USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=9 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 -162:sc= -0.767 USER MOD Set 1.2: A 14 GLN : amide:sc= -2.36 K(o=-17,f=-21!) USER MOD Set 1.3: A 15 CYS SG : rot -108:sc= -2.43! USER MOD Set 1.4: A 28 HIS : no HD1:sc= -11.6! C(o=-17!,f=-24!) USER MOD Set 1.5: A 32 HIS : no HE2:sc= 0.448 K(o=-17,f=-25) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -156:sc= -0.0492 (180deg=-0.39) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= -0.0116 USER MOD Single : A 19 SER OG : rot 110:sc= -0.158 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -0.803 K(o=-0.8,f=-0.095) USER MOD Single : A 26 ASN : amide:sc= -0.0999 K(o=-0.1,f=-0.78) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot -52:sc= 1.17 USER MOD ----------------------------------------------------------------- ATOM 88 N PRO A 9 -8.429 -8.422 -6.617 1.00 0.00 N ATOM 89 CA PRO A 9 -8.268 -8.166 -8.051 1.00 0.00 C ATOM 90 C PRO A 9 -7.112 -7.216 -8.345 1.00 0.00 C ATOM 91 O PRO A 9 -6.255 -7.504 -9.180 1.00 0.00 O ATOM 92 CB PRO A 9 -9.600 -7.527 -8.449 1.00 0.00 C ATOM 93 CG PRO A 9 -10.116 -6.914 -7.193 1.00 0.00 C ATOM 94 CD PRO A 9 -9.652 -7.806 -6.076 1.00 0.00 C ATOM 0 HA PRO A 9 -8.034 -9.076 -8.603 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -9.462 -6.777 -9.228 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -10.294 -8.270 -8.841 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -9.734 -5.901 -7.068 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -11.204 -6.845 -7.211 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -9.448 -7.239 -5.167 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -10.401 -8.556 -5.823 1.00 0.00 H new ATOM 102 N TYR A 10 -7.094 -6.082 -7.652 1.00 0.00 N ATOM 103 CA TYR A 10 -6.044 -5.088 -7.840 1.00 0.00 C ATOM 104 C TYR A 10 -4.738 -5.548 -7.200 1.00 0.00 C ATOM 105 O TYR A 10 -4.681 -5.815 -6.000 1.00 0.00 O ATOM 106 CB TYR A 10 -6.472 -3.745 -7.246 1.00 0.00 C ATOM 107 CG TYR A 10 -7.845 -3.296 -7.691 1.00 0.00 C ATOM 108 CD1 TYR A 10 -8.984 -3.686 -6.998 1.00 0.00 C ATOM 109 CD2 TYR A 10 -8.003 -2.479 -8.804 1.00 0.00 C ATOM 110 CE1 TYR A 10 -10.241 -3.278 -7.402 1.00 0.00 C ATOM 111 CE2 TYR A 10 -9.256 -2.065 -9.214 1.00 0.00 C ATOM 112 CZ TYR A 10 -10.371 -2.468 -8.510 1.00 0.00 C ATOM 113 OH TYR A 10 -11.621 -2.058 -8.914 1.00 0.00 O ATOM 0 H TYR A 10 -7.795 -5.829 -6.955 1.00 0.00 H new ATOM 0 HA TYR A 10 -5.880 -4.968 -8.911 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -6.457 -3.817 -6.158 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -5.742 -2.985 -7.525 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -8.885 -4.319 -6.128 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -7.132 -2.162 -9.358 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -11.116 -3.592 -6.853 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -9.361 -1.429 -10.081 1.00 0.00 H new ATOM 0 HH TYR A 10 -11.538 -1.492 -9.710 1.00 0.00 H new ATOM 123 N LYS A 11 -3.689 -5.637 -8.011 1.00 0.00 N ATOM 124 CA LYS A 11 -2.381 -6.062 -7.527 1.00 0.00 C ATOM 125 C LYS A 11 -1.326 -4.994 -7.800 1.00 0.00 C ATOM 126 O LYS A 11 -1.389 -4.288 -8.807 1.00 0.00 O ATOM 127 CB LYS A 11 -1.972 -7.379 -8.189 1.00 0.00 C ATOM 128 CG LYS A 11 -2.532 -8.609 -7.495 1.00 0.00 C ATOM 129 CD LYS A 11 -3.957 -8.898 -7.936 1.00 0.00 C ATOM 130 CE LYS A 11 -4.277 -10.382 -7.848 1.00 0.00 C ATOM 131 NZ LYS A 11 -3.507 -11.176 -8.844 1.00 0.00 N ATOM 0 H LYS A 11 -3.720 -5.420 -9.007 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.451 -6.211 -6.450 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.307 -7.374 -9.226 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.884 -7.445 -8.205 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.901 -9.470 -7.714 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.507 -8.462 -6.415 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.653 -8.337 -7.312 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.099 -8.554 -8.961 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.052 -10.743 -6.844 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.344 -10.533 -8.010 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.011 -12.063 -9.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.407 -10.628 -9.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.564 -11.392 -8.462 1.00 0.00 H new ATOM 145 N CYS A 12 -0.357 -4.882 -6.898 1.00 0.00 N ATOM 146 CA CYS A 12 0.713 -3.902 -7.042 1.00 0.00 C ATOM 147 C CYS A 12 1.697 -4.326 -8.128 1.00 0.00 C ATOM 148 O CYS A 12 2.207 -5.446 -8.136 1.00 0.00 O ATOM 149 CB CYS A 12 1.449 -3.721 -5.713 1.00 0.00 C ATOM 150 SG CYS A 12 2.562 -2.279 -5.670 1.00 0.00 S ATOM 0 H CYS A 12 -0.291 -5.458 -6.059 1.00 0.00 H new ATOM 0 HA CYS A 12 0.265 -2.952 -7.334 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.715 -3.624 -4.913 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.029 -4.620 -5.506 1.00 0.00 H new ATOM 0 HG CYS A 12 3.402 -2.408 -4.686 1.00 0.00 H new ATOM 155 N PRO A 13 1.971 -3.409 -9.068 1.00 0.00 N ATOM 156 CA PRO A 13 2.896 -3.664 -10.177 1.00 0.00 C ATOM 157 C PRO A 13 4.345 -3.763 -9.711 1.00 0.00 C ATOM 158 O PRO A 13 5.243 -4.038 -10.506 1.00 0.00 O ATOM 159 CB PRO A 13 2.708 -2.446 -11.083 1.00 0.00 C ATOM 160 CG PRO A 13 2.226 -1.368 -10.175 1.00 0.00 C ATOM 161 CD PRO A 13 1.399 -2.053 -9.122 1.00 0.00 C ATOM 0 HA PRO A 13 2.690 -4.614 -10.670 1.00 0.00 H new ATOM 0 HB2 PRO A 13 3.643 -2.166 -11.568 1.00 0.00 H new ATOM 0 HB3 PRO A 13 1.986 -2.649 -11.874 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.063 -0.832 -9.727 1.00 0.00 H new ATOM 0 HG3 PRO A 13 1.633 -0.634 -10.721 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.474 -1.547 -8.160 1.00 0.00 H new ATOM 0 HD3 PRO A 13 0.343 -2.073 -9.390 1.00 0.00 H new ATOM 169 N GLN A 14 4.563 -3.538 -8.420 1.00 0.00 N ATOM 170 CA GLN A 14 5.904 -3.602 -7.850 1.00 0.00 C ATOM 171 C GLN A 14 6.049 -4.812 -6.934 1.00 0.00 C ATOM 172 O GLN A 14 6.920 -5.658 -7.138 1.00 0.00 O ATOM 173 CB GLN A 14 6.213 -2.320 -7.074 1.00 0.00 C ATOM 174 CG GLN A 14 6.053 -1.055 -7.901 1.00 0.00 C ATOM 175 CD GLN A 14 6.978 0.058 -7.450 1.00 0.00 C ATOM 176 OE1 GLN A 14 7.782 -0.120 -6.534 1.00 0.00 O ATOM 177 NE2 GLN A 14 6.870 1.215 -8.093 1.00 0.00 N ATOM 0 H GLN A 14 3.829 -3.310 -7.749 1.00 0.00 H new ATOM 0 HA GLN A 14 6.615 -3.703 -8.670 1.00 0.00 H new ATOM 0 HB2 GLN A 14 5.555 -2.263 -6.207 1.00 0.00 H new ATOM 0 HB3 GLN A 14 7.234 -2.371 -6.697 1.00 0.00 H new ATOM 0 HG2 GLN A 14 6.249 -1.283 -8.949 1.00 0.00 H new ATOM 0 HG3 GLN A 14 5.020 -0.712 -7.837 1.00 0.00 H new ATOM 0 HE21 GLN A 14 6.190 1.318 -8.846 1.00 0.00 H new ATOM 0 HE22 GLN A 14 7.467 2.000 -7.834 1.00 0.00 H new ATOM 186 N CYS A 15 5.190 -4.889 -5.923 1.00 0.00 N ATOM 187 CA CYS A 15 5.222 -5.995 -4.974 1.00 0.00 C ATOM 188 C CYS A 15 3.921 -6.792 -5.022 1.00 0.00 C ATOM 189 O CYS A 15 3.050 -6.528 -5.851 1.00 0.00 O ATOM 190 CB CYS A 15 5.459 -5.472 -3.556 1.00 0.00 C ATOM 191 SG CYS A 15 4.112 -4.427 -2.913 1.00 0.00 S ATOM 0 H CYS A 15 4.463 -4.198 -5.740 1.00 0.00 H new ATOM 0 HA CYS A 15 6.043 -6.655 -5.253 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.598 -6.320 -2.886 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.387 -4.900 -3.542 1.00 0.00 H new ATOM 0 HG CYS A 15 4.504 -3.188 -2.875 1.00 0.00 H new ATOM 196 N SER A 16 3.797 -7.767 -4.128 1.00 0.00 N ATOM 197 CA SER A 16 2.605 -8.604 -4.071 1.00 0.00 C ATOM 198 C SER A 16 1.420 -7.825 -3.508 1.00 0.00 C ATOM 199 O SER A 16 0.267 -8.225 -3.668 1.00 0.00 O ATOM 200 CB SER A 16 2.867 -9.845 -3.214 1.00 0.00 C ATOM 201 OG SER A 16 3.699 -10.768 -3.896 1.00 0.00 O ATOM 0 H SER A 16 4.507 -7.997 -3.433 1.00 0.00 H new ATOM 0 HA SER A 16 2.363 -8.917 -5.087 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.337 -9.551 -2.276 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.920 -10.322 -2.960 1.00 0.00 H new ATOM 0 HG SER A 16 3.853 -11.551 -3.328 1.00 0.00 H new ATOM 207 N TYR A 17 1.714 -6.711 -2.847 1.00 0.00 N ATOM 208 CA TYR A 17 0.674 -5.876 -2.257 1.00 0.00 C ATOM 209 C TYR A 17 -0.587 -5.887 -3.116 1.00 0.00 C ATOM 210 O TYR A 17 -0.534 -5.632 -4.319 1.00 0.00 O ATOM 211 CB TYR A 17 1.177 -4.441 -2.090 1.00 0.00 C ATOM 212 CG TYR A 17 0.122 -3.484 -1.583 1.00 0.00 C ATOM 213 CD1 TYR A 17 -0.958 -3.124 -2.381 1.00 0.00 C ATOM 214 CD2 TYR A 17 0.204 -2.940 -0.308 1.00 0.00 C ATOM 215 CE1 TYR A 17 -1.924 -2.250 -1.923 1.00 0.00 C ATOM 216 CE2 TYR A 17 -0.759 -2.066 0.159 1.00 0.00 C ATOM 217 CZ TYR A 17 -1.821 -1.724 -0.652 1.00 0.00 C ATOM 218 OH TYR A 17 -2.781 -0.853 -0.191 1.00 0.00 O ATOM 0 H TYR A 17 2.663 -6.365 -2.706 1.00 0.00 H new ATOM 0 HA TYR A 17 0.428 -6.285 -1.277 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.020 -4.439 -1.399 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.550 -4.082 -3.049 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -1.043 -3.535 -3.376 1.00 0.00 H new ATOM 0 HD2 TYR A 17 1.035 -3.205 0.330 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -2.756 -1.980 -2.557 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -0.681 -1.653 1.154 1.00 0.00 H new ATOM 0 HH TYR A 17 -2.560 -0.576 0.723 1.00 0.00 H new ATOM 228 N ALA A 18 -1.720 -6.185 -2.489 1.00 0.00 N ATOM 229 CA ALA A 18 -2.995 -6.227 -3.194 1.00 0.00 C ATOM 230 C ALA A 18 -4.111 -5.625 -2.346 1.00 0.00 C ATOM 231 O ALA A 18 -4.127 -5.777 -1.125 1.00 0.00 O ATOM 232 CB ALA A 18 -3.337 -7.659 -3.580 1.00 0.00 C ATOM 0 H ALA A 18 -1.781 -6.401 -1.494 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.901 -5.630 -4.101 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.292 -7.676 -4.106 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.558 -8.057 -4.230 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.407 -8.271 -2.681 1.00 0.00 H new ATOM 238 N SER A 19 -5.041 -4.939 -3.003 1.00 0.00 N ATOM 239 CA SER A 19 -6.159 -4.310 -2.309 1.00 0.00 C ATOM 240 C SER A 19 -7.458 -4.503 -3.084 1.00 0.00 C ATOM 241 O SER A 19 -7.473 -4.458 -4.314 1.00 0.00 O ATOM 242 CB SER A 19 -5.888 -2.818 -2.110 1.00 0.00 C ATOM 243 OG SER A 19 -6.660 -2.297 -1.042 1.00 0.00 O ATOM 0 H SER A 19 -5.043 -4.805 -4.014 1.00 0.00 H new ATOM 0 HA SER A 19 -6.264 -4.787 -1.334 1.00 0.00 H new ATOM 0 HB2 SER A 19 -4.829 -2.662 -1.907 1.00 0.00 H new ATOM 0 HB3 SER A 19 -6.120 -2.278 -3.028 1.00 0.00 H new ATOM 0 HG SER A 19 -6.072 -2.083 -0.288 1.00 0.00 H new ATOM 249 N ALA A 20 -8.548 -4.719 -2.355 1.00 0.00 N ATOM 250 CA ALA A 20 -9.854 -4.918 -2.973 1.00 0.00 C ATOM 251 C ALA A 20 -10.367 -3.625 -3.599 1.00 0.00 C ATOM 252 O ALA A 20 -11.288 -3.644 -4.416 1.00 0.00 O ATOM 253 CB ALA A 20 -10.848 -5.442 -1.948 1.00 0.00 C ATOM 0 H ALA A 20 -8.553 -4.761 -1.336 1.00 0.00 H new ATOM 0 HA ALA A 20 -9.745 -5.657 -3.767 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -11.819 -5.586 -2.423 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -10.494 -6.393 -1.551 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -10.945 -4.723 -1.135 1.00 0.00 H new ATOM 259 N ILE A 21 -9.767 -2.506 -3.209 1.00 0.00 N ATOM 260 CA ILE A 21 -10.164 -1.205 -3.732 1.00 0.00 C ATOM 261 C ILE A 21 -9.027 -0.557 -4.516 1.00 0.00 C ATOM 262 O ILE A 21 -7.886 -0.516 -4.056 1.00 0.00 O ATOM 263 CB ILE A 21 -10.602 -0.253 -2.603 1.00 0.00 C ATOM 264 CG1 ILE A 21 -11.777 -0.853 -1.828 1.00 0.00 C ATOM 265 CG2 ILE A 21 -10.975 1.108 -3.172 1.00 0.00 C ATOM 266 CD1 ILE A 21 -12.012 -0.198 -0.485 1.00 0.00 C ATOM 0 H ILE A 21 -9.004 -2.474 -2.533 1.00 0.00 H new ATOM 0 HA ILE A 21 -11.009 -1.378 -4.398 1.00 0.00 H new ATOM 0 HB ILE A 21 -9.767 -0.120 -1.915 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -12.682 -0.765 -2.430 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -11.597 -1.917 -1.678 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -11.282 1.769 -2.362 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -10.113 1.537 -3.684 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -11.797 0.994 -3.879 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -12.860 -0.674 0.008 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -11.122 -0.309 0.135 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -12.224 0.861 -0.629 1.00 0.00 H new ATOM 278 N LYS A 22 -9.347 -0.049 -5.701 1.00 0.00 N ATOM 279 CA LYS A 22 -8.354 0.600 -6.549 1.00 0.00 C ATOM 280 C LYS A 22 -7.690 1.762 -5.817 1.00 0.00 C ATOM 281 O LYS A 22 -6.477 1.768 -5.613 1.00 0.00 O ATOM 282 CB LYS A 22 -9.006 1.102 -7.839 1.00 0.00 C ATOM 283 CG LYS A 22 -8.036 1.226 -9.002 1.00 0.00 C ATOM 284 CD LYS A 22 -8.767 1.327 -10.330 1.00 0.00 C ATOM 285 CE LYS A 22 -7.874 0.915 -11.490 1.00 0.00 C ATOM 286 NZ LYS A 22 -8.350 1.479 -12.784 1.00 0.00 N ATOM 0 H LYS A 22 -10.287 -0.074 -6.096 1.00 0.00 H new ATOM 0 HA LYS A 22 -7.588 -0.135 -6.798 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -9.810 0.421 -8.118 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -9.462 2.074 -7.652 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -7.410 2.107 -8.862 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -7.371 0.362 -9.016 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -9.653 0.692 -10.308 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -9.111 2.350 -10.480 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -6.854 1.251 -11.301 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -7.844 -0.173 -11.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -7.715 1.175 -13.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -9.313 1.138 -12.978 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -8.354 2.518 -12.729 1.00 0.00 H new ATOM 300 N ALA A 23 -8.495 2.744 -5.422 1.00 0.00 N ATOM 301 CA ALA A 23 -7.985 3.909 -4.709 1.00 0.00 C ATOM 302 C ALA A 23 -6.941 3.506 -3.673 1.00 0.00 C ATOM 303 O ALA A 23 -5.893 4.138 -3.556 1.00 0.00 O ATOM 304 CB ALA A 23 -9.128 4.662 -4.044 1.00 0.00 C ATOM 0 H ALA A 23 -9.502 2.756 -5.584 1.00 0.00 H new ATOM 0 HA ALA A 23 -7.504 4.566 -5.434 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -8.733 5.529 -3.515 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -9.837 4.992 -4.803 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -9.634 4.005 -3.336 1.00 0.00 H new ATOM 310 N ASN A 24 -7.236 2.448 -2.923 1.00 0.00 N ATOM 311 CA ASN A 24 -6.323 1.962 -1.896 1.00 0.00 C ATOM 312 C ASN A 24 -4.947 1.669 -2.486 1.00 0.00 C ATOM 313 O ASN A 24 -3.927 2.127 -1.968 1.00 0.00 O ATOM 314 CB ASN A 24 -6.887 0.700 -1.239 1.00 0.00 C ATOM 315 CG ASN A 24 -7.861 1.017 -0.121 1.00 0.00 C ATOM 316 OD1 ASN A 24 -7.638 0.653 1.034 1.00 0.00 O ATOM 317 ND2 ASN A 24 -8.949 1.700 -0.460 1.00 0.00 N ATOM 0 H ASN A 24 -8.100 1.912 -3.008 1.00 0.00 H new ATOM 0 HA ASN A 24 -6.217 2.741 -1.141 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -7.389 0.094 -1.993 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -6.066 0.102 -0.844 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -9.640 1.943 0.250 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -9.093 1.981 -1.430 1.00 0.00 H new ATOM 324 N LEU A 25 -4.925 0.904 -3.572 1.00 0.00 N ATOM 325 CA LEU A 25 -3.674 0.551 -4.234 1.00 0.00 C ATOM 326 C LEU A 25 -2.947 1.798 -4.727 1.00 0.00 C ATOM 327 O LEU A 25 -1.751 1.964 -4.494 1.00 0.00 O ATOM 328 CB LEU A 25 -3.944 -0.394 -5.406 1.00 0.00 C ATOM 329 CG LEU A 25 -2.789 -0.589 -6.390 1.00 0.00 C ATOM 330 CD1 LEU A 25 -1.541 -1.061 -5.661 1.00 0.00 C ATOM 331 CD2 LEU A 25 -3.179 -1.578 -7.479 1.00 0.00 C ATOM 0 H LEU A 25 -5.759 0.516 -4.013 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.037 0.046 -3.508 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.222 -1.369 -5.005 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -4.806 -0.019 -5.958 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.570 0.370 -6.859 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.730 -1.194 -6.377 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -1.251 -0.318 -4.918 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -1.746 -2.009 -5.165 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.346 -1.705 -8.170 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -3.425 -2.539 -7.027 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.046 -1.199 -8.021 1.00 0.00 H new ATOM 343 N ASN A 26 -3.680 2.673 -5.408 1.00 0.00 N ATOM 344 CA ASN A 26 -3.106 3.906 -5.933 1.00 0.00 C ATOM 345 C ASN A 26 -2.189 4.560 -4.904 1.00 0.00 C ATOM 346 O ASN A 26 -1.043 4.896 -5.202 1.00 0.00 O ATOM 347 CB ASN A 26 -4.215 4.879 -6.336 1.00 0.00 C ATOM 348 CG ASN A 26 -3.684 6.265 -6.647 1.00 0.00 C ATOM 349 OD1 ASN A 26 -2.563 6.418 -7.131 1.00 0.00 O ATOM 350 ND2 ASN A 26 -4.490 7.284 -6.368 1.00 0.00 N ATOM 0 H ASN A 26 -4.672 2.551 -5.609 1.00 0.00 H new ATOM 0 HA ASN A 26 -2.515 3.656 -6.814 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -4.737 4.489 -7.210 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -4.946 4.946 -5.531 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -4.187 8.240 -6.555 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -5.412 7.110 -5.967 1.00 0.00 H new ATOM 357 N VAL A 27 -2.702 4.738 -3.690 1.00 0.00 N ATOM 358 CA VAL A 27 -1.930 5.350 -2.616 1.00 0.00 C ATOM 359 C VAL A 27 -0.708 4.507 -2.268 1.00 0.00 C ATOM 360 O VAL A 27 0.394 5.031 -2.099 1.00 0.00 O ATOM 361 CB VAL A 27 -2.785 5.542 -1.349 1.00 0.00 C ATOM 362 CG1 VAL A 27 -1.948 6.130 -0.223 1.00 0.00 C ATOM 363 CG2 VAL A 27 -3.987 6.426 -1.647 1.00 0.00 C ATOM 0 H VAL A 27 -3.649 4.467 -3.427 1.00 0.00 H new ATOM 0 HA VAL A 27 -1.604 6.326 -2.977 1.00 0.00 H new ATOM 0 HB VAL A 27 -3.150 4.567 -1.027 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.569 6.258 0.663 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -1.123 5.456 0.007 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.552 7.097 -0.531 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.580 6.551 -0.741 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -3.645 7.401 -1.994 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -4.599 5.960 -2.420 1.00 0.00 H new ATOM 373 N HIS A 28 -0.911 3.197 -2.161 1.00 0.00 N ATOM 374 CA HIS A 28 0.175 2.280 -1.834 1.00 0.00 C ATOM 375 C HIS A 28 1.394 2.546 -2.712 1.00 0.00 C ATOM 376 O HIS A 28 2.534 2.468 -2.251 1.00 0.00 O ATOM 377 CB HIS A 28 -0.284 0.832 -2.004 1.00 0.00 C ATOM 378 CG HIS A 28 0.832 -0.164 -1.921 1.00 0.00 C ATOM 379 ND1 HIS A 28 1.449 -0.505 -0.736 1.00 0.00 N ATOM 380 CD2 HIS A 28 1.440 -0.895 -2.884 1.00 0.00 C ATOM 381 CE1 HIS A 28 2.390 -1.401 -0.974 1.00 0.00 C ATOM 382 NE2 HIS A 28 2.405 -1.655 -2.270 1.00 0.00 N ATOM 0 H HIS A 28 -1.817 2.748 -2.296 1.00 0.00 H new ATOM 0 HA HIS A 28 0.456 2.445 -0.794 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.023 0.602 -1.237 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -0.782 0.728 -2.968 1.00 0.00 H new ATOM 0 HD2 HIS A 28 1.209 -0.883 -3.939 1.00 0.00 H new ATOM 0 HE1 HIS A 28 3.037 -1.850 -0.235 1.00 0.00 H new ATOM 0 HE2 HIS A 28 3.032 -2.309 -2.739 1.00 0.00 H new ATOM 390 N LEU A 29 1.148 2.860 -3.979 1.00 0.00 N ATOM 391 CA LEU A 29 2.225 3.138 -4.922 1.00 0.00 C ATOM 392 C LEU A 29 2.911 4.460 -4.593 1.00 0.00 C ATOM 393 O LEU A 29 4.138 4.556 -4.612 1.00 0.00 O ATOM 394 CB LEU A 29 1.682 3.174 -6.352 1.00 0.00 C ATOM 395 CG LEU A 29 1.116 1.859 -6.889 1.00 0.00 C ATOM 396 CD1 LEU A 29 -0.010 2.126 -7.875 1.00 0.00 C ATOM 397 CD2 LEU A 29 2.215 1.033 -7.541 1.00 0.00 C ATOM 0 H LEU A 29 0.211 2.928 -4.377 1.00 0.00 H new ATOM 0 HA LEU A 29 2.961 2.338 -4.839 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.899 3.931 -6.403 1.00 0.00 H new ATOM 0 HB3 LEU A 29 2.483 3.499 -7.015 1.00 0.00 H new ATOM 0 HG LEU A 29 0.710 1.291 -6.052 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -0.400 1.179 -8.247 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -0.808 2.677 -7.376 1.00 0.00 H new ATOM 0 HD13 LEU A 29 0.370 2.715 -8.710 1.00 0.00 H new ATOM 0 HD21 LEU A 29 1.795 0.101 -7.918 1.00 0.00 H new ATOM 0 HD22 LEU A 29 2.651 1.595 -8.367 1.00 0.00 H new ATOM 0 HD23 LEU A 29 2.988 0.811 -6.806 1.00 0.00 H new ATOM 409 N ARG A 30 2.110 5.476 -4.289 1.00 0.00 N ATOM 410 CA ARG A 30 2.640 6.792 -3.954 1.00 0.00 C ATOM 411 C ARG A 30 3.889 6.671 -3.087 1.00 0.00 C ATOM 412 O ARG A 30 4.736 7.565 -3.069 1.00 0.00 O ATOM 413 CB ARG A 30 1.580 7.622 -3.227 1.00 0.00 C ATOM 414 CG ARG A 30 0.406 8.017 -4.108 1.00 0.00 C ATOM 415 CD ARG A 30 -0.506 9.013 -3.408 1.00 0.00 C ATOM 416 NE ARG A 30 0.192 10.251 -3.072 1.00 0.00 N ATOM 417 CZ ARG A 30 -0.422 11.416 -2.898 1.00 0.00 C ATOM 418 NH1 ARG A 30 -1.739 11.502 -3.026 1.00 0.00 N ATOM 419 NH2 ARG A 30 0.282 12.499 -2.593 1.00 0.00 N ATOM 0 H ARG A 30 1.092 5.413 -4.268 1.00 0.00 H new ATOM 0 HA ARG A 30 2.911 7.294 -4.883 1.00 0.00 H new ATOM 0 HB2 ARG A 30 1.208 7.054 -2.374 1.00 0.00 H new ATOM 0 HB3 ARG A 30 2.046 8.524 -2.831 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.777 8.452 -5.036 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -0.164 7.128 -4.377 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -1.357 9.239 -4.051 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -0.904 8.563 -2.499 1.00 0.00 H new ATOM 0 HE ARG A 30 1.206 10.219 -2.965 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -2.284 10.672 -3.259 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -2.207 12.398 -2.892 1.00 0.00 H new ATOM 0 HH21 ARG A 30 1.295 12.437 -2.492 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -0.190 13.393 -2.460 1.00 0.00 H new ATOM 433 N LYS A 31 3.998 5.560 -2.367 1.00 0.00 N ATOM 434 CA LYS A 31 5.143 5.319 -1.497 1.00 0.00 C ATOM 435 C LYS A 31 6.262 4.611 -2.254 1.00 0.00 C ATOM 436 O LYS A 31 7.442 4.899 -2.052 1.00 0.00 O ATOM 437 CB LYS A 31 4.724 4.484 -0.286 1.00 0.00 C ATOM 438 CG LYS A 31 3.596 5.105 0.520 1.00 0.00 C ATOM 439 CD LYS A 31 2.764 4.045 1.224 1.00 0.00 C ATOM 440 CE LYS A 31 2.033 4.619 2.427 1.00 0.00 C ATOM 441 NZ LYS A 31 1.746 3.576 3.451 1.00 0.00 N ATOM 0 H LYS A 31 3.306 4.811 -2.369 1.00 0.00 H new ATOM 0 HA LYS A 31 5.515 6.284 -1.153 1.00 0.00 H new ATOM 0 HB2 LYS A 31 4.415 3.496 -0.626 1.00 0.00 H new ATOM 0 HB3 LYS A 31 5.588 4.342 0.363 1.00 0.00 H new ATOM 0 HG2 LYS A 31 4.010 5.793 1.257 1.00 0.00 H new ATOM 0 HG3 LYS A 31 2.957 5.692 -0.139 1.00 0.00 H new ATOM 0 HD2 LYS A 31 2.042 3.624 0.525 1.00 0.00 H new ATOM 0 HD3 LYS A 31 3.410 3.228 1.545 1.00 0.00 H new ATOM 0 HE2 LYS A 31 2.634 5.411 2.874 1.00 0.00 H new ATOM 0 HE3 LYS A 31 1.098 5.075 2.101 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 1.247 4.007 4.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 1.151 2.833 3.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 2.639 3.159 3.781 1.00 0.00 H new ATOM 455 N HIS A 32 5.884 3.683 -3.128 1.00 0.00 N ATOM 456 CA HIS A 32 6.856 2.935 -3.917 1.00 0.00 C ATOM 457 C HIS A 32 7.733 3.877 -4.735 1.00 0.00 C ATOM 458 O HIS A 32 8.938 3.660 -4.872 1.00 0.00 O ATOM 459 CB HIS A 32 6.142 1.950 -4.844 1.00 0.00 C ATOM 460 CG HIS A 32 5.929 0.599 -4.234 1.00 0.00 C ATOM 461 ND1 HIS A 32 6.965 -0.210 -3.817 1.00 0.00 N ATOM 462 CD2 HIS A 32 4.791 -0.083 -3.970 1.00 0.00 C ATOM 463 CE1 HIS A 32 6.473 -1.332 -3.324 1.00 0.00 C ATOM 464 NE2 HIS A 32 5.155 -1.281 -3.405 1.00 0.00 N ATOM 0 H HIS A 32 4.912 3.431 -3.307 1.00 0.00 H new ATOM 0 HA HIS A 32 7.494 2.379 -3.230 1.00 0.00 H new ATOM 0 HB2 HIS A 32 5.176 2.367 -5.129 1.00 0.00 H new ATOM 0 HB3 HIS A 32 6.724 1.839 -5.759 1.00 0.00 H new ATOM 0 HD1 HIS A 32 7.956 0.022 -3.880 1.00 0.00 H new ATOM 0 HD2 HIS A 32 3.783 0.252 -4.167 1.00 0.00 H new ATOM 0 HE1 HIS A 32 7.050 -2.152 -2.923 1.00 0.00 H new ATOM 472 N THR A 33 7.122 4.926 -5.277 1.00 0.00 N ATOM 473 CA THR A 33 7.846 5.901 -6.083 1.00 0.00 C ATOM 474 C THR A 33 8.509 6.956 -5.205 1.00 0.00 C ATOM 475 O THR A 33 8.726 8.088 -5.634 1.00 0.00 O ATOM 476 CB THR A 33 6.915 6.600 -7.091 1.00 0.00 C ATOM 477 OG1 THR A 33 7.664 7.519 -7.894 1.00 0.00 O ATOM 478 CG2 THR A 33 5.797 7.340 -6.372 1.00 0.00 C ATOM 0 H THR A 33 6.127 5.122 -5.172 1.00 0.00 H new ATOM 0 HA THR A 33 8.613 5.352 -6.629 1.00 0.00 H new ATOM 0 HB THR A 33 6.471 5.838 -7.731 1.00 0.00 H new ATOM 0 HG1 THR A 33 8.180 8.116 -7.313 1.00 0.00 H new ATOM 0 HG21 THR A 33 5.152 7.826 -7.104 1.00 0.00 H new ATOM 0 HG22 THR A 33 5.211 6.633 -5.785 1.00 0.00 H new ATOM 0 HG23 THR A 33 6.226 8.093 -5.710 1.00 0.00 H new