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 17 TYR OH : rot -42:sc= 0.0701 USER MOD Set 1.2: A 19 SER OG : rot 110:sc= -0.152 USER MOD Set 2.1: A 12 CYS SG : rot -161:sc= -0.173 USER MOD Set 2.2: A 15 CYS SG : rot -155:sc= -3.79! USER MOD Set 2.3: A 28 HIS : no HD1:sc= 0.117 K(o=-4,f=-9.4) USER MOD Set 2.4: A 32 HIS : no HE2:sc= -0.115 K(o=-4,f=-9.2) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.025) USER MOD Single : A 14 GLN : amide:sc= -0.667 K(o=-0.67,f=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -161:sc= -0.0233 (180deg=-0.204) USER MOD Single : A 24 ASN : amide:sc= -2.69 K(o=-2.7,f=-9.1!) USER MOD Single : A 26 ASN : amide:sc= -6.33! C(o=-6.3!,f=-13!) USER MOD Single : A 31 LYS NZ :NH3+ -162:sc= -0.227 (180deg=-0.331) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 88 N PRO A 9 -8.429 -8.485 -6.129 1.00 0.00 N ATOM 89 CA PRO A 9 -8.237 -8.351 -7.576 1.00 0.00 C ATOM 90 C PRO A 9 -7.089 -7.410 -7.925 1.00 0.00 C ATOM 91 O PRO A 9 -6.205 -7.757 -8.709 1.00 0.00 O ATOM 92 CB PRO A 9 -9.569 -7.771 -8.058 1.00 0.00 C ATOM 93 CG PRO A 9 -10.124 -7.060 -6.872 1.00 0.00 C ATOM 94 CD PRO A 9 -9.673 -7.845 -5.671 1.00 0.00 C ATOM 0 HA PRO A 9 -7.976 -9.301 -8.042 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -9.424 -7.089 -8.896 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -10.243 -8.557 -8.399 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -9.760 -6.034 -6.827 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -11.212 -7.011 -6.920 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -9.499 -7.199 -4.811 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -10.417 -8.583 -5.370 1.00 0.00 H new ATOM 102 N TYR A 10 -7.108 -6.219 -7.337 1.00 0.00 N ATOM 103 CA TYR A 10 -6.069 -5.227 -7.587 1.00 0.00 C ATOM 104 C TYR A 10 -4.735 -5.674 -6.997 1.00 0.00 C ATOM 105 O TYR A 10 -4.649 -6.024 -5.820 1.00 0.00 O ATOM 106 CB TYR A 10 -6.472 -3.875 -6.997 1.00 0.00 C ATOM 107 CG TYR A 10 -7.830 -3.394 -7.457 1.00 0.00 C ATOM 108 CD1 TYR A 10 -8.989 -3.794 -6.803 1.00 0.00 C ATOM 109 CD2 TYR A 10 -7.954 -2.539 -8.545 1.00 0.00 C ATOM 110 CE1 TYR A 10 -10.231 -3.357 -7.221 1.00 0.00 C ATOM 111 CE2 TYR A 10 -9.192 -2.097 -8.969 1.00 0.00 C ATOM 112 CZ TYR A 10 -10.328 -2.509 -8.304 1.00 0.00 C ATOM 113 OH TYR A 10 -11.563 -2.071 -8.722 1.00 0.00 O ATOM 0 H TYR A 10 -7.831 -5.917 -6.684 1.00 0.00 H new ATOM 0 HA TYR A 10 -5.953 -5.125 -8.666 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -6.471 -3.948 -5.909 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -5.722 -3.132 -7.267 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -8.918 -4.458 -5.954 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -7.067 -2.214 -9.068 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -11.122 -3.678 -6.702 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -9.270 -1.432 -9.817 1.00 0.00 H new ATOM 0 HH TYR A 10 -11.456 -1.480 -9.496 1.00 0.00 H new ATOM 123 N LYS A 11 -3.695 -5.660 -7.824 1.00 0.00 N ATOM 124 CA LYS A 11 -2.363 -6.062 -7.387 1.00 0.00 C ATOM 125 C LYS A 11 -1.343 -4.965 -7.674 1.00 0.00 C ATOM 126 O LYS A 11 -1.489 -4.200 -8.627 1.00 0.00 O ATOM 127 CB LYS A 11 -1.945 -7.358 -8.085 1.00 0.00 C ATOM 128 CG LYS A 11 -2.354 -8.613 -7.333 1.00 0.00 C ATOM 129 CD LYS A 11 -3.840 -8.893 -7.483 1.00 0.00 C ATOM 130 CE LYS A 11 -4.157 -10.362 -7.250 1.00 0.00 C ATOM 131 NZ LYS A 11 -3.772 -10.801 -5.880 1.00 0.00 N ATOM 0 H LYS A 11 -3.749 -5.374 -8.802 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.396 -6.231 -6.311 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.385 -7.382 -9.082 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.863 -7.358 -8.214 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.783 -9.464 -7.705 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.108 -8.502 -6.277 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.400 -8.282 -6.775 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.167 -8.603 -8.482 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.223 -10.532 -7.400 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.631 -10.969 -7.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.080 -11.783 -5.731 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.739 -10.743 -5.774 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.227 -10.184 -5.177 1.00 0.00 H new ATOM 145 N CYS A 12 -0.307 -4.895 -6.844 1.00 0.00 N ATOM 146 CA CYS A 12 0.739 -3.893 -7.008 1.00 0.00 C ATOM 147 C CYS A 12 1.778 -4.354 -8.026 1.00 0.00 C ATOM 148 O CYS A 12 2.279 -5.477 -7.974 1.00 0.00 O ATOM 149 CB CYS A 12 1.415 -3.607 -5.666 1.00 0.00 C ATOM 150 SG CYS A 12 2.615 -2.237 -5.715 1.00 0.00 S ATOM 0 H CYS A 12 -0.170 -5.521 -6.051 1.00 0.00 H new ATOM 0 HA CYS A 12 0.277 -2.977 -7.376 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.648 -3.378 -4.926 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.924 -4.510 -5.328 1.00 0.00 H new ATOM 0 HG CYS A 12 3.404 -2.314 -4.685 1.00 0.00 H new ATOM 155 N PRO A 13 2.111 -3.466 -8.975 1.00 0.00 N ATOM 156 CA PRO A 13 3.093 -3.758 -10.023 1.00 0.00 C ATOM 157 C PRO A 13 4.514 -3.852 -9.475 1.00 0.00 C ATOM 158 O PRO A 13 5.403 -4.401 -10.125 1.00 0.00 O ATOM 159 CB PRO A 13 2.965 -2.564 -10.972 1.00 0.00 C ATOM 160 CG PRO A 13 2.441 -1.459 -10.122 1.00 0.00 C ATOM 161 CD PRO A 13 1.553 -2.109 -9.098 1.00 0.00 C ATOM 0 HA PRO A 13 2.907 -4.721 -10.499 1.00 0.00 H new ATOM 0 HB2 PRO A 13 3.928 -2.303 -11.412 1.00 0.00 H new ATOM 0 HB3 PRO A 13 2.287 -2.785 -11.797 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.255 -0.915 -9.643 1.00 0.00 H new ATOM 0 HG3 PRO A 13 1.884 -0.737 -10.720 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.579 -1.576 -8.147 1.00 0.00 H new ATOM 0 HD3 PRO A 13 0.513 -2.130 -9.423 1.00 0.00 H new ATOM 169 N GLN A 14 4.718 -3.314 -8.277 1.00 0.00 N ATOM 170 CA GLN A 14 6.031 -3.338 -7.644 1.00 0.00 C ATOM 171 C GLN A 14 6.167 -4.542 -6.717 1.00 0.00 C ATOM 172 O GLN A 14 7.052 -5.379 -6.896 1.00 0.00 O ATOM 173 CB GLN A 14 6.265 -2.046 -6.858 1.00 0.00 C ATOM 174 CG GLN A 14 6.082 -0.787 -7.690 1.00 0.00 C ATOM 175 CD GLN A 14 7.333 -0.408 -8.458 1.00 0.00 C ATOM 176 OE1 GLN A 14 7.636 -0.990 -9.499 1.00 0.00 O ATOM 177 NE2 GLN A 14 8.067 0.573 -7.946 1.00 0.00 N ATOM 0 H GLN A 14 3.992 -2.857 -7.726 1.00 0.00 H new ATOM 0 HA GLN A 14 6.783 -3.420 -8.429 1.00 0.00 H new ATOM 0 HB2 GLN A 14 5.578 -2.016 -6.012 1.00 0.00 H new ATOM 0 HB3 GLN A 14 7.275 -2.057 -6.448 1.00 0.00 H new ATOM 0 HG2 GLN A 14 5.261 -0.936 -8.391 1.00 0.00 H new ATOM 0 HG3 GLN A 14 5.798 0.038 -7.036 1.00 0.00 H new ATOM 0 HE21 GLN A 14 7.778 1.028 -7.080 1.00 0.00 H new ATOM 0 HE22 GLN A 14 8.920 0.872 -8.419 1.00 0.00 H new ATOM 186 N CYS A 15 5.284 -4.623 -5.727 1.00 0.00 N ATOM 187 CA CYS A 15 5.305 -5.724 -4.772 1.00 0.00 C ATOM 188 C CYS A 15 4.052 -6.584 -4.906 1.00 0.00 C ATOM 189 O CYS A 15 3.216 -6.350 -5.779 1.00 0.00 O ATOM 190 CB CYS A 15 5.416 -5.185 -3.344 1.00 0.00 C ATOM 191 SG CYS A 15 3.870 -4.472 -2.695 1.00 0.00 S ATOM 0 H CYS A 15 4.545 -3.939 -5.565 1.00 0.00 H new ATOM 0 HA CYS A 15 6.175 -6.344 -4.989 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.735 -5.993 -2.686 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.195 -4.423 -3.314 1.00 0.00 H new ATOM 0 HG CYS A 15 4.148 -3.605 -1.767 1.00 0.00 H new ATOM 196 N SER A 16 3.929 -7.581 -4.035 1.00 0.00 N ATOM 197 CA SER A 16 2.780 -8.479 -4.058 1.00 0.00 C ATOM 198 C SER A 16 1.627 -7.907 -3.239 1.00 0.00 C ATOM 199 O SER A 16 0.844 -8.650 -2.646 1.00 0.00 O ATOM 200 CB SER A 16 3.172 -9.856 -3.517 1.00 0.00 C ATOM 201 OG SER A 16 4.002 -10.547 -4.434 1.00 0.00 O ATOM 0 H SER A 16 4.611 -7.787 -3.305 1.00 0.00 H new ATOM 0 HA SER A 16 2.451 -8.583 -5.092 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.692 -9.742 -2.566 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.274 -10.442 -3.321 1.00 0.00 H new ATOM 0 HG SER A 16 4.240 -11.423 -4.064 1.00 0.00 H new ATOM 207 N TYR A 17 1.529 -6.583 -3.212 1.00 0.00 N ATOM 208 CA TYR A 17 0.474 -5.910 -2.464 1.00 0.00 C ATOM 209 C TYR A 17 -0.819 -5.858 -3.273 1.00 0.00 C ATOM 210 O TYR A 17 -0.853 -5.308 -4.374 1.00 0.00 O ATOM 211 CB TYR A 17 0.910 -4.493 -2.087 1.00 0.00 C ATOM 212 CG TYR A 17 -0.217 -3.630 -1.569 1.00 0.00 C ATOM 213 CD1 TYR A 17 -1.104 -3.013 -2.443 1.00 0.00 C ATOM 214 CD2 TYR A 17 -0.395 -3.430 -0.206 1.00 0.00 C ATOM 215 CE1 TYR A 17 -2.136 -2.222 -1.974 1.00 0.00 C ATOM 216 CE2 TYR A 17 -1.425 -2.642 0.272 1.00 0.00 C ATOM 217 CZ TYR A 17 -2.292 -2.040 -0.616 1.00 0.00 C ATOM 218 OH TYR A 17 -3.318 -1.254 -0.144 1.00 0.00 O ATOM 0 H TYR A 17 2.167 -5.954 -3.699 1.00 0.00 H new ATOM 0 HA TYR A 17 0.290 -6.480 -1.553 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.690 -4.552 -1.328 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.352 -4.013 -2.961 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -0.985 -3.154 -3.507 1.00 0.00 H new ATOM 0 HD2 TYR A 17 0.283 -3.898 0.492 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -2.816 -1.749 -2.667 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -1.550 -2.498 1.335 1.00 0.00 H new ATOM 0 HH TYR A 17 -3.402 -0.454 -0.704 1.00 0.00 H new ATOM 228 N ALA A 18 -1.880 -6.433 -2.718 1.00 0.00 N ATOM 229 CA ALA A 18 -3.176 -6.451 -3.385 1.00 0.00 C ATOM 230 C ALA A 18 -4.266 -5.882 -2.482 1.00 0.00 C ATOM 231 O ALA A 18 -4.280 -6.132 -1.277 1.00 0.00 O ATOM 232 CB ALA A 18 -3.529 -7.867 -3.814 1.00 0.00 C ATOM 0 H ALA A 18 -1.868 -6.893 -1.808 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.110 -5.821 -4.272 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.499 -7.865 -4.311 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.770 -8.239 -4.502 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.571 -8.513 -2.937 1.00 0.00 H new ATOM 238 N SER A 19 -5.177 -5.116 -3.073 1.00 0.00 N ATOM 239 CA SER A 19 -6.268 -4.508 -2.321 1.00 0.00 C ATOM 240 C SER A 19 -7.601 -4.715 -3.035 1.00 0.00 C ATOM 241 O SER A 19 -7.640 -4.980 -4.236 1.00 0.00 O ATOM 242 CB SER A 19 -6.009 -3.013 -2.124 1.00 0.00 C ATOM 243 OG SER A 19 -6.662 -2.531 -0.963 1.00 0.00 O ATOM 0 H SER A 19 -5.181 -4.902 -4.070 1.00 0.00 H new ATOM 0 HA SER A 19 -6.318 -4.992 -1.346 1.00 0.00 H new ATOM 0 HB2 SER A 19 -4.937 -2.834 -2.043 1.00 0.00 H new ATOM 0 HB3 SER A 19 -6.359 -2.462 -2.997 1.00 0.00 H new ATOM 0 HG SER A 19 -5.995 -2.316 -0.278 1.00 0.00 H new ATOM 249 N ALA A 20 -8.692 -4.591 -2.285 1.00 0.00 N ATOM 250 CA ALA A 20 -10.027 -4.763 -2.845 1.00 0.00 C ATOM 251 C ALA A 20 -10.507 -3.483 -3.521 1.00 0.00 C ATOM 252 O ALA A 20 -11.418 -3.512 -4.349 1.00 0.00 O ATOM 253 CB ALA A 20 -11.004 -5.186 -1.758 1.00 0.00 C ATOM 0 H ALA A 20 -8.677 -4.372 -1.289 1.00 0.00 H new ATOM 0 HA ALA A 20 -9.980 -5.547 -3.601 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -11.997 -5.311 -2.190 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -10.677 -6.130 -1.322 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -11.039 -4.421 -0.983 1.00 0.00 H new ATOM 259 N ILE A 21 -9.889 -2.362 -3.163 1.00 0.00 N ATOM 260 CA ILE A 21 -10.254 -1.073 -3.736 1.00 0.00 C ATOM 261 C ILE A 21 -9.108 -0.493 -4.558 1.00 0.00 C ATOM 262 O ILE A 21 -7.956 -0.491 -4.124 1.00 0.00 O ATOM 263 CB ILE A 21 -10.650 -0.063 -2.643 1.00 0.00 C ATOM 264 CG1 ILE A 21 -11.767 -0.636 -1.768 1.00 0.00 C ATOM 265 CG2 ILE A 21 -11.084 1.253 -3.270 1.00 0.00 C ATOM 266 CD1 ILE A 21 -11.949 0.102 -0.461 1.00 0.00 C ATOM 0 H ILE A 21 -9.133 -2.321 -2.479 1.00 0.00 H new ATOM 0 HA ILE A 21 -11.112 -1.248 -4.385 1.00 0.00 H new ATOM 0 HB ILE A 21 -9.781 0.126 -2.013 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -12.704 -0.609 -2.325 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -11.551 -1.684 -1.558 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -11.361 1.956 -2.485 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -10.262 1.666 -3.854 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -11.941 1.081 -3.921 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -12.757 -0.359 0.107 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -11.026 0.053 0.116 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -12.196 1.144 -0.663 1.00 0.00 H new ATOM 278 N LYS A 22 -9.432 0.002 -5.747 1.00 0.00 N ATOM 279 CA LYS A 22 -8.432 0.590 -6.631 1.00 0.00 C ATOM 280 C LYS A 22 -7.658 1.694 -5.918 1.00 0.00 C ATOM 281 O LYS A 22 -6.433 1.637 -5.812 1.00 0.00 O ATOM 282 CB LYS A 22 -9.098 1.150 -7.889 1.00 0.00 C ATOM 283 CG LYS A 22 -8.150 1.930 -8.784 1.00 0.00 C ATOM 284 CD LYS A 22 -7.490 1.030 -9.815 1.00 0.00 C ATOM 285 CE LYS A 22 -6.176 0.461 -9.299 1.00 0.00 C ATOM 286 NZ LYS A 22 -5.113 1.501 -9.225 1.00 0.00 N ATOM 0 H LYS A 22 -10.381 0.008 -6.122 1.00 0.00 H new ATOM 0 HA LYS A 22 -7.731 -0.194 -6.918 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -9.528 0.327 -8.459 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -9.923 1.799 -7.595 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.698 2.725 -9.291 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -7.384 2.409 -8.174 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -8.165 0.214 -10.072 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -7.309 1.594 -10.730 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -6.331 0.029 -8.310 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -5.848 -0.347 -9.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -4.180 1.042 -9.187 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.165 2.111 -10.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.250 2.078 -8.370 1.00 0.00 H new ATOM 300 N ALA A 23 -8.380 2.697 -5.430 1.00 0.00 N ATOM 301 CA ALA A 23 -7.761 3.812 -4.724 1.00 0.00 C ATOM 302 C ALA A 23 -6.742 3.317 -3.704 1.00 0.00 C ATOM 303 O ALA A 23 -5.612 3.802 -3.657 1.00 0.00 O ATOM 304 CB ALA A 23 -8.825 4.660 -4.042 1.00 0.00 C ATOM 0 H ALA A 23 -9.395 2.760 -5.511 1.00 0.00 H new ATOM 0 HA ALA A 23 -7.235 4.427 -5.455 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -8.349 5.489 -3.518 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -9.514 5.051 -4.791 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -9.375 4.048 -3.328 1.00 0.00 H new ATOM 310 N ASN A 24 -7.149 2.350 -2.888 1.00 0.00 N ATOM 311 CA ASN A 24 -6.270 1.791 -1.867 1.00 0.00 C ATOM 312 C ASN A 24 -4.905 1.445 -2.454 1.00 0.00 C ATOM 313 O ASN A 24 -3.890 1.483 -1.758 1.00 0.00 O ATOM 314 CB ASN A 24 -6.903 0.544 -1.247 1.00 0.00 C ATOM 315 CG ASN A 24 -7.758 0.869 -0.038 1.00 0.00 C ATOM 316 OD1 ASN A 24 -8.983 0.749 -0.079 1.00 0.00 O ATOM 317 ND2 ASN A 24 -7.115 1.285 1.047 1.00 0.00 N ATOM 0 H ASN A 24 -8.081 1.937 -2.914 1.00 0.00 H new ATOM 0 HA ASN A 24 -6.131 2.544 -1.091 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -7.514 0.040 -1.996 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -6.117 -0.152 -0.956 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -7.638 1.520 1.891 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -6.099 1.370 1.036 1.00 0.00 H new ATOM 324 N LEU A 25 -4.889 1.108 -3.739 1.00 0.00 N ATOM 325 CA LEU A 25 -3.649 0.755 -4.421 1.00 0.00 C ATOM 326 C LEU A 25 -2.917 2.004 -4.903 1.00 0.00 C ATOM 327 O LEU A 25 -1.702 2.120 -4.753 1.00 0.00 O ATOM 328 CB LEU A 25 -3.940 -0.168 -5.606 1.00 0.00 C ATOM 329 CG LEU A 25 -2.777 -0.412 -6.568 1.00 0.00 C ATOM 330 CD1 LEU A 25 -1.546 -0.882 -5.809 1.00 0.00 C ATOM 331 CD2 LEU A 25 -3.170 -1.427 -7.632 1.00 0.00 C ATOM 0 H LEU A 25 -5.720 1.072 -4.329 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.009 0.233 -3.710 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.272 -1.131 -5.218 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -4.772 0.252 -6.172 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.536 0.529 -7.063 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.729 -1.051 -6.510 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -1.252 -0.122 -5.085 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -1.773 -1.811 -5.287 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.331 -1.589 -8.308 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -3.438 -2.369 -7.154 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.023 -1.051 -8.196 1.00 0.00 H new ATOM 343 N ASN A 26 -3.668 2.937 -5.480 1.00 0.00 N ATOM 344 CA ASN A 26 -3.091 4.179 -5.982 1.00 0.00 C ATOM 345 C ASN A 26 -2.245 4.858 -4.910 1.00 0.00 C ATOM 346 O ASN A 26 -1.177 5.400 -5.197 1.00 0.00 O ATOM 347 CB ASN A 26 -4.197 5.126 -6.451 1.00 0.00 C ATOM 348 CG ASN A 26 -4.663 6.061 -5.351 1.00 0.00 C ATOM 349 OD1 ASN A 26 -5.755 5.900 -4.806 1.00 0.00 O ATOM 350 ND2 ASN A 26 -3.834 7.044 -5.020 1.00 0.00 N ATOM 0 H ASN A 26 -4.676 2.857 -5.611 1.00 0.00 H new ATOM 0 HA ASN A 26 -2.447 3.936 -6.827 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -3.835 5.714 -7.294 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -5.044 4.541 -6.810 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -4.093 7.704 -4.287 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -2.938 7.139 -5.499 1.00 0.00 H new ATOM 357 N VAL A 27 -2.729 4.825 -3.672 1.00 0.00 N ATOM 358 CA VAL A 27 -2.017 5.436 -2.556 1.00 0.00 C ATOM 359 C VAL A 27 -0.810 4.598 -2.150 1.00 0.00 C ATOM 360 O VAL A 27 0.222 5.133 -1.744 1.00 0.00 O ATOM 361 CB VAL A 27 -2.938 5.616 -1.334 1.00 0.00 C ATOM 362 CG1 VAL A 27 -2.212 6.358 -0.223 1.00 0.00 C ATOM 363 CG2 VAL A 27 -4.212 6.346 -1.731 1.00 0.00 C ATOM 0 H VAL A 27 -3.611 4.381 -3.417 1.00 0.00 H new ATOM 0 HA VAL A 27 -1.679 6.415 -2.894 1.00 0.00 H new ATOM 0 HB VAL A 27 -3.213 4.630 -0.959 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.878 6.476 0.632 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -1.332 5.791 0.079 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.905 7.340 -0.582 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.851 6.465 -0.856 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -3.959 7.328 -2.131 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -4.740 5.769 -2.490 1.00 0.00 H new ATOM 373 N HIS A 28 -0.947 3.280 -2.262 1.00 0.00 N ATOM 374 CA HIS A 28 0.134 2.367 -1.907 1.00 0.00 C ATOM 375 C HIS A 28 1.370 2.629 -2.763 1.00 0.00 C ATOM 376 O HIS A 28 2.501 2.479 -2.300 1.00 0.00 O ATOM 377 CB HIS A 28 -0.319 0.917 -2.076 1.00 0.00 C ATOM 378 CG HIS A 28 0.787 -0.080 -1.915 1.00 0.00 C ATOM 379 ND1 HIS A 28 1.202 -0.553 -0.688 1.00 0.00 N ATOM 380 CD2 HIS A 28 1.566 -0.694 -2.836 1.00 0.00 C ATOM 381 CE1 HIS A 28 2.189 -1.414 -0.861 1.00 0.00 C ATOM 382 NE2 HIS A 28 2.429 -1.518 -2.156 1.00 0.00 N ATOM 0 H HIS A 28 -1.795 2.821 -2.595 1.00 0.00 H new ATOM 0 HA HIS A 28 0.394 2.540 -0.863 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.100 0.702 -1.346 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -0.764 0.797 -3.064 1.00 0.00 H new ATOM 0 HD2 HIS A 28 1.518 -0.561 -3.907 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.711 -1.943 -0.077 1.00 0.00 H new ATOM 0 HE2 HIS A 28 3.140 -2.113 -2.582 1.00 0.00 H new ATOM 390 N LEU A 29 1.146 3.020 -4.012 1.00 0.00 N ATOM 391 CA LEU A 29 2.241 3.303 -4.933 1.00 0.00 C ATOM 392 C LEU A 29 2.954 4.596 -4.552 1.00 0.00 C ATOM 393 O LEU A 29 4.182 4.675 -4.592 1.00 0.00 O ATOM 394 CB LEU A 29 1.716 3.400 -6.367 1.00 0.00 C ATOM 395 CG LEU A 29 1.097 2.126 -6.943 1.00 0.00 C ATOM 396 CD1 LEU A 29 0.001 2.468 -7.939 1.00 0.00 C ATOM 397 CD2 LEU A 29 2.166 1.263 -7.598 1.00 0.00 C ATOM 0 H LEU A 29 0.216 3.148 -4.411 1.00 0.00 H new ATOM 0 HA LEU A 29 2.957 2.483 -4.869 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.969 4.193 -6.406 1.00 0.00 H new ATOM 0 HB3 LEU A 29 2.539 3.705 -7.014 1.00 0.00 H new ATOM 0 HG LEU A 29 0.652 1.559 -6.125 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -0.428 1.549 -8.338 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -0.778 3.044 -7.439 1.00 0.00 H new ATOM 0 HD13 LEU A 29 0.421 3.056 -8.755 1.00 0.00 H new ATOM 0 HD21 LEU A 29 1.708 0.361 -8.002 1.00 0.00 H new ATOM 0 HD22 LEU A 29 2.641 1.822 -8.405 1.00 0.00 H new ATOM 0 HD23 LEU A 29 2.916 0.988 -6.857 1.00 0.00 H new ATOM 409 N ARG A 30 2.175 5.607 -4.180 1.00 0.00 N ATOM 410 CA ARG A 30 2.732 6.897 -3.791 1.00 0.00 C ATOM 411 C ARG A 30 3.997 6.714 -2.957 1.00 0.00 C ATOM 412 O ARG A 30 4.858 7.592 -2.914 1.00 0.00 O ATOM 413 CB ARG A 30 1.700 7.704 -3.001 1.00 0.00 C ATOM 414 CG ARG A 30 0.719 8.463 -3.879 1.00 0.00 C ATOM 415 CD ARG A 30 -0.283 9.247 -3.046 1.00 0.00 C ATOM 416 NE ARG A 30 0.373 10.201 -2.155 1.00 0.00 N ATOM 417 CZ ARG A 30 -0.219 11.293 -1.683 1.00 0.00 C ATOM 418 NH1 ARG A 30 -1.473 11.567 -2.014 1.00 0.00 N ATOM 419 NH2 ARG A 30 0.444 12.112 -0.878 1.00 0.00 N ATOM 0 H ARG A 30 1.157 5.557 -4.140 1.00 0.00 H new ATOM 0 HA ARG A 30 2.992 7.441 -4.699 1.00 0.00 H new ATOM 0 HB2 ARG A 30 1.145 7.029 -2.350 1.00 0.00 H new ATOM 0 HB3 ARG A 30 2.221 8.412 -2.357 1.00 0.00 H new ATOM 0 HG2 ARG A 30 1.265 9.145 -4.531 1.00 0.00 H new ATOM 0 HG3 ARG A 30 0.189 7.762 -4.524 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -0.966 9.780 -3.707 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -0.885 8.555 -2.457 1.00 0.00 H new ATOM 0 HE ARG A 30 1.338 10.019 -1.880 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -1.986 10.939 -2.633 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -1.925 12.406 -1.650 1.00 0.00 H new ATOM 0 HH21 ARG A 30 1.409 11.904 -0.621 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -0.011 12.950 -0.516 1.00 0.00 H new ATOM 433 N LYS A 31 4.101 5.567 -2.295 1.00 0.00 N ATOM 434 CA LYS A 31 5.260 5.266 -1.462 1.00 0.00 C ATOM 435 C LYS A 31 6.338 4.548 -2.268 1.00 0.00 C ATOM 436 O LYS A 31 7.531 4.781 -2.074 1.00 0.00 O ATOM 437 CB LYS A 31 4.845 4.406 -0.266 1.00 0.00 C ATOM 438 CG LYS A 31 3.792 5.057 0.614 1.00 0.00 C ATOM 439 CD LYS A 31 3.014 4.022 1.410 1.00 0.00 C ATOM 440 CE LYS A 31 1.822 4.646 2.119 1.00 0.00 C ATOM 441 NZ LYS A 31 0.629 4.727 1.232 1.00 0.00 N ATOM 0 H LYS A 31 3.396 4.830 -2.319 1.00 0.00 H new ATOM 0 HA LYS A 31 5.670 6.209 -1.099 1.00 0.00 H new ATOM 0 HB2 LYS A 31 4.463 3.452 -0.630 1.00 0.00 H new ATOM 0 HB3 LYS A 31 5.726 4.188 0.337 1.00 0.00 H new ATOM 0 HG2 LYS A 31 4.270 5.759 1.297 1.00 0.00 H new ATOM 0 HG3 LYS A 31 3.105 5.633 -0.005 1.00 0.00 H new ATOM 0 HD2 LYS A 31 2.669 3.232 0.743 1.00 0.00 H new ATOM 0 HD3 LYS A 31 3.672 3.556 2.143 1.00 0.00 H new ATOM 0 HE2 LYS A 31 1.577 4.058 3.004 1.00 0.00 H new ATOM 0 HE3 LYS A 31 2.087 5.646 2.463 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -0.049 5.412 1.623 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 0.922 5.034 0.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 0.179 3.792 1.170 1.00 0.00 H new ATOM 455 N HIS A 32 5.909 3.674 -3.174 1.00 0.00 N ATOM 456 CA HIS A 32 6.838 2.924 -4.012 1.00 0.00 C ATOM 457 C HIS A 32 7.701 3.866 -4.846 1.00 0.00 C ATOM 458 O HIS A 32 8.904 3.654 -4.997 1.00 0.00 O ATOM 459 CB HIS A 32 6.073 1.968 -4.928 1.00 0.00 C ATOM 460 CG HIS A 32 5.855 0.612 -4.330 1.00 0.00 C ATOM 461 ND1 HIS A 32 6.880 -0.171 -3.844 1.00 0.00 N ATOM 462 CD2 HIS A 32 4.718 -0.099 -4.140 1.00 0.00 C ATOM 463 CE1 HIS A 32 6.385 -1.305 -3.383 1.00 0.00 C ATOM 464 NE2 HIS A 32 5.075 -1.286 -3.550 1.00 0.00 N ATOM 0 H HIS A 32 4.925 3.468 -3.346 1.00 0.00 H new ATOM 0 HA HIS A 32 7.491 2.345 -3.359 1.00 0.00 H new ATOM 0 HB2 HIS A 32 5.106 2.408 -5.173 1.00 0.00 H new ATOM 0 HB3 HIS A 32 6.620 1.859 -5.865 1.00 0.00 H new ATOM 0 HD1 HIS A 32 7.867 0.086 -3.841 1.00 0.00 H new ATOM 0 HD2 HIS A 32 3.717 0.210 -4.403 1.00 0.00 H new ATOM 0 HE1 HIS A 32 6.954 -2.111 -2.944 1.00 0.00 H new ATOM 472 N THR A 33 7.077 4.908 -5.387 1.00 0.00 N ATOM 473 CA THR A 33 7.787 5.882 -6.207 1.00 0.00 C ATOM 474 C THR A 33 8.418 6.970 -5.347 1.00 0.00 C ATOM 475 O THR A 33 7.864 7.363 -4.320 1.00 0.00 O ATOM 476 CB THR A 33 6.849 6.537 -7.238 1.00 0.00 C ATOM 477 OG1 THR A 33 7.591 7.430 -8.077 1.00 0.00 O ATOM 478 CG2 THR A 33 5.729 7.299 -6.544 1.00 0.00 C ATOM 0 H THR A 33 6.082 5.099 -5.272 1.00 0.00 H new ATOM 0 HA THR A 33 8.572 5.339 -6.734 1.00 0.00 H new ATOM 0 HB THR A 33 6.407 5.748 -7.847 1.00 0.00 H new ATOM 0 HG1 THR A 33 6.988 7.841 -8.731 1.00 0.00 H new ATOM 0 HG21 THR A 33 5.080 7.753 -7.293 1.00 0.00 H new ATOM 0 HG22 THR A 33 5.148 6.612 -5.929 1.00 0.00 H new ATOM 0 HG23 THR A 33 6.156 8.079 -5.913 1.00 0.00 H new