USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 172 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 15 CYS SG : rot 169:sc= 0.13 USER MOD Set 1.2: A 18 CYS SG : rot -44:sc= -0.773 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.456 K(o=-1.1,f=-5.5!) USER MOD Set 2.1: A 24 THR OG1 : rot 180:sc= -0.552 USER MOD Set 2.2: A 26 SER OG : rot 180:sc= -0.0735 USER MOD Set 2.3: A 27 ASN : amide:sc= -0.552 K(o=-1.2,f=-2.6) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -0.61 K(o=-0.61,f=-2.5!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -0.581 K(o=-0.58,f=-2.5!) USER MOD Single : A 25 LYS NZ :NH3+ -161:sc= 0 (180deg=-0.103) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -5.286 -10.385 1.496 1.00 0.00 N ATOM 103 CA LYS A 11 -5.796 -9.199 0.818 1.00 0.00 C ATOM 104 C LYS A 11 -5.235 -9.098 -0.597 1.00 0.00 C ATOM 105 O LYS A 11 -4.210 -9.695 -0.928 1.00 0.00 O ATOM 106 CB LYS A 11 -5.437 -7.940 1.611 1.00 0.00 C ATOM 107 CG LYS A 11 -6.488 -7.546 2.634 1.00 0.00 C ATOM 108 CD LYS A 11 -6.453 -8.459 3.848 1.00 0.00 C ATOM 109 CE LYS A 11 -7.784 -8.457 4.585 1.00 0.00 C ATOM 110 NZ LYS A 11 -8.747 -9.427 3.995 1.00 0.00 N ATOM 0 HA LYS A 11 -6.881 -9.285 0.755 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.487 -8.101 2.121 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.290 -7.113 0.917 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.323 -6.515 2.948 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.476 -7.586 2.176 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.211 -9.474 3.534 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.661 -8.137 4.524 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.618 -8.702 5.634 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -8.214 -7.456 4.556 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.641 -9.395 4.525 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.925 -9.178 3.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -8.349 -10.386 4.046 1.00 0.00 H new ATOM 124 N PRO A 12 -5.921 -8.325 -1.452 1.00 0.00 N ATOM 125 CA PRO A 12 -5.508 -8.127 -2.845 1.00 0.00 C ATOM 126 C PRO A 12 -4.235 -7.295 -2.960 1.00 0.00 C ATOM 127 O PRO A 12 -3.367 -7.581 -3.784 1.00 0.00 O ATOM 128 CB PRO A 12 -6.693 -7.380 -3.463 1.00 0.00 C ATOM 129 CG PRO A 12 -7.343 -6.686 -2.316 1.00 0.00 C ATOM 130 CD PRO A 12 -7.151 -7.584 -1.126 1.00 0.00 C ATOM 0 HA PRO A 12 -5.276 -9.070 -3.339 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.362 -6.669 -4.220 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.383 -8.068 -3.952 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.891 -5.709 -2.144 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.402 -6.518 -2.511 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.043 -7.012 -0.204 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.999 -8.254 -0.988 1.00 0.00 H new ATOM 138 N PHE A 13 -4.130 -6.265 -2.127 1.00 0.00 N ATOM 139 CA PHE A 13 -2.963 -5.390 -2.136 1.00 0.00 C ATOM 140 C PHE A 13 -1.973 -5.795 -1.047 1.00 0.00 C ATOM 141 O PHE A 13 -2.349 -5.983 0.109 1.00 0.00 O ATOM 142 CB PHE A 13 -3.389 -3.934 -1.938 1.00 0.00 C ATOM 143 CG PHE A 13 -4.527 -3.517 -2.825 1.00 0.00 C ATOM 144 CD1 PHE A 13 -4.286 -3.007 -4.090 1.00 0.00 C ATOM 145 CD2 PHE A 13 -5.838 -3.634 -2.392 1.00 0.00 C ATOM 146 CE1 PHE A 13 -5.331 -2.622 -4.909 1.00 0.00 C ATOM 147 CE2 PHE A 13 -6.887 -3.251 -3.207 1.00 0.00 C ATOM 148 CZ PHE A 13 -6.633 -2.743 -4.466 1.00 0.00 C ATOM 0 H PHE A 13 -4.839 -6.016 -1.437 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.473 -5.489 -3.104 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.677 -3.786 -0.897 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -2.534 -3.285 -2.127 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -3.269 -2.909 -4.441 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -6.042 -4.028 -1.408 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -5.129 -2.227 -5.894 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -7.905 -3.349 -2.859 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.451 -2.441 -5.103 1.00 0.00 H new ATOM 158 N GLU A 14 -0.706 -5.927 -1.428 1.00 0.00 N ATOM 159 CA GLU A 14 0.338 -6.310 -0.485 1.00 0.00 C ATOM 160 C GLU A 14 1.590 -5.460 -0.684 1.00 0.00 C ATOM 161 O GLU A 14 2.106 -5.345 -1.796 1.00 0.00 O ATOM 162 CB GLU A 14 0.684 -7.792 -0.647 1.00 0.00 C ATOM 163 CG GLU A 14 1.518 -8.351 0.493 1.00 0.00 C ATOM 164 CD GLU A 14 2.180 -9.669 0.141 1.00 0.00 C ATOM 165 OE1 GLU A 14 2.506 -9.870 -1.048 1.00 0.00 O ATOM 166 OE2 GLU A 14 2.371 -10.499 1.054 1.00 0.00 O ATOM 0 H GLU A 14 -0.378 -5.775 -2.382 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.039 -6.140 0.523 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.240 -8.365 -0.725 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.225 -7.930 -1.583 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.284 -7.626 0.767 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.883 -8.490 1.368 1.00 0.00 H new ATOM 173 N CYS A 15 2.072 -4.866 0.402 1.00 0.00 N ATOM 174 CA CYS A 15 3.262 -4.025 0.349 1.00 0.00 C ATOM 175 C CYS A 15 4.405 -4.743 -0.363 1.00 0.00 C ATOM 176 O CYS A 15 4.274 -5.902 -0.756 1.00 0.00 O ATOM 177 CB CYS A 15 3.696 -3.630 1.762 1.00 0.00 C ATOM 178 SG CYS A 15 4.529 -2.013 1.859 1.00 0.00 S ATOM 0 H CYS A 15 1.657 -4.951 1.330 1.00 0.00 H new ATOM 0 HA CYS A 15 3.015 -3.125 -0.214 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.819 -3.614 2.409 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.366 -4.396 2.152 1.00 0.00 H new ATOM 0 HG CYS A 15 4.647 -1.660 3.104 1.00 0.00 H new ATOM 183 N SER A 16 5.524 -4.046 -0.527 1.00 0.00 N ATOM 184 CA SER A 16 6.689 -4.615 -1.195 1.00 0.00 C ATOM 185 C SER A 16 7.867 -4.725 -0.233 1.00 0.00 C ATOM 186 O SER A 16 8.706 -5.617 -0.362 1.00 0.00 O ATOM 187 CB SER A 16 7.079 -3.759 -2.402 1.00 0.00 C ATOM 188 OG SER A 16 6.302 -4.095 -3.539 1.00 0.00 O ATOM 0 H SER A 16 5.649 -3.086 -0.206 1.00 0.00 H new ATOM 0 HA SER A 16 6.428 -5.616 -1.538 1.00 0.00 H new ATOM 0 HB2 SER A 16 6.942 -2.704 -2.163 1.00 0.00 H new ATOM 0 HB3 SER A 16 8.136 -3.901 -2.626 1.00 0.00 H new ATOM 0 HG SER A 16 6.570 -3.533 -4.296 1.00 0.00 H new ATOM 194 N GLU A 17 7.923 -3.812 0.731 1.00 0.00 N ATOM 195 CA GLU A 17 9.000 -3.806 1.715 1.00 0.00 C ATOM 196 C GLU A 17 8.680 -4.741 2.877 1.00 0.00 C ATOM 197 O GLU A 17 9.436 -5.668 3.170 1.00 0.00 O ATOM 198 CB GLU A 17 9.235 -2.387 2.238 1.00 0.00 C ATOM 199 CG GLU A 17 10.172 -1.566 1.368 1.00 0.00 C ATOM 200 CD GLU A 17 11.508 -2.247 1.145 1.00 0.00 C ATOM 201 OE1 GLU A 17 11.896 -3.083 1.986 1.00 0.00 O ATOM 202 OE2 GLU A 17 12.166 -1.942 0.128 1.00 0.00 O ATOM 0 H GLU A 17 7.236 -3.068 0.852 1.00 0.00 H new ATOM 0 HA GLU A 17 9.907 -4.160 1.225 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.277 -1.873 2.312 1.00 0.00 H new ATOM 0 HB3 GLU A 17 9.645 -2.444 3.246 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.698 -1.381 0.404 1.00 0.00 H new ATOM 0 HG3 GLU A 17 10.337 -0.595 1.834 1.00 0.00 H new ATOM 209 N CYS A 18 7.553 -4.492 3.537 1.00 0.00 N ATOM 210 CA CYS A 18 7.132 -5.310 4.668 1.00 0.00 C ATOM 211 C CYS A 18 6.108 -6.354 4.232 1.00 0.00 C ATOM 212 O CYS A 18 5.754 -7.247 5.001 1.00 0.00 O ATOM 213 CB CYS A 18 6.540 -4.428 5.769 1.00 0.00 C ATOM 214 SG CYS A 18 4.883 -3.772 5.387 1.00 0.00 S ATOM 0 H CYS A 18 6.915 -3.730 3.308 1.00 0.00 H new ATOM 0 HA CYS A 18 8.009 -5.827 5.058 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.487 -5.005 6.692 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.216 -3.593 5.953 1.00 0.00 H new ATOM 0 HG CYS A 18 4.861 -3.335 4.163 1.00 0.00 H new ATOM 219 N GLN A 19 5.639 -6.235 2.995 1.00 0.00 N ATOM 220 CA GLN A 19 4.656 -7.168 2.457 1.00 0.00 C ATOM 221 C GLN A 19 3.435 -7.257 3.367 1.00 0.00 C ATOM 222 O GLN A 19 2.987 -8.349 3.717 1.00 0.00 O ATOM 223 CB GLN A 19 5.280 -8.554 2.284 1.00 0.00 C ATOM 224 CG GLN A 19 6.515 -8.559 1.398 1.00 0.00 C ATOM 225 CD GLN A 19 7.789 -8.278 2.171 1.00 0.00 C ATOM 226 OE1 GLN A 19 7.910 -8.638 3.343 1.00 0.00 O ATOM 227 NE2 GLN A 19 8.747 -7.631 1.518 1.00 0.00 N ATOM 0 H GLN A 19 5.924 -5.502 2.346 1.00 0.00 H new ATOM 0 HA GLN A 19 4.334 -6.797 1.484 1.00 0.00 H new ATOM 0 HB2 GLN A 19 5.545 -8.949 3.265 1.00 0.00 H new ATOM 0 HB3 GLN A 19 4.536 -9.228 1.860 1.00 0.00 H new ATOM 0 HG2 GLN A 19 6.600 -9.527 0.905 1.00 0.00 H new ATOM 0 HG3 GLN A 19 6.398 -7.811 0.614 1.00 0.00 H new ATOM 0 HE21 GLN A 19 8.604 -7.352 0.548 1.00 0.00 H new ATOM 0 HE22 GLN A 19 9.626 -7.413 1.987 1.00 0.00 H new ATOM 236 N LYS A 20 2.902 -6.101 3.747 1.00 0.00 N ATOM 237 CA LYS A 20 1.732 -6.047 4.616 1.00 0.00 C ATOM 238 C LYS A 20 0.446 -6.145 3.803 1.00 0.00 C ATOM 239 O LYS A 20 0.409 -5.765 2.633 1.00 0.00 O ATOM 240 CB LYS A 20 1.736 -4.751 5.431 1.00 0.00 C ATOM 241 CG LYS A 20 0.449 -4.514 6.201 1.00 0.00 C ATOM 242 CD LYS A 20 0.609 -3.404 7.227 1.00 0.00 C ATOM 243 CE LYS A 20 1.413 -3.870 8.431 1.00 0.00 C ATOM 244 NZ LYS A 20 2.019 -2.728 9.169 1.00 0.00 N ATOM 0 H LYS A 20 3.262 -5.188 3.467 1.00 0.00 H new ATOM 0 HA LYS A 20 1.776 -6.897 5.297 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.570 -4.775 6.132 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.908 -3.910 4.760 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.350 -4.256 5.506 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.149 -5.434 6.703 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.104 -2.550 6.766 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.374 -3.065 7.554 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.766 -4.434 9.103 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.200 -4.548 8.102 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.559 -3.087 9.982 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.656 -2.204 8.535 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.267 -2.094 9.506 1.00 0.00 H new ATOM 258 N ALA A 21 -0.609 -6.656 4.431 1.00 0.00 N ATOM 259 CA ALA A 21 -1.898 -6.800 3.766 1.00 0.00 C ATOM 260 C ALA A 21 -2.754 -5.552 3.952 1.00 0.00 C ATOM 261 O ALA A 21 -2.826 -4.994 5.047 1.00 0.00 O ATOM 262 CB ALA A 21 -2.628 -8.027 4.291 1.00 0.00 C ATOM 0 H ALA A 21 -0.596 -6.977 5.399 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.717 -6.928 2.699 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.589 -8.122 3.786 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.028 -8.917 4.100 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.791 -7.922 5.364 1.00 0.00 H new ATOM 268 N PHE A 22 -3.401 -5.118 2.876 1.00 0.00 N ATOM 269 CA PHE A 22 -4.252 -3.934 2.920 1.00 0.00 C ATOM 270 C PHE A 22 -5.581 -4.192 2.216 1.00 0.00 C ATOM 271 O PHE A 22 -5.646 -4.953 1.251 1.00 0.00 O ATOM 272 CB PHE A 22 -3.541 -2.745 2.272 1.00 0.00 C ATOM 273 CG PHE A 22 -2.500 -2.115 3.154 1.00 0.00 C ATOM 274 CD1 PHE A 22 -1.198 -2.587 3.156 1.00 0.00 C ATOM 275 CD2 PHE A 22 -2.825 -1.051 3.980 1.00 0.00 C ATOM 276 CE1 PHE A 22 -0.239 -2.010 3.967 1.00 0.00 C ATOM 277 CE2 PHE A 22 -1.870 -0.470 4.793 1.00 0.00 C ATOM 278 CZ PHE A 22 -0.575 -0.950 4.786 1.00 0.00 C ATOM 0 H PHE A 22 -3.353 -5.568 1.962 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.455 -3.702 3.966 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.070 -3.074 1.346 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.282 -1.992 2.003 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.929 -3.415 2.517 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.836 -0.671 3.989 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.773 -2.388 3.960 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.136 0.358 5.433 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.173 -0.497 5.420 1.00 0.00 H new ATOM 288 N ASN A 23 -6.637 -3.553 2.706 1.00 0.00 N ATOM 289 CA ASN A 23 -7.965 -3.714 2.125 1.00 0.00 C ATOM 290 C ASN A 23 -8.158 -2.772 0.940 1.00 0.00 C ATOM 291 O ASN A 23 -8.662 -3.172 -0.110 1.00 0.00 O ATOM 292 CB ASN A 23 -9.042 -3.451 3.180 1.00 0.00 C ATOM 293 CG ASN A 23 -10.435 -3.400 2.584 1.00 0.00 C ATOM 294 OD1 ASN A 23 -11.050 -2.337 2.505 1.00 0.00 O ATOM 295 ND2 ASN A 23 -10.940 -4.553 2.162 1.00 0.00 N ATOM 0 H ASN A 23 -6.600 -2.919 3.504 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.057 -4.740 1.770 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -9.003 -4.233 3.938 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -8.831 -2.508 3.684 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -11.874 -4.581 1.753 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -10.394 -5.410 2.247 1.00 0.00 H new ATOM 302 N THR A 24 -7.754 -1.518 1.116 1.00 0.00 N ATOM 303 CA THR A 24 -7.882 -0.519 0.063 1.00 0.00 C ATOM 304 C THR A 24 -6.514 -0.077 -0.446 1.00 0.00 C ATOM 305 O THR A 24 -5.570 0.071 0.330 1.00 0.00 O ATOM 306 CB THR A 24 -8.658 0.718 0.553 1.00 0.00 C ATOM 307 OG1 THR A 24 -7.970 1.324 1.653 1.00 0.00 O ATOM 308 CG2 THR A 24 -10.069 0.339 0.978 1.00 0.00 C ATOM 0 H THR A 24 -7.335 -1.170 1.979 1.00 0.00 H new ATOM 0 HA THR A 24 -8.436 -0.988 -0.751 1.00 0.00 H new ATOM 0 HB THR A 24 -8.722 1.429 -0.271 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.469 2.111 1.958 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.597 1.229 1.320 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.600 -0.095 0.131 1.00 0.00 H new ATOM 0 HG23 THR A 24 -10.022 -0.389 1.788 1.00 0.00 H new ATOM 316 N LYS A 25 -6.414 0.132 -1.754 1.00 0.00 N ATOM 317 CA LYS A 25 -5.162 0.559 -2.368 1.00 0.00 C ATOM 318 C LYS A 25 -4.678 1.871 -1.759 1.00 0.00 C ATOM 319 O LYS A 25 -3.550 1.963 -1.275 1.00 0.00 O ATOM 320 CB LYS A 25 -5.340 0.720 -3.879 1.00 0.00 C ATOM 321 CG LYS A 25 -4.079 1.173 -4.595 1.00 0.00 C ATOM 322 CD LYS A 25 -3.132 0.012 -4.845 1.00 0.00 C ATOM 323 CE LYS A 25 -2.281 0.243 -6.085 1.00 0.00 C ATOM 324 NZ LYS A 25 -1.027 0.981 -5.767 1.00 0.00 N ATOM 0 H LYS A 25 -7.186 0.013 -2.410 1.00 0.00 H new ATOM 0 HA LYS A 25 -4.412 -0.208 -2.177 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -5.666 -0.230 -4.301 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -6.134 1.442 -4.068 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -4.346 1.637 -5.545 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.574 1.933 -3.999 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -2.485 -0.124 -3.979 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -3.705 -0.908 -4.962 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -2.033 -0.716 -6.539 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -2.856 0.805 -6.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -0.639 1.398 -6.637 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -1.233 1.737 -5.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -0.332 0.324 -5.358 1.00 0.00 H new ATOM 338 N SER A 26 -5.538 2.884 -1.787 1.00 0.00 N ATOM 339 CA SER A 26 -5.196 4.192 -1.240 1.00 0.00 C ATOM 340 C SER A 26 -4.465 4.050 0.091 1.00 0.00 C ATOM 341 O SER A 26 -3.417 4.658 0.304 1.00 0.00 O ATOM 342 CB SER A 26 -6.459 5.036 -1.054 1.00 0.00 C ATOM 343 OG SER A 26 -7.371 4.402 -0.175 1.00 0.00 O ATOM 0 H SER A 26 -6.476 2.824 -2.182 1.00 0.00 H new ATOM 0 HA SER A 26 -4.534 4.692 -1.946 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.190 6.016 -0.660 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.935 5.201 -2.020 1.00 0.00 H new ATOM 0 HG SER A 26 -8.169 4.962 -0.071 1.00 0.00 H new ATOM 349 N ASN A 27 -5.027 3.242 0.984 1.00 0.00 N ATOM 350 CA ASN A 27 -4.429 3.019 2.296 1.00 0.00 C ATOM 351 C ASN A 27 -3.008 2.481 2.162 1.00 0.00 C ATOM 352 O ASN A 27 -2.091 2.940 2.845 1.00 0.00 O ATOM 353 CB ASN A 27 -5.282 2.044 3.109 1.00 0.00 C ATOM 354 CG ASN A 27 -6.503 2.709 3.715 1.00 0.00 C ATOM 355 OD1 ASN A 27 -6.731 3.904 3.525 1.00 0.00 O ATOM 356 ND2 ASN A 27 -7.295 1.936 4.449 1.00 0.00 N ATOM 0 H ASN A 27 -5.895 2.731 0.824 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.388 3.976 2.817 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -5.600 1.222 2.468 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -4.675 1.611 3.904 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -8.131 2.328 4.882 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -7.067 0.950 4.580 1.00 0.00 H new ATOM 363 N LEU A 28 -2.832 1.505 1.278 1.00 0.00 N ATOM 364 CA LEU A 28 -1.522 0.903 1.053 1.00 0.00 C ATOM 365 C LEU A 28 -0.497 1.962 0.659 1.00 0.00 C ATOM 366 O LEU A 28 0.545 2.100 1.300 1.00 0.00 O ATOM 367 CB LEU A 28 -1.611 -0.168 -0.035 1.00 0.00 C ATOM 368 CG LEU A 28 -0.279 -0.722 -0.542 1.00 0.00 C ATOM 369 CD1 LEU A 28 0.489 -1.386 0.590 1.00 0.00 C ATOM 370 CD2 LEU A 28 -0.509 -1.704 -1.681 1.00 0.00 C ATOM 0 H LEU A 28 -3.580 1.114 0.705 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.198 0.439 1.984 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.205 -0.998 0.348 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.155 0.248 -0.883 1.00 0.00 H new ATOM 0 HG LEU A 28 0.318 0.108 -0.920 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.434 -1.774 0.210 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.686 -0.655 1.374 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.102 -2.206 0.999 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.450 -2.088 -2.029 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.125 -2.531 -1.329 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.016 -1.197 -2.502 1.00 0.00 H new ATOM 382 N ILE A 29 -0.801 2.707 -0.398 1.00 0.00 N ATOM 383 CA ILE A 29 0.092 3.755 -0.875 1.00 0.00 C ATOM 384 C ILE A 29 0.513 4.679 0.262 1.00 0.00 C ATOM 385 O ILE A 29 1.689 5.016 0.401 1.00 0.00 O ATOM 386 CB ILE A 29 -0.567 4.595 -1.986 1.00 0.00 C ATOM 387 CG1 ILE A 29 -0.971 3.700 -3.159 1.00 0.00 C ATOM 388 CG2 ILE A 29 0.377 5.693 -2.451 1.00 0.00 C ATOM 389 CD1 ILE A 29 -2.085 4.278 -4.004 1.00 0.00 C ATOM 0 H ILE A 29 -1.659 2.604 -0.940 1.00 0.00 H new ATOM 0 HA ILE A 29 0.973 3.257 -1.281 1.00 0.00 H new ATOM 0 HB ILE A 29 -1.465 5.063 -1.583 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -0.099 3.527 -3.790 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.284 2.729 -2.774 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -0.103 6.277 -3.236 1.00 0.00 H new ATOM 0 HG22 ILE A 29 0.620 6.344 -1.611 1.00 0.00 H new ATOM 0 HG23 ILE A 29 1.292 5.246 -2.840 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -2.319 3.590 -4.817 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -2.971 4.426 -3.386 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -1.768 5.235 -4.418 1.00 0.00 H new ATOM 401 N VAL A 30 -0.456 5.085 1.077 1.00 0.00 N ATOM 402 CA VAL A 30 -0.186 5.968 2.206 1.00 0.00 C ATOM 403 C VAL A 30 0.749 5.305 3.211 1.00 0.00 C ATOM 404 O VAL A 30 1.344 5.973 4.057 1.00 0.00 O ATOM 405 CB VAL A 30 -1.486 6.376 2.922 1.00 0.00 C ATOM 406 CG1 VAL A 30 -1.178 7.231 4.142 1.00 0.00 C ATOM 407 CG2 VAL A 30 -2.413 7.111 1.966 1.00 0.00 C ATOM 0 H VAL A 30 -1.435 4.816 0.976 1.00 0.00 H new ATOM 0 HA VAL A 30 0.293 6.860 1.803 1.00 0.00 H new ATOM 0 HB VAL A 30 -1.993 5.472 3.260 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.109 7.510 4.635 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -0.555 6.665 4.835 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -0.648 8.131 3.831 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -3.327 7.392 2.489 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -1.917 8.008 1.596 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -2.660 6.461 1.127 1.00 0.00 H new ATOM 417 N HIS A 31 0.875 3.985 3.112 1.00 0.00 N ATOM 418 CA HIS A 31 1.740 3.230 4.012 1.00 0.00 C ATOM 419 C HIS A 31 3.118 3.020 3.393 1.00 0.00 C ATOM 420 O HIS A 31 4.139 3.293 4.024 1.00 0.00 O ATOM 421 CB HIS A 31 1.107 1.879 4.347 1.00 0.00 C ATOM 422 CG HIS A 31 2.083 0.876 4.880 1.00 0.00 C ATOM 423 ND1 HIS A 31 2.437 0.803 6.210 1.00 0.00 N ATOM 424 CD2 HIS A 31 2.781 -0.100 4.252 1.00 0.00 C ATOM 425 CE1 HIS A 31 3.311 -0.174 6.378 1.00 0.00 C ATOM 426 NE2 HIS A 31 3.536 -0.737 5.205 1.00 0.00 N ATOM 0 H HIS A 31 0.389 3.417 2.418 1.00 0.00 H new ATOM 0 HA HIS A 31 1.858 3.805 4.930 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.316 2.030 5.082 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.637 1.475 3.450 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.749 -0.334 3.198 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.764 -0.463 7.315 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.169 -1.519 5.035 1.00 0.00 H new ATOM 434 N GLN A 32 3.138 2.534 2.156 1.00 0.00 N ATOM 435 CA GLN A 32 4.392 2.287 1.454 1.00 0.00 C ATOM 436 C GLN A 32 5.375 3.432 1.674 1.00 0.00 C ATOM 437 O GLN A 32 6.566 3.208 1.890 1.00 0.00 O ATOM 438 CB GLN A 32 4.134 2.101 -0.042 1.00 0.00 C ATOM 439 CG GLN A 32 3.752 0.679 -0.422 1.00 0.00 C ATOM 440 CD GLN A 32 3.366 0.549 -1.882 1.00 0.00 C ATOM 441 OE1 GLN A 32 2.657 1.396 -2.427 1.00 0.00 O ATOM 442 NE2 GLN A 32 3.831 -0.516 -2.525 1.00 0.00 N ATOM 0 H GLN A 32 2.301 2.304 1.620 1.00 0.00 H new ATOM 0 HA GLN A 32 4.831 1.374 1.857 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.337 2.777 -0.352 1.00 0.00 H new ATOM 0 HB3 GLN A 32 5.028 2.388 -0.595 1.00 0.00 H new ATOM 0 HG2 GLN A 32 4.589 0.013 -0.211 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.919 0.352 0.201 1.00 0.00 H new ATOM 0 HE21 GLN A 32 4.415 -1.193 -2.034 1.00 0.00 H new ATOM 0 HE22 GLN A 32 3.604 -0.657 -3.509 1.00 0.00 H new