 C ATOM 363 CG2 VAL A 27 -4.058 6.510 -1.761 1.00 0.00 C ATOM 0 H VAL A 27 -3.617 4.468 -3.476 1.00 0.00 H new ATOM 0 HA VAL A 27 -1.613 6.405 -2.991 1.00 0.00 H new ATOM 0 HB VAL A 27 -3.226 4.673 -1.073 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.723 6.403 0.601 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -1.247 5.602 0.014 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.670 7.228 -0.572 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.684 6.648 -0.879 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -3.713 7.481 -2.117 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -4.637 6.022 -2.544 1.00 0.00 H new ATOM 373 N HIS A 28 -0.928 3.271 -2.262 1.00 0.00 N ATOM 374 CA HIS A 28 0.145 2.351 -1.902 1.00 0.00 C ATOM 375 C HIS A 28 1.395 2.621 -2.732 1.00 0.00 C ATOM 376 O HIS A 28 2.519 2.468 -2.251 1.00 0.00 O ATOM 377 CB HIS A 28 -0.309 0.904 -2.098 1.00 0.00 C ATOM 378 CG HIS A 28 0.810 -0.089 -2.032 1.00 0.00 C ATOM 379 ND1 HIS A 28 1.319 -0.572 -0.845 1.00 0.00 N ATOM 380 CD2 HIS A 28 1.517 -0.692 -3.016 1.00 0.00 C ATOM 381 CE1 HIS A 28 2.293 -1.427 -1.101 1.00 0.00 C ATOM 382 NE2 HIS A 28 2.433 -1.518 -2.411 1.00 0.00 N ATOM 0 H HIS A 28 -1.800 2.817 -2.533 1.00 0.00 H new ATOM 0 HA HIS A 28 0.388 2.509 -0.851 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.048 0.657 -1.336 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -0.806 0.815 -3.064 1.00 0.00 H new ATOM 0 HD2 HIS A 28 1.386 -0.550 -4.079 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.875 -1.961 -0.365 1.00 0.00 H new ATOM 0 HE2 HIS A 28 3.111 -2.106 -2.895 1.00 0.00 H new ATOM 390 N LEU A 29 1.194 3.023 -3.982 1.00 0.00 N ATOM 391 CA LEU A 29 2.305 3.314 -4.881 1.00 0.00 C ATOM 392 C LEU A 29 2.999 4.614 -4.486 1.00 0.00 C ATOM 393 O LEU A 29 4.226 4.711 -4.525 1.00 0.00 O ATOM 394 CB LEU A 29 1.809 3.406 -6.325 1.00 0.00 C ATOM 395 CG LEU A 29 1.213 2.126 -6.913 1.00 0.00 C ATOM 396 CD1 LEU A 29 0.133 2.459 -7.931 1.00 0.00 C ATOM 397 CD2 LEU A 29 2.302 1.273 -7.547 1.00 0.00 C ATOM 0 H LEU A 29 0.271 3.155 -4.396 1.00 0.00 H new ATOM 0 HA LEU A 29 3.026 2.500 -4.802 1.00 0.00 H new ATOM 0 HB2 LEU A 29 1.056 4.192 -6.380 1.00 0.00 H new ATOM 0 HB3 LEU A 29 2.642 3.718 -6.955 1.00 0.00 H new ATOM 0 HG LEU A 29 0.757 1.555 -6.104 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -0.280 1.536 -8.339 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -0.660 3.028 -7.447 1.00 0.00 H new ATOM 0 HD13 LEU A 29 0.564 3.051 -8.738 1.00 0.00 H new ATOM 0 HD21 LEU A 29 1.860 0.366 -7.960 1.00 0.00 H new ATOM 0 HD22 LEU A 29 2.787 1.836 -8.344 1.00 0.00 H new ATOM 0 HD23 LEU A 29 3.040 1.005 -6.791 1.00 0.00 H new ATOM 409 N ARG A 30 2.206 5.610 -4.104 1.00 0.00 N ATOM 410 CA ARG A 30 2.743 6.903 -3.701 1.00 0.00 C ATOM 411 C ARG A 30 4.011 6.730 -2.869 1.00 0.00 C ATOM 412 O ARG A 30 4.859 7.621 -2.817 1.00 0.00 O ATOM 413 CB ARG A 30 1.700 7.687 -2.903 1.00 0.00 C ATOM 414 CG ARG A 30 0.492 8.106 -3.725 1.00 0.00 C ATOM 415 CD ARG A 30 -0.548 8.810 -2.868 1.00 0.00 C ATOM 416 NE ARG A 30 -0.079 10.109 -2.394 1.00 0.00 N ATOM 417 CZ ARG A 30 -0.114 11.216 -3.129 1.00 0.00 C ATOM 418 NH1 ARG A 30 -0.594 11.180 -4.364 1.00 0.00 N ATOM 419 NH2 ARG A 30 0.331 12.361 -2.627 1.00 0.00 N ATOM 0 H ARG A 30 1.189 5.545 -4.065 1.00 0.00 H new ATOM 0 HA ARG A 30 2.994 7.461 -4.603 1.00 0.00 H new ATOM 0 HB2 ARG A 30 1.364 7.078 -2.064 1.00 0.00 H new ATOM 0 HB3 ARG A 30 2.170 8.577 -2.483 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.810 8.768 -4.530 1.00 0.00 H new ATOM 0 HG3 ARG A 30 0.046 7.228 -4.192 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -1.463 8.944 -3.445 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -0.799 8.182 -2.014 1.00 0.00 H new ATOM 0 HE ARG A 30 0.296 10.170 -1.447 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -0.938 10.302 -4.752 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -0.620 12.031 -4.926 1.00 0.00 H new ATOM 0 HH21 ARG A 30 0.700 12.392 -1.677 1.00 0.00 H new ATOM 0 HH22 ARG A 30 0.304 13.210 -3.192 1.00 0.00 H new ATOM 433 N LYS A 31 4.133 5.577 -2.220 1.00 0.00 N ATOM 434 CA LYS A 31 5.296 5.285 -1.391 1.00 0.00 C ATOM 435 C LYS A 31 6.385 4.594 -2.205 1.00 0.00 C ATOM 436 O LYS A 31 7.575 4.843 -2.007 1.00 0.00 O ATOM 437 CB LYS A 31 4.895 4.405 -0.205 1.00 0.00 C ATOM 438 CG LYS A 31 3.788 5.001 0.648 1.00 0.00 C ATOM 439 CD LYS A 31 2.938 3.920 1.293 1.00 0.00 C ATOM 440 CE LYS A 31 2.149 4.462 2.475 1.00 0.00 C ATOM 441 NZ LYS A 31 1.175 5.508 2.059 1.00 0.00 N ATOM 0 H LYS A 31 3.440 4.829 -2.252 1.00 0.00 H new ATOM 0 HA LYS A 31 5.691 6.230 -1.017 1.00 0.00 H new ATOM 0 HB2 LYS A 31 4.572 3.433 -0.578 1.00 0.00 H new ATOM 0 HB3 LYS A 31 5.771 4.232 0.420 1.00 0.00 H new ATOM 0 HG2 LYS A 31 4.224 5.633 1.422 1.00 0.00 H new ATOM 0 HG3 LYS A 31 3.157 5.642 0.032 1.00 0.00 H new ATOM 0 HD2 LYS A 31 2.251 3.507 0.554 1.00 0.00 H new ATOM 0 HD3 LYS A 31 3.578 3.103 1.625 1.00 0.00 H new ATOM 0 HE2 LYS A 31 1.618 3.645 2.962 1.00 0.00 H new ATOM 0 HE3 LYS A 31 2.837 4.879 3.211 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 0.622 5.816 2.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 1.687 6.322 1.663 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 0.534 5.119 1.339 1.00 0.00 H new ATOM 455 N HIS A 32 5.970 3.726 -3.123 1.00 0.00 N ATOM 456 CA HIS A 32 6.911 3.000 -3.969 1.00 0.00 C ATOM 457 C HIS A 32 7.795 3.967 -4.752 1.00 0.00 C ATOM 458 O HIS A 32 9.009 3.783 -4.838 1.00 0.00 O ATOM 459 CB HIS A 32 6.159 2.083 -4.933 1.00 0.00 C ATOM 460 CG HIS A 32 5.921 0.708 -4.390 1.00 0.00 C ATOM 461 ND1 HIS A 32 6.927 -0.080 -3.872 1.00 0.00 N ATOM 462 CD2 HIS A 32 4.784 -0.019 -4.285 1.00 0.00 C ATOM 463 CE1 HIS A 32 6.419 -1.233 -3.473 1.00 0.00 C ATOM 464 NE2 HIS A 32 5.120 -1.220 -3.712 1.00 0.00 N ATOM 0 H HIS A 32 4.989 3.509 -3.300 1.00 0.00 H new ATOM 0 HA HIS A 32 7.548 2.394 -3.325 1.00 0.00 H new ATOM 0 HB2 HIS A 32 5.200 2.538 -5.180 1.00 0.00 H new ATOM 0 HB3 HIS A 32 6.724 2.005 -5.862 1.00 0.00 H new ATOM 0 HD1 HIS A 32 7.910 0.185 -3.807 1.00 0.00 H new ATOM 0 HD2 HIS A 32 3.796 0.289 -4.595 1.00 0.00 H new ATOM 0 HE1 HIS A 32 6.972 -2.047 -3.028 1.00 0.00 H new ATOM 472 N THR A 33 7.177 4.997 -5.322 1.00 0.00 N ATOM 473 CA THR A 33 7.907 5.990 -6.099 1.00 0.00 C ATOM 474 C THR A 33 8.166 7.248 -5.278 1.00 0.00 C ATOM 475 O THR A 33 7.257 7.788 -4.648 1.00 0.00 O ATOM 476 CB THR A 33 7.141 6.375 -7.379 1.00 0.00 C ATOM 477 OG1 THR A 33 7.901 7.322 -8.138 1.00 0.00 O ATOM 478 CG2 THR A 33 5.781 6.965 -7.040 1.00 0.00 C ATOM 0 H THR A 33 6.173 5.165 -5.260 1.00 0.00 H new ATOM 0 HA THR A 33 8.859 5.538 -6.376 1.00 0.00 H new ATOM 0 HB THR A 33 6.990 5.472 -7.971 1.00 0.00 H new ATOM 0 HG1 THR A 33 7.408 7.561 -8.951 1.00 0.00 H new ATOM 0 HG21 THR A 33 5.259 7.229 -7.960 1.00 0.00 H new ATOM 0 HG22 THR A 33 5.194 6.232 -6.487 1.00 0.00 H new ATOM 0 HG23 THR A 33 5.914 7.858 -6.429 1.00 0.00 H new