USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 186 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 -159:sc= 2.08 USER MOD Set 1.2: A 15 CYS SG : rot 145:sc= 1.48 USER MOD Set 1.3: A 28 HIS : no HE2:sc= 0.675 K(o=4.5,f=-1.4) USER MOD Set 1.4: A 32 HIS : no HD1:sc= 0.311 K(o=4.5,f=-1.1) USER MOD Set 2.1: A 19 SER OG : rot 60:sc= 0.277 USER MOD Set 2.2: A 24 ASN : amide:sc= 0.29 K(o=0.57,f=-0.25) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=-0.43) 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 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= 0 K(o=0,f=-0.62) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 104 N TYR A 10 -5.485 4.351 1.947 1.00 0.00 N ATOM 105 CA TYR A 10 -4.030 4.262 1.838 1.00 0.00 C ATOM 106 C TYR A 10 -3.648 3.496 0.564 1.00 0.00 C ATOM 107 O TYR A 10 -3.935 2.303 0.460 1.00 0.00 O ATOM 108 CB TYR A 10 -3.446 3.610 3.103 1.00 0.00 C ATOM 109 CG TYR A 10 -3.872 4.275 4.398 1.00 0.00 C ATOM 110 CD1 TYR A 10 -3.321 5.516 4.770 1.00 0.00 C ATOM 111 CD2 TYR A 10 -4.857 3.673 5.203 1.00 0.00 C ATOM 112 CE1 TYR A 10 -3.761 6.161 5.942 1.00 0.00 C ATOM 113 CE2 TYR A 10 -5.289 4.306 6.382 1.00 0.00 C ATOM 114 CZ TYR A 10 -4.746 5.554 6.754 1.00 0.00 C ATOM 115 OH TYR A 10 -5.181 6.167 7.889 1.00 0.00 O ATOM 0 HA TYR A 10 -3.604 5.262 1.760 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -3.746 2.562 3.130 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -2.358 3.629 3.039 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -2.560 5.974 4.156 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -5.282 2.723 4.915 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -3.346 7.119 6.220 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -6.037 3.836 7.003 1.00 0.00 H new ATOM 0 HH TYR A 10 -5.860 5.609 8.323 1.00 0.00 H new ATOM 125 N LYS A 11 -3.012 4.166 -0.408 1.00 0.00 N ATOM 126 CA LYS A 11 -2.679 3.605 -1.733 1.00 0.00 C ATOM 127 C LYS A 11 -1.206 3.793 -2.108 1.00 0.00 C ATOM 128 O LYS A 11 -0.594 4.800 -1.745 1.00 0.00 O ATOM 129 CB LYS A 11 -3.594 4.206 -2.815 1.00 0.00 C ATOM 130 CG LYS A 11 -5.086 3.998 -2.510 1.00 0.00 C ATOM 131 CD LYS A 11 -5.957 4.326 -3.725 1.00 0.00 C ATOM 132 CE LYS A 11 -7.440 4.181 -3.362 1.00 0.00 C ATOM 133 NZ LYS A 11 -8.322 4.510 -4.513 1.00 0.00 N ATOM 0 H LYS A 11 -2.707 5.133 -0.296 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.850 2.530 -1.672 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.391 5.273 -2.906 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.357 3.754 -3.778 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.256 2.965 -2.207 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.378 4.629 -1.670 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.755 5.342 -4.064 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.709 3.659 -4.551 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.636 3.160 -3.033 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.675 4.837 -2.524 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.317 4.401 -4.230 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.152 5.492 -4.811 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -8.114 3.868 -5.304 1.00 0.00 H new ATOM 147 N CYS A 12 -0.655 2.840 -2.860 1.00 0.00 N ATOM 148 CA CYS A 12 0.717 2.884 -3.364 1.00 0.00 C ATOM 149 C CYS A 12 0.882 3.960 -4.468 1.00 0.00 C ATOM 150 O CYS A 12 0.018 4.077 -5.346 1.00 0.00 O ATOM 151 CB CYS A 12 1.099 1.477 -3.834 1.00 0.00 C ATOM 152 SG CYS A 12 2.807 1.448 -4.452 1.00 0.00 S ATOM 0 H CYS A 12 -1.160 2.000 -3.141 1.00 0.00 H new ATOM 0 HA CYS A 12 1.402 3.183 -2.571 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.993 0.772 -3.010 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.417 1.153 -4.620 1.00 0.00 H new ATOM 0 HG CYS A 12 2.970 0.419 -5.230 1.00 0.00 H new ATOM 157 N PRO A 13 1.982 4.740 -4.464 1.00 0.00 N ATOM 158 CA PRO A 13 2.312 5.690 -5.526 1.00 0.00 C ATOM 159 C PRO A 13 2.835 5.015 -6.810 1.00 0.00 C ATOM 160 O PRO A 13 2.952 5.691 -7.836 1.00 0.00 O ATOM 161 CB PRO A 13 3.357 6.623 -4.900 1.00 0.00 C ATOM 162 CG PRO A 13 4.083 5.728 -3.899 1.00 0.00 C ATOM 163 CD PRO A 13 2.975 4.802 -3.405 1.00 0.00 C ATOM 0 HA PRO A 13 1.424 6.225 -5.863 1.00 0.00 H new ATOM 0 HB2 PRO A 13 4.040 7.021 -5.651 1.00 0.00 H new ATOM 0 HB3 PRO A 13 2.890 7.477 -4.409 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.895 5.172 -4.368 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.521 6.305 -3.084 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.369 3.810 -3.185 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.535 5.182 -2.483 1.00 0.00 H new ATOM 171 N GLN A 14 3.151 3.710 -6.778 1.00 0.00 N ATOM 172 CA GLN A 14 3.702 2.958 -7.920 1.00 0.00 C ATOM 173 C GLN A 14 2.805 1.802 -8.409 1.00 0.00 C ATOM 174 O GLN A 14 2.869 1.458 -9.594 1.00 0.00 O ATOM 175 CB GLN A 14 5.113 2.443 -7.579 1.00 0.00 C ATOM 176 CG GLN A 14 6.117 3.575 -7.297 1.00 0.00 C ATOM 177 CD GLN A 14 7.563 3.097 -7.131 1.00 0.00 C ATOM 178 OE1 GLN A 14 7.944 1.978 -7.453 1.00 0.00 O ATOM 179 NE2 GLN A 14 8.444 3.942 -6.636 1.00 0.00 N ATOM 0 H GLN A 14 3.029 3.137 -5.943 1.00 0.00 H new ATOM 0 HA GLN A 14 3.750 3.661 -8.752 1.00 0.00 H new ATOM 0 HB2 GLN A 14 5.055 1.792 -6.707 1.00 0.00 H new ATOM 0 HB3 GLN A 14 5.482 1.836 -8.406 1.00 0.00 H new ATOM 0 HG2 GLN A 14 6.075 4.296 -8.113 1.00 0.00 H new ATOM 0 HG3 GLN A 14 5.812 4.100 -6.392 1.00 0.00 H new ATOM 0 HE21 GLN A 14 8.152 4.880 -6.360 1.00 0.00 H new ATOM 0 HE22 GLN A 14 9.418 3.659 -6.528 1.00 0.00 H new ATOM 188 N CYS A 15 1.961 1.228 -7.540 1.00 0.00 N ATOM 189 CA CYS A 15 1.092 0.078 -7.847 1.00 0.00 C ATOM 190 C CYS A 15 -0.411 0.431 -7.793 1.00 0.00 C ATOM 191 O CYS A 15 -0.812 1.519 -7.372 1.00 0.00 O ATOM 192 CB CYS A 15 1.374 -1.084 -6.867 1.00 0.00 C ATOM 193 SG CYS A 15 3.144 -1.394 -6.568 1.00 0.00 S ATOM 0 H CYS A 15 1.860 1.557 -6.580 1.00 0.00 H new ATOM 0 HA CYS A 15 1.326 -0.222 -8.869 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.888 -0.868 -5.915 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.918 -1.993 -7.258 1.00 0.00 H new ATOM 0 HG CYS A 15 3.318 -1.757 -5.332 1.00 0.00 H new ATOM 198 N SER A 16 -1.251 -0.552 -8.137 1.00 0.00 N ATOM 199 CA SER A 16 -2.709 -0.523 -7.896 1.00 0.00 C ATOM 200 C SER A 16 -3.070 -0.965 -6.458 1.00 0.00 C ATOM 201 O SER A 16 -4.248 -1.116 -6.125 1.00 0.00 O ATOM 202 CB SER A 16 -3.445 -1.384 -8.934 1.00 0.00 C ATOM 203 OG SER A 16 -3.231 -0.890 -10.250 1.00 0.00 O ATOM 0 H SER A 16 -0.938 -1.406 -8.598 1.00 0.00 H new ATOM 0 HA SER A 16 -3.036 0.511 -8.004 1.00 0.00 H new ATOM 0 HB2 SER A 16 -3.098 -2.415 -8.868 1.00 0.00 H new ATOM 0 HB3 SER A 16 -4.513 -1.392 -8.714 1.00 0.00 H new ATOM 0 HG SER A 16 -3.708 -1.455 -10.893 1.00 0.00 H new ATOM 209 N TYR A 17 -2.063 -1.193 -5.603 1.00 0.00 N ATOM 210 CA TYR A 17 -2.200 -1.612 -4.204 1.00 0.00 C ATOM 211 C TYR A 17 -2.942 -0.569 -3.354 1.00 0.00 C ATOM 212 O TYR A 17 -2.635 0.627 -3.409 1.00 0.00 O ATOM 213 CB TYR A 17 -0.805 -1.889 -3.617 1.00 0.00 C ATOM 214 CG TYR A 17 -0.786 -2.201 -2.130 1.00 0.00 C ATOM 215 CD1 TYR A 17 -0.731 -1.154 -1.185 1.00 0.00 C ATOM 216 CD2 TYR A 17 -0.843 -3.538 -1.691 1.00 0.00 C ATOM 217 CE1 TYR A 17 -0.752 -1.442 0.191 1.00 0.00 C ATOM 218 CE2 TYR A 17 -0.841 -3.830 -0.313 1.00 0.00 C ATOM 219 CZ TYR A 17 -0.797 -2.780 0.630 1.00 0.00 C ATOM 220 OH TYR A 17 -0.799 -3.045 1.961 1.00 0.00 O ATOM 0 H TYR A 17 -1.088 -1.085 -5.882 1.00 0.00 H new ATOM 0 HA TYR A 17 -2.800 -2.522 -4.182 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -0.361 -2.727 -4.155 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -0.171 -1.021 -3.799 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -0.673 -0.129 -1.520 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -0.888 -4.341 -2.412 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -0.734 -0.638 0.911 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -0.873 -4.856 0.022 1.00 0.00 H new ATOM 0 HH TYR A 17 -0.833 -4.014 2.102 1.00 0.00 H new ATOM 230 N ALA A 18 -3.871 -1.042 -2.520 1.00 0.00 N ATOM 231 CA ALA A 18 -4.544 -0.256 -1.490 1.00 0.00 C ATOM 232 C ALA A 18 -4.770 -1.070 -0.200 1.00 0.00 C ATOM 233 O ALA A 18 -4.962 -2.290 -0.253 1.00 0.00 O ATOM 234 CB ALA A 18 -5.863 0.279 -2.061 1.00 0.00 C ATOM 0 H ALA A 18 -4.183 -2.013 -2.546 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.907 0.582 -1.208 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.376 0.868 -1.301 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -5.656 0.906 -2.928 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.496 -0.557 -2.360 1.00 0.00 H new ATOM 240 N SER A 19 -4.805 -0.394 0.952 1.00 0.00 N ATOM 241 CA SER A 19 -5.176 -0.970 2.254 1.00 0.00 C ATOM 242 C SER A 19 -6.003 -0.006 3.118 1.00 0.00 C ATOM 243 O SER A 19 -5.988 1.211 2.921 1.00 0.00 O ATOM 244 CB SER A 19 -3.924 -1.435 3.011 1.00 0.00 C ATOM 245 OG SER A 19 -4.300 -2.248 4.117 1.00 0.00 O ATOM 0 H SER A 19 -4.570 0.597 1.009 1.00 0.00 H new ATOM 0 HA SER A 19 -5.812 -1.831 2.049 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.271 -1.996 2.342 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.357 -0.571 3.359 1.00 0.00 H new ATOM 0 HG SER A 19 -4.793 -3.031 3.795 1.00 0.00 H new ATOM 251 N ALA A 20 -6.712 -0.555 4.106 1.00 0.00 N ATOM 252 CA ALA A 20 -7.393 0.192 5.166 1.00 0.00 C ATOM 253 C ALA A 20 -6.454 0.576 6.336 1.00 0.00 C ATOM 254 O ALA A 20 -6.886 1.263 7.264 1.00 0.00 O ATOM 255 CB ALA A 20 -8.593 -0.642 5.633 1.00 0.00 C ATOM 0 H ALA A 20 -6.832 -1.564 4.194 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.736 1.147 4.767 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -9.121 -0.109 6.424 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.269 -0.808 4.794 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -8.243 -1.602 6.013 1.00 0.00 H new ATOM 261 N ILE A 21 -5.183 0.144 6.304 1.00 0.00 N ATOM 262 CA ILE A 21 -4.190 0.342 7.372 1.00 0.00 C ATOM 263 C ILE A 21 -2.922 1.007 6.806 1.00 0.00 C ATOM 264 O ILE A 21 -2.295 0.482 5.881 1.00 0.00 O ATOM 265 CB ILE A 21 -3.878 -1.009 8.070 1.00 0.00 C ATOM 266 CG1 ILE A 21 -5.164 -1.697 8.594 1.00 0.00 C ATOM 267 CG2 ILE A 21 -2.879 -0.799 9.225 1.00 0.00 C ATOM 268 CD1 ILE A 21 -4.935 -3.072 9.238 1.00 0.00 C ATOM 0 H ILE A 21 -4.806 -0.370 5.508 1.00 0.00 H new ATOM 0 HA ILE A 21 -4.600 1.013 8.126 1.00 0.00 H new ATOM 0 HB ILE A 21 -3.431 -1.667 7.325 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -5.639 -1.042 9.325 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -5.863 -1.810 7.766 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -2.671 -1.756 9.704 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -1.952 -0.380 8.833 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -3.307 -0.113 9.956 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -5.888 -3.479 9.576 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -4.491 -3.747 8.506 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -4.263 -2.967 10.090 1.00 0.00 H new ATOM 280 N LYS A 22 -2.499 2.132 7.400 1.00 0.00 N ATOM 281 CA LYS A 22 -1.312 2.906 6.977 1.00 0.00 C ATOM 282 C LYS A 22 -0.004 2.121 7.128 1.00 0.00 C ATOM 283 O LYS A 22 0.858 2.176 6.254 1.00 0.00 O ATOM 284 CB LYS A 22 -1.270 4.222 7.774 1.00 0.00 C ATOM 285 CG LYS A 22 -0.257 5.223 7.195 1.00 0.00 C ATOM 286 CD LYS A 22 -0.283 6.545 7.973 1.00 0.00 C ATOM 287 CE LYS A 22 0.729 7.530 7.375 1.00 0.00 C ATOM 288 NZ LYS A 22 0.741 8.820 8.114 1.00 0.00 N ATOM 0 H LYS A 22 -2.977 2.541 8.203 1.00 0.00 H new ATOM 0 HA LYS A 22 -1.404 3.119 5.912 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.262 4.674 7.778 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -1.013 4.008 8.811 1.00 0.00 H new ATOM 0 HG2 LYS A 22 0.745 4.795 7.232 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -0.485 5.410 6.146 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -1.284 6.975 7.940 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -0.049 6.363 9.022 1.00 0.00 H new ATOM 0 HE2 LYS A 22 1.725 7.088 7.398 1.00 0.00 H new ATOM 0 HE3 LYS A 22 0.485 7.712 6.328 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 1.437 9.461 7.682 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -0.203 9.254 8.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 0.998 8.649 9.107 1.00 0.00 H new ATOM 302 N ALA A 23 0.126 1.338 8.199 1.00 0.00 N ATOM 303 CA ALA A 23 1.283 0.473 8.448 1.00 0.00 C ATOM 304 C ALA A 23 1.451 -0.630 7.385 1.00 0.00 C ATOM 305 O ALA A 23 2.576 -0.991 7.038 1.00 0.00 O ATOM 306 CB ALA A 23 1.124 -0.137 9.842 1.00 0.00 C ATOM 0 H ALA A 23 -0.581 1.285 8.932 1.00 0.00 H new ATOM 0 HA ALA A 23 2.188 1.078 8.389 1.00 0.00 H new ATOM 0 HB1 ALA A 23 1.973 -0.787 10.054 1.00 0.00 H new ATOM 0 HB2 ALA A 23 1.082 0.659 10.585 1.00 0.00 H new ATOM 0 HB3 ALA A 23 0.203 -0.719 9.882 1.00 0.00 H new ATOM 312 N ASN A 24 0.349 -1.133 6.819 1.00 0.00 N ATOM 313 CA ASN A 24 0.385 -2.140 5.756 1.00 0.00 C ATOM 314 C ASN A 24 0.938 -1.535 4.449 1.00 0.00 C ATOM 315 O ASN A 24 1.812 -2.126 3.810 1.00 0.00 O ATOM 316 CB ASN A 24 -1.032 -2.721 5.607 1.00 0.00 C ATOM 317 CG ASN A 24 -1.083 -4.071 4.911 1.00 0.00 C ATOM 318 OD1 ASN A 24 -0.104 -4.789 4.764 1.00 0.00 O ATOM 319 ND2 ASN A 24 -2.263 -4.479 4.506 1.00 0.00 N ATOM 0 H ASN A 24 -0.594 -0.852 7.086 1.00 0.00 H new ATOM 0 HA ASN A 24 1.065 -2.953 6.009 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -1.478 -2.818 6.597 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -1.645 -2.014 5.049 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -2.363 -5.395 4.069 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -3.079 -3.880 4.629 1.00 0.00 H new ATOM 326 N LEU A 25 0.533 -0.298 4.122 1.00 0.00 N ATOM 327 CA LEU A 25 1.135 0.483 3.039 1.00 0.00 C ATOM 328 C LEU A 25 2.613 0.803 3.323 1.00 0.00 C ATOM 329 O LEU A 25 3.429 0.716 2.412 1.00 0.00 O ATOM 330 CB LEU A 25 0.312 1.763 2.797 1.00 0.00 C ATOM 331 CG LEU A 25 0.923 2.680 1.717 1.00 0.00 C ATOM 332 CD1 LEU A 25 0.999 1.987 0.357 1.00 0.00 C ATOM 333 CD2 LEU A 25 0.093 3.950 1.562 1.00 0.00 C ATOM 0 H LEU A 25 -0.224 0.187 4.605 1.00 0.00 H new ATOM 0 HA LEU A 25 1.117 -0.117 2.129 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -0.700 1.487 2.501 1.00 0.00 H new ATOM 0 HB3 LEU A 25 0.230 2.317 3.732 1.00 0.00 H new ATOM 0 HG LEU A 25 1.933 2.924 2.048 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.435 2.668 -0.374 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.620 1.095 0.438 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -0.004 1.704 0.036 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.539 4.585 0.796 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.923 3.687 1.269 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.070 4.487 2.510 1.00 0.00 H new ATOM 345 N ASN A 26 2.988 1.121 4.566 1.00 0.00 N ATOM 346 CA ASN A 26 4.387 1.365 4.929 1.00 0.00 C ATOM 347 C ASN A 26 5.264 0.129 4.641 1.00 0.00 C ATOM 348 O ASN A 26 6.283 0.245 3.964 1.00 0.00 O ATOM 349 CB ASN A 26 4.456 1.826 6.397 1.00 0.00 C ATOM 350 CG ASN A 26 5.833 2.319 6.830 1.00 0.00 C ATOM 351 OD1 ASN A 26 6.726 2.582 6.039 1.00 0.00 O ATOM 352 ND2 ASN A 26 6.045 2.475 8.117 1.00 0.00 N ATOM 0 H ASN A 26 2.335 1.216 5.344 1.00 0.00 H new ATOM 0 HA ASN A 26 4.795 2.164 4.309 1.00 0.00 H new ATOM 0 HB2 ASN A 26 3.731 2.625 6.550 1.00 0.00 H new ATOM 0 HB3 ASN A 26 4.159 0.998 7.041 1.00 0.00 H new ATOM 0 HD21 ASN A 26 6.949 2.813 8.448 1.00 0.00 H new ATOM 0 HD22 ASN A 26 5.306 2.258 8.786 1.00 0.00 H new ATOM 359 N VAL A 27 4.835 -1.075 5.038 1.00 0.00 N ATOM 360 CA VAL A 27 5.534 -2.334 4.701 1.00 0.00 C ATOM 361 C VAL A 27 5.569 -2.583 3.188 1.00 0.00 C ATOM 362 O VAL A 27 6.595 -3.022 2.668 1.00 0.00 O ATOM 363 CB VAL A 27 4.886 -3.528 5.430 1.00 0.00 C ATOM 364 CG1 VAL A 27 5.461 -4.887 5.008 1.00 0.00 C ATOM 365 CG2 VAL A 27 5.102 -3.404 6.941 1.00 0.00 C ATOM 0 H VAL A 27 3.995 -1.210 5.601 1.00 0.00 H new ATOM 0 HA VAL A 27 6.565 -2.233 5.040 1.00 0.00 H new ATOM 0 HB VAL A 27 3.830 -3.494 5.161 1.00 0.00 H new ATOM 0 HG11 VAL A 27 4.959 -5.682 5.560 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.304 -5.033 3.939 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.529 -4.913 5.224 1.00 0.00 H new ATOM 0 HG21 VAL A 27 4.640 -4.253 7.445 1.00 0.00 H new ATOM 0 HG22 VAL A 27 6.171 -3.392 7.156 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.649 -2.479 7.299 1.00 0.00 H new ATOM 375 N HIS A 28 4.500 -2.252 2.458 1.00 0.00 N ATOM 376 CA HIS A 28 4.494 -2.346 0.997 1.00 0.00 C ATOM 377 C HIS A 28 5.512 -1.381 0.351 1.00 0.00 C ATOM 378 O HIS A 28 6.234 -1.755 -0.574 1.00 0.00 O ATOM 379 CB HIS A 28 3.066 -2.109 0.480 1.00 0.00 C ATOM 380 CG HIS A 28 2.964 -2.168 -1.023 1.00 0.00 C ATOM 381 ND1 HIS A 28 2.738 -3.288 -1.785 1.00 0.00 N ATOM 382 CD2 HIS A 28 3.143 -1.123 -1.885 1.00 0.00 C ATOM 383 CE1 HIS A 28 2.788 -2.937 -3.079 1.00 0.00 C ATOM 384 NE2 HIS A 28 3.062 -1.616 -3.204 1.00 0.00 N ATOM 0 H HIS A 28 3.624 -1.915 2.858 1.00 0.00 H new ATOM 0 HA HIS A 28 4.810 -3.348 0.708 1.00 0.00 H new ATOM 0 HB2 HIS A 28 2.401 -2.856 0.913 1.00 0.00 H new ATOM 0 HB3 HIS A 28 2.718 -1.135 0.824 1.00 0.00 H new ATOM 0 HD1 HIS A 28 2.562 -4.227 -1.428 1.00 0.00 H new ATOM 0 HD2 HIS A 28 3.317 -0.095 -1.604 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.632 -3.614 -3.906 1.00 0.00 H new ATOM 392 N LEU A 29 5.627 -0.151 0.863 1.00 0.00 N ATOM 393 CA LEU A 29 6.607 0.846 0.409 1.00 0.00 C ATOM 394 C LEU A 29 8.037 0.511 0.797 1.00 0.00 C ATOM 395 O LEU A 29 8.948 0.896 0.069 1.00 0.00 O ATOM 396 CB LEU A 29 6.311 2.214 1.009 1.00 0.00 C ATOM 397 CG LEU A 29 5.045 2.857 0.458 1.00 0.00 C ATOM 398 CD1 LEU A 29 4.657 3.924 1.474 1.00 0.00 C ATOM 399 CD2 LEU A 29 5.239 3.514 -0.909 1.00 0.00 C ATOM 0 H LEU A 29 5.031 0.187 1.619 1.00 0.00 H new ATOM 0 HA LEU A 29 6.516 0.847 -0.677 1.00 0.00 H new ATOM 0 HB2 LEU A 29 6.218 2.115 2.091 1.00 0.00 H new ATOM 0 HB3 LEU A 29 7.157 2.875 0.821 1.00 0.00 H new ATOM 0 HG LEU A 29 4.284 2.091 0.312 1.00 0.00 H new ATOM 0 HD11 LEU A 29 3.751 4.430 1.142 1.00 0.00 H new ATOM 0 HD12 LEU A 29 4.478 3.456 2.442 1.00 0.00 H new ATOM 0 HD13 LEU A 29 5.465 4.650 1.566 1.00 0.00 H new ATOM 0 HD21 LEU A 29 4.297 3.951 -1.240 1.00 0.00 H new ATOM 0 HD22 LEU A 29 5.995 4.296 -0.833 1.00 0.00 H new ATOM 0 HD23 LEU A 29 5.564 2.764 -1.630 1.00 0.00 H new ATOM 411 N ARG A 30 8.261 -0.225 1.892 1.00 0.00 N ATOM 412 CA ARG A 30 9.618 -0.643 2.274 1.00 0.00 C ATOM 413 C ARG A 30 10.288 -1.486 1.173 1.00 0.00 C ATOM 414 O ARG A 30 11.514 -1.499 1.059 1.00 0.00 O ATOM 415 CB ARG A 30 9.613 -1.395 3.619 1.00 0.00 C ATOM 416 CG ARG A 30 9.477 -0.447 4.821 1.00 0.00 C ATOM 417 CD ARG A 30 9.336 -1.194 6.154 1.00 0.00 C ATOM 418 NE ARG A 30 10.535 -1.992 6.490 1.00 0.00 N ATOM 419 CZ ARG A 30 11.645 -1.567 7.071 1.00 0.00 C ATOM 420 NH1 ARG A 30 11.819 -0.325 7.424 1.00 0.00 N ATOM 421 NH2 ARG A 30 12.619 -2.398 7.311 1.00 0.00 N ATOM 0 H ARG A 30 7.527 -0.542 2.526 1.00 0.00 H new ATOM 0 HA ARG A 30 10.211 0.264 2.397 1.00 0.00 H new ATOM 0 HB2 ARG A 30 8.790 -2.110 3.629 1.00 0.00 H new ATOM 0 HB3 ARG A 30 10.535 -1.968 3.715 1.00 0.00 H new ATOM 0 HG2 ARG A 30 10.350 0.204 4.865 1.00 0.00 H new ATOM 0 HG3 ARG A 30 8.608 0.195 4.675 1.00 0.00 H new ATOM 0 HD2 ARG A 30 9.148 -0.475 6.951 1.00 0.00 H new ATOM 0 HD3 ARG A 30 8.468 -1.852 6.107 1.00 0.00 H new ATOM 0 HE ARG A 30 10.502 -2.982 6.246 1.00 0.00 H new ATOM 0 HH11 ARG A 30 11.084 0.361 7.255 1.00 0.00 H new ATOM 0 HH12 ARG A 30 12.691 -0.039 7.870 1.00 0.00 H new ATOM 0 HH21 ARG A 30 12.527 -3.380 7.051 1.00 0.00 H new ATOM 0 HH22 ARG A 30 13.473 -2.067 7.759 1.00 0.00 H new ATOM 435 N LYS A 31 9.480 -2.134 0.318 1.00 0.00 N ATOM 436 CA LYS A 31 9.914 -2.862 -0.888 1.00 0.00 C ATOM 437 C LYS A 31 10.249 -1.924 -2.058 1.00 0.00 C ATOM 438 O LYS A 31 11.095 -2.268 -2.882 1.00 0.00 O ATOM 439 CB LYS A 31 8.840 -3.885 -1.305 1.00 0.00 C ATOM 440 CG LYS A 31 8.484 -4.881 -0.188 1.00 0.00 C ATOM 441 CD LYS A 31 7.420 -5.882 -0.654 1.00 0.00 C ATOM 442 CE LYS A 31 7.095 -6.861 0.483 1.00 0.00 C ATOM 443 NZ LYS A 31 6.101 -7.882 0.062 1.00 0.00 N ATOM 0 H LYS A 31 8.469 -2.167 0.452 1.00 0.00 H new ATOM 0 HA LYS A 31 10.835 -3.386 -0.633 1.00 0.00 H new ATOM 0 HB2 LYS A 31 7.939 -3.352 -1.608 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.192 -4.437 -2.176 1.00 0.00 H new ATOM 0 HG2 LYS A 31 9.380 -5.418 0.123 1.00 0.00 H new ATOM 0 HG3 LYS A 31 8.119 -4.338 0.684 1.00 0.00 H new ATOM 0 HD2 LYS A 31 6.518 -5.352 -0.959 1.00 0.00 H new ATOM 0 HD3 LYS A 31 7.779 -6.429 -1.526 1.00 0.00 H new ATOM 0 HE2 LYS A 31 8.010 -7.356 0.809 1.00 0.00 H new ATOM 0 HE3 LYS A 31 6.709 -6.309 1.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 5.907 -8.525 0.856 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 5.220 -7.411 -0.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 6.480 -8.426 -0.739 1.00 0.00 H new ATOM 457 N HIS A 32 9.631 -0.737 -2.122 1.00 0.00 N ATOM 458 CA HIS A 32 9.962 0.308 -3.099 1.00 0.00 C ATOM 459 C HIS A 32 11.174 1.170 -2.691 1.00 0.00 C ATOM 460 O HIS A 32 11.938 1.593 -3.561 1.00 0.00 O ATOM 461 CB HIS A 32 8.721 1.182 -3.329 1.00 0.00 C ATOM 462 CG HIS A 32 7.595 0.453 -4.016 1.00 0.00 C ATOM 463 ND1 HIS A 32 7.676 -0.217 -5.213 1.00 0.00 N ATOM 464 CD2 HIS A 32 6.298 0.358 -3.588 1.00 0.00 C ATOM 465 CE1 HIS A 32 6.468 -0.715 -5.506 1.00 0.00 C ATOM 466 NE2 HIS A 32 5.573 -0.384 -4.543 1.00 0.00 N ATOM 0 H HIS A 32 8.877 -0.472 -1.488 1.00 0.00 H new ATOM 0 HA HIS A 32 10.256 -0.186 -4.025 1.00 0.00 H new ATOM 0 HB2 HIS A 32 8.368 1.559 -2.369 1.00 0.00 H new ATOM 0 HB3 HIS A 32 9.002 2.049 -3.928 1.00 0.00 H new ATOM 0 HD2 HIS A 32 5.899 0.779 -2.677 1.00 0.00 H new ATOM 0 HE1 HIS A 32 6.239 -1.298 -6.386 1.00 0.00 H new ATOM 0 HE2 HIS A 32 4.582 -0.622 -4.515 1.00 0.00 H new