USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 199 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 -135:sc= -1.41 USER MOD Set 1.2: A 18 CYS SG : rot -129:sc= -1.37 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -1.57 K(o=-7.5,f=-10) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -3.11 X(o=-7.5,f=-7) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 HIS : no HD1:sc= 0 K(o=0,f=-0.68) USER MOD Single : A 25 LYS NZ :NH3+ 160:sc= 0.289 (180deg=0.149) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-0.6) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 116 N PRO A 12 -8.470 -5.330 1.664 1.00 0.00 N ATOM 117 CA PRO A 12 -8.907 -4.076 1.044 1.00 0.00 C ATOM 118 C PRO A 12 -7.754 -3.315 0.398 1.00 0.00 C ATOM 119 O PRO A 12 -7.844 -2.891 -0.754 1.00 0.00 O ATOM 120 CB PRO A 12 -9.481 -3.280 2.219 1.00 0.00 C ATOM 121 CG PRO A 12 -8.784 -3.821 3.419 1.00 0.00 C ATOM 122 CD PRO A 12 -8.538 -5.277 3.134 1.00 0.00 C ATOM 0 HA PRO A 12 -9.621 -4.248 0.238 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.296 -2.212 2.102 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.560 -3.410 2.296 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.846 -3.294 3.596 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.394 -3.696 4.314 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.612 -5.625 3.592 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.341 -5.904 3.522 1.00 0.00 H new ATOM 130 N PHE A 13 -6.669 -3.147 1.148 1.00 0.00 N ATOM 131 CA PHE A 13 -5.498 -2.437 0.649 1.00 0.00 C ATOM 132 C PHE A 13 -4.235 -2.892 1.375 1.00 0.00 C ATOM 133 O PHE A 13 -4.244 -3.092 2.590 1.00 0.00 O ATOM 134 CB PHE A 13 -5.680 -0.927 0.817 1.00 0.00 C ATOM 135 CG PHE A 13 -7.019 -0.429 0.351 1.00 0.00 C ATOM 136 CD1 PHE A 13 -7.332 -0.402 -0.998 1.00 0.00 C ATOM 137 CD2 PHE A 13 -7.965 0.010 1.263 1.00 0.00 C ATOM 138 CE1 PHE A 13 -8.562 0.056 -1.429 1.00 0.00 C ATOM 139 CE2 PHE A 13 -9.197 0.469 0.839 1.00 0.00 C ATOM 140 CZ PHE A 13 -9.497 0.491 -0.509 1.00 0.00 C ATOM 0 H PHE A 13 -6.577 -3.493 2.103 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.390 -2.667 -0.411 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -5.551 -0.668 1.868 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.896 -0.411 0.263 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.606 -0.743 -1.721 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -7.736 -0.007 2.318 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -8.793 0.074 -2.484 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -9.925 0.810 1.561 1.00 0.00 H new ATOM 0 HZ PHE A 13 -10.460 0.847 -0.843 1.00 0.00 H new ATOM 150 N ILE A 14 -3.153 -3.053 0.622 1.00 0.00 N ATOM 151 CA ILE A 14 -1.883 -3.484 1.194 1.00 0.00 C ATOM 152 C ILE A 14 -0.758 -2.523 0.822 1.00 0.00 C ATOM 153 O ILE A 14 -0.716 -2.001 -0.293 1.00 0.00 O ATOM 154 CB ILE A 14 -1.507 -4.902 0.725 1.00 0.00 C ATOM 155 CG1 ILE A 14 -2.374 -5.944 1.435 1.00 0.00 C ATOM 156 CG2 ILE A 14 -0.031 -5.170 0.980 1.00 0.00 C ATOM 157 CD1 ILE A 14 -2.122 -6.026 2.924 1.00 0.00 C ATOM 0 H ILE A 14 -3.130 -2.892 -0.385 1.00 0.00 H new ATOM 0 HA ILE A 14 -2.010 -3.490 2.277 1.00 0.00 H new ATOM 0 HB ILE A 14 -1.689 -4.975 -0.347 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -3.424 -5.708 1.265 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -2.191 -6.922 0.989 1.00 0.00 H new ATOM 0 HG21 ILE A 14 0.220 -6.176 0.643 1.00 0.00 H new ATOM 0 HG22 ILE A 14 0.570 -4.444 0.433 1.00 0.00 H new ATOM 0 HG23 ILE A 14 0.176 -5.082 2.047 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -2.771 -6.785 3.362 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -1.080 -6.293 3.103 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -2.333 -5.060 3.382 1.00 0.00 H new ATOM 169 N CYS A 15 0.152 -2.295 1.762 1.00 0.00 N ATOM 170 CA CYS A 15 1.279 -1.398 1.535 1.00 0.00 C ATOM 171 C CYS A 15 2.499 -2.171 1.043 1.00 0.00 C ATOM 172 O CYS A 15 3.386 -2.513 1.825 1.00 0.00 O ATOM 173 CB CYS A 15 1.623 -0.642 2.820 1.00 0.00 C ATOM 174 SG CYS A 15 2.652 0.839 2.558 1.00 0.00 S ATOM 0 H CYS A 15 0.131 -2.719 2.689 1.00 0.00 H new ATOM 0 HA CYS A 15 0.992 -0.681 0.766 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.697 -0.346 3.314 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.144 -1.318 3.498 1.00 0.00 H new ATOM 0 HG CYS A 15 3.610 0.863 3.437 1.00 0.00 H new ATOM 179 N SER A 16 2.536 -2.443 -0.257 1.00 0.00 N ATOM 180 CA SER A 16 3.645 -3.179 -0.853 1.00 0.00 C ATOM 181 C SER A 16 4.976 -2.736 -0.253 1.00 0.00 C ATOM 182 O SER A 16 5.948 -3.490 -0.249 1.00 0.00 O ATOM 183 CB SER A 16 3.663 -2.976 -2.369 1.00 0.00 C ATOM 184 OG SER A 16 4.612 -3.829 -2.987 1.00 0.00 O ATOM 0 H SER A 16 1.811 -2.165 -0.918 1.00 0.00 H new ATOM 0 HA SER A 16 3.504 -4.238 -0.637 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.672 -3.173 -2.777 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.901 -1.937 -2.597 1.00 0.00 H new ATOM 0 HG SER A 16 4.603 -3.681 -3.956 1.00 0.00 H new ATOM 190 N GLU A 17 5.010 -1.507 0.253 1.00 0.00 N ATOM 191 CA GLU A 17 6.221 -0.962 0.855 1.00 0.00 C ATOM 192 C GLU A 17 6.587 -1.724 2.125 1.00 0.00 C ATOM 193 O GLU A 17 7.632 -2.373 2.194 1.00 0.00 O ATOM 194 CB GLU A 17 6.035 0.523 1.174 1.00 0.00 C ATOM 195 CG GLU A 17 6.336 1.440 0.000 1.00 0.00 C ATOM 196 CD GLU A 17 5.350 1.272 -1.139 1.00 0.00 C ATOM 197 OE1 GLU A 17 4.268 1.893 -1.083 1.00 0.00 O ATOM 198 OE2 GLU A 17 5.659 0.519 -2.087 1.00 0.00 O ATOM 0 H GLU A 17 4.213 -0.870 0.258 1.00 0.00 H new ATOM 0 HA GLU A 17 7.034 -1.073 0.138 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.009 0.690 1.501 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.683 0.791 2.009 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.320 2.476 0.339 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.344 1.239 -0.364 1.00 0.00 H new ATOM 205 N CYS A 18 5.721 -1.641 3.128 1.00 0.00 N ATOM 206 CA CYS A 18 5.952 -2.321 4.397 1.00 0.00 C ATOM 207 C CYS A 18 5.144 -3.613 4.477 1.00 0.00 C ATOM 208 O CYS A 18 5.662 -4.659 4.867 1.00 0.00 O ATOM 209 CB CYS A 18 5.584 -1.404 5.566 1.00 0.00 C ATOM 210 SG CYS A 18 3.807 -1.019 5.677 1.00 0.00 S ATOM 0 H CYS A 18 4.852 -1.109 3.087 1.00 0.00 H new ATOM 0 HA CYS A 18 7.011 -2.571 4.459 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.902 -1.874 6.497 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.142 -0.472 5.473 1.00 0.00 H new ATOM 0 HG CYS A 18 3.647 0.268 5.771 1.00 0.00 H new ATOM 215 N GLY A 19 3.870 -3.533 4.103 1.00 0.00 N ATOM 216 CA GLY A 19 3.011 -4.702 4.139 1.00 0.00 C ATOM 217 C GLY A 19 1.912 -4.582 5.176 1.00 0.00 C ATOM 218 O GLY A 19 1.579 -5.554 5.854 1.00 0.00 O ATOM 0 H GLY A 19 3.418 -2.679 3.776 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.564 -4.851 3.156 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.613 -5.585 4.353 1.00 0.00 H new ATOM 222 N LYS A 20 1.347 -3.386 5.301 1.00 0.00 N ATOM 223 CA LYS A 20 0.279 -3.141 6.263 1.00 0.00 C ATOM 224 C LYS A 20 -1.070 -3.027 5.561 1.00 0.00 C ATOM 225 O LYS A 20 -1.149 -2.583 4.415 1.00 0.00 O ATOM 226 CB LYS A 20 0.563 -1.864 7.057 1.00 0.00 C ATOM 227 CG LYS A 20 -0.006 -1.884 8.465 1.00 0.00 C ATOM 228 CD LYS A 20 0.421 -0.659 9.257 1.00 0.00 C ATOM 229 CE LYS A 20 0.311 -0.897 10.755 1.00 0.00 C ATOM 230 NZ LYS A 20 0.643 0.326 11.537 1.00 0.00 N ATOM 0 H LYS A 20 1.611 -2.571 4.748 1.00 0.00 H new ATOM 0 HA LYS A 20 0.241 -3.987 6.949 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.641 -1.713 7.112 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.148 -1.012 6.519 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.094 -1.927 8.418 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.326 -2.785 8.980 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.449 -0.401 9.003 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.200 0.192 8.976 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.701 -1.220 10.998 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.982 -1.706 11.044 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.556 0.122 12.553 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.618 0.620 11.325 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.013 1.091 11.280 1.00 0.00 H new ATOM 244 N VAL A 21 -2.130 -3.428 6.256 1.00 0.00 N ATOM 245 CA VAL A 21 -3.476 -3.367 5.700 1.00 0.00 C ATOM 246 C VAL A 21 -4.297 -2.270 6.366 1.00 0.00 C ATOM 247 O VAL A 21 -4.335 -2.166 7.593 1.00 0.00 O ATOM 248 CB VAL A 21 -4.210 -4.712 5.860 1.00 0.00 C ATOM 249 CG1 VAL A 21 -4.272 -5.115 7.325 1.00 0.00 C ATOM 250 CG2 VAL A 21 -5.606 -4.631 5.261 1.00 0.00 C ATOM 0 H VAL A 21 -2.082 -3.799 7.205 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.370 -3.143 4.639 1.00 0.00 H new ATOM 0 HB VAL A 21 -3.652 -5.478 5.321 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -4.794 -6.067 7.419 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.260 -5.216 7.718 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.806 -4.351 7.890 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -6.110 -5.590 5.383 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -6.176 -3.854 5.770 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -5.533 -4.391 4.200 1.00 0.00 H new ATOM 260 N PHE A 22 -4.955 -1.452 5.551 1.00 0.00 N ATOM 261 CA PHE A 22 -5.776 -0.361 6.061 1.00 0.00 C ATOM 262 C PHE A 22 -7.218 -0.493 5.578 1.00 0.00 C ATOM 263 O PHE A 22 -7.482 -1.083 4.529 1.00 0.00 O ATOM 264 CB PHE A 22 -5.201 0.987 5.623 1.00 0.00 C ATOM 265 CG PHE A 22 -3.743 1.150 5.945 1.00 0.00 C ATOM 266 CD1 PHE A 22 -2.776 0.519 5.180 1.00 0.00 C ATOM 267 CD2 PHE A 22 -3.340 1.935 7.014 1.00 0.00 C ATOM 268 CE1 PHE A 22 -1.434 0.666 5.476 1.00 0.00 C ATOM 269 CE2 PHE A 22 -1.999 2.087 7.314 1.00 0.00 C ATOM 270 CZ PHE A 22 -1.045 1.452 6.543 1.00 0.00 C ATOM 0 H PHE A 22 -4.935 -1.525 4.534 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.770 -0.414 7.150 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.342 1.101 4.548 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.763 1.787 6.105 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.074 -0.095 4.343 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.082 2.434 7.620 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.690 0.167 4.873 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.698 2.701 8.150 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.003 1.570 6.774 1.00 0.00 H new ATOM 280 N THR A 23 -8.148 0.061 6.350 1.00 0.00 N ATOM 281 CA THR A 23 -9.562 0.005 6.002 1.00 0.00 C ATOM 282 C THR A 23 -9.910 1.043 4.942 1.00 0.00 C ATOM 283 O THR A 23 -10.650 0.759 4.000 1.00 0.00 O ATOM 284 CB THR A 23 -10.453 0.231 7.238 1.00 0.00 C ATOM 285 OG1 THR A 23 -9.936 -0.500 8.356 1.00 0.00 O ATOM 286 CG2 THR A 23 -11.885 -0.203 6.960 1.00 0.00 C ATOM 0 H THR A 23 -7.947 0.554 7.220 1.00 0.00 H new ATOM 0 HA THR A 23 -9.750 -0.992 5.604 1.00 0.00 H new ATOM 0 HB THR A 23 -10.451 1.296 7.469 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.507 -0.349 9.138 1.00 0.00 H new ATOM 0 HG21 THR A 23 -12.495 -0.034 7.847 1.00 0.00 H new ATOM 0 HG22 THR A 23 -12.286 0.376 6.128 1.00 0.00 H new ATOM 0 HG23 THR A 23 -11.901 -1.263 6.705 1.00 0.00 H new ATOM 294 N HIS A 24 -9.371 2.248 5.101 1.00 0.00 N ATOM 295 CA HIS A 24 -9.624 3.329 4.155 1.00 0.00 C ATOM 296 C HIS A 24 -8.330 3.772 3.478 1.00 0.00 C ATOM 297 O HIS A 24 -7.353 4.113 4.145 1.00 0.00 O ATOM 298 CB HIS A 24 -10.273 4.516 4.867 1.00 0.00 C ATOM 299 CG HIS A 24 -11.188 5.313 3.990 1.00 0.00 C ATOM 300 ND1 HIS A 24 -10.755 6.358 3.201 1.00 0.00 N ATOM 301 CD2 HIS A 24 -12.521 5.212 3.778 1.00 0.00 C ATOM 302 CE1 HIS A 24 -11.781 6.866 2.544 1.00 0.00 C ATOM 303 NE2 HIS A 24 -12.865 6.189 2.876 1.00 0.00 N ATOM 0 H HIS A 24 -8.757 2.500 5.875 1.00 0.00 H new ATOM 0 HA HIS A 24 -10.305 2.957 3.390 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -10.834 4.151 5.727 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -9.491 5.170 5.252 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -13.190 4.496 4.233 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -11.741 7.695 1.852 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -13.805 6.363 2.520 1.00 0.00 H new ATOM 311 N LYS A 25 -8.331 3.764 2.149 1.00 0.00 N ATOM 312 CA LYS A 25 -7.159 4.165 1.381 1.00 0.00 C ATOM 313 C LYS A 25 -6.482 5.377 2.013 1.00 0.00 C ATOM 314 O LYS A 25 -5.276 5.368 2.264 1.00 0.00 O ATOM 315 CB LYS A 25 -7.555 4.485 -0.063 1.00 0.00 C ATOM 316 CG LYS A 25 -7.485 3.286 -0.992 1.00 0.00 C ATOM 317 CD LYS A 25 -7.506 3.709 -2.451 1.00 0.00 C ATOM 318 CE LYS A 25 -8.925 3.961 -2.938 1.00 0.00 C ATOM 319 NZ LYS A 25 -9.552 2.725 -3.482 1.00 0.00 N ATOM 0 H LYS A 25 -9.131 3.484 1.582 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.453 3.334 1.383 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.570 4.883 -0.073 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -6.901 5.269 -0.445 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.576 2.720 -0.789 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -8.325 2.621 -0.793 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -6.911 4.613 -2.577 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -7.043 2.935 -3.062 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.529 4.343 -2.115 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -8.913 4.732 -3.709 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.586 2.834 -3.487 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -9.216 2.564 -4.453 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.292 1.913 -2.887 1.00 0.00 H new ATOM 333 N THR A 26 -7.265 6.420 2.271 1.00 0.00 N ATOM 334 CA THR A 26 -6.742 7.639 2.875 1.00 0.00 C ATOM 335 C THR A 26 -5.685 7.321 3.927 1.00 0.00 C ATOM 336 O THR A 26 -4.652 7.985 4.002 1.00 0.00 O ATOM 337 CB THR A 26 -7.863 8.470 3.525 1.00 0.00 C ATOM 338 OG1 THR A 26 -7.487 9.851 3.569 1.00 0.00 O ATOM 339 CG2 THR A 26 -8.157 7.975 4.933 1.00 0.00 C ATOM 0 H THR A 26 -8.265 6.445 2.071 1.00 0.00 H new ATOM 0 HA THR A 26 -6.289 8.220 2.072 1.00 0.00 H new ATOM 0 HB THR A 26 -8.764 8.358 2.922 1.00 0.00 H new ATOM 0 HG1 THR A 26 -8.206 10.373 3.982 1.00 0.00 H new ATOM 0 HG21 THR A 26 -8.952 8.577 5.372 1.00 0.00 H new ATOM 0 HG22 THR A 26 -8.471 6.932 4.894 1.00 0.00 H new ATOM 0 HG23 THR A 26 -7.258 8.060 5.544 1.00 0.00 H new ATOM 347 N ASN A 27 -5.950 6.301 4.736 1.00 0.00 N ATOM 348 CA ASN A 27 -5.021 5.895 5.784 1.00 0.00 C ATOM 349 C ASN A 27 -3.739 5.326 5.184 1.00 0.00 C ATOM 350 O ASN A 27 -2.642 5.575 5.686 1.00 0.00 O ATOM 351 CB ASN A 27 -5.673 4.857 6.700 1.00 0.00 C ATOM 352 CG ASN A 27 -6.442 5.494 7.841 1.00 0.00 C ATOM 353 OD1 ASN A 27 -7.673 5.490 7.854 1.00 0.00 O ATOM 354 ND2 ASN A 27 -5.717 6.046 8.807 1.00 0.00 N ATOM 0 H ASN A 27 -6.801 5.740 4.686 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.766 6.778 6.370 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -6.348 4.233 6.114 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -4.903 4.200 7.106 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -6.179 6.490 9.601 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -4.699 6.026 8.755 1.00 0.00 H new ATOM 361 N LEU A 28 -3.885 4.562 4.108 1.00 0.00 N ATOM 362 CA LEU A 28 -2.738 3.958 3.438 1.00 0.00 C ATOM 363 C LEU A 28 -1.947 5.006 2.662 1.00 0.00 C ATOM 364 O LEU A 28 -0.742 5.162 2.864 1.00 0.00 O ATOM 365 CB LEU A 28 -3.202 2.849 2.491 1.00 0.00 C ATOM 366 CG LEU A 28 -2.201 2.421 1.418 1.00 0.00 C ATOM 367 CD1 LEU A 28 -1.207 1.419 1.984 1.00 0.00 C ATOM 368 CD2 LEU A 28 -2.927 1.834 0.216 1.00 0.00 C ATOM 0 H LEU A 28 -4.785 4.346 3.680 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.087 3.529 4.200 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.461 1.974 3.087 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.115 3.180 1.996 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.650 3.302 1.090 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.503 1.126 1.206 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.664 1.874 2.813 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.741 0.538 2.340 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.199 1.535 -0.538 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.504 0.964 0.529 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.598 2.583 -0.205 1.00 0.00 H new ATOM 380 N ILE A 29 -2.631 5.721 1.776 1.00 0.00 N ATOM 381 CA ILE A 29 -1.992 6.756 0.973 1.00 0.00 C ATOM 382 C ILE A 29 -1.174 7.702 1.846 1.00 0.00 C ATOM 383 O ILE A 29 -0.060 8.086 1.487 1.00 0.00 O ATOM 384 CB ILE A 29 -3.029 7.575 0.181 1.00 0.00 C ATOM 385 CG1 ILE A 29 -3.773 6.676 -0.809 1.00 0.00 C ATOM 386 CG2 ILE A 29 -2.351 8.726 -0.547 1.00 0.00 C ATOM 387 CD1 ILE A 29 -5.106 7.236 -1.250 1.00 0.00 C ATOM 0 H ILE A 29 -3.628 5.603 1.596 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.330 6.248 0.272 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.754 7.990 0.881 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.146 6.519 -1.687 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -3.932 5.699 -0.352 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -3.097 9.295 -1.102 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.863 9.378 0.178 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.607 8.331 -1.239 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.577 6.546 -1.951 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.751 7.367 -0.381 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.953 8.199 -1.737 1.00 0.00 H new ATOM 399 N ILE A 30 -1.732 8.072 2.993 1.00 0.00 N ATOM 400 CA ILE A 30 -1.053 8.970 3.918 1.00 0.00 C ATOM 401 C ILE A 30 0.072 8.252 4.655 1.00 0.00 C ATOM 402 O ILE A 30 1.117 8.838 4.939 1.00 0.00 O ATOM 403 CB ILE A 30 -2.031 9.562 4.950 1.00 0.00 C ATOM 404 CG1 ILE A 30 -3.170 10.298 4.241 1.00 0.00 C ATOM 405 CG2 ILE A 30 -1.298 10.498 5.899 1.00 0.00 C ATOM 406 CD1 ILE A 30 -4.391 10.504 5.110 1.00 0.00 C ATOM 0 H ILE A 30 -2.653 7.764 3.304 1.00 0.00 H new ATOM 0 HA ILE A 30 -0.635 9.780 3.320 1.00 0.00 H new ATOM 0 HB ILE A 30 -2.458 8.746 5.534 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -2.808 11.268 3.901 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -3.457 9.736 3.352 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -2.003 10.908 6.622 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -0.519 9.946 6.425 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -0.846 11.311 5.331 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -5.157 11.032 4.542 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -4.778 9.536 5.429 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -4.119 11.093 5.986 1.00 0.00 H new ATOM 418 N HIS A 31 -0.148 6.977 4.962 1.00 0.00 N ATOM 419 CA HIS A 31 0.849 6.177 5.665 1.00 0.00 C ATOM 420 C HIS A 31 2.057 5.908 4.773 1.00 0.00 C ATOM 421 O HIS A 31 3.176 5.749 5.260 1.00 0.00 O ATOM 422 CB HIS A 31 0.237 4.854 6.127 1.00 0.00 C ATOM 423 CG HIS A 31 1.237 3.746 6.261 1.00 0.00 C ATOM 424 ND1 HIS A 31 1.812 3.393 7.463 1.00 0.00 N ATOM 425 CD2 HIS A 31 1.762 2.911 5.335 1.00 0.00 C ATOM 426 CE1 HIS A 31 2.649 2.390 7.271 1.00 0.00 C ATOM 427 NE2 HIS A 31 2.637 2.077 5.988 1.00 0.00 N ATOM 0 H HIS A 31 -1.007 6.476 4.735 1.00 0.00 H new ATOM 0 HA HIS A 31 1.182 6.740 6.537 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.255 5.007 7.088 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.534 4.553 5.418 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.621 3.837 8.361 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.535 2.902 4.279 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.243 1.908 8.034 1.00 0.00 H new ATOM 435 N GLN A 32 1.822 5.859 3.465 1.00 0.00 N ATOM 436 CA GLN A 32 2.892 5.609 2.507 1.00 0.00 C ATOM 437 C GLN A 32 3.930 6.725 2.545 1.00 0.00 C ATOM 438 O GLN A 32 5.065 6.549 2.101 1.00 0.00 O ATOM 439 CB GLN A 32 2.319 5.477 1.094 1.00 0.00 C ATOM 440 CG GLN A 32 1.564 4.178 0.863 1.00 0.00 C ATOM 441 CD GLN A 32 1.042 4.051 -0.555 1.00 0.00 C ATOM 442 OE1 GLN A 32 0.795 5.051 -1.229 1.00 0.00 O ATOM 443 NE2 GLN A 32 0.872 2.817 -1.015 1.00 0.00 N ATOM 0 H GLN A 32 0.901 5.989 3.046 1.00 0.00 H new ATOM 0 HA GLN A 32 3.381 4.675 2.783 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.650 6.316 0.902 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.133 5.548 0.373 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.221 3.336 1.081 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.728 4.119 1.560 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.090 2.017 -0.421 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.524 2.669 -1.962 1.00 0.00 H new ATOM 452 N LYS A 33 3.535 7.876 3.079 1.00 0.00 N ATOM 453 CA LYS A 33 4.430 9.022 3.177 1.00 0.00 C ATOM 454 C LYS A 33 5.671 8.676 3.993 1.00 0.00 C ATOM 455 O LYS A 33 6.693 9.357 3.906 1.00 0.00 O ATOM 456 CB LYS A 33 3.704 10.210 3.812 1.00 0.00 C ATOM 457 CG LYS A 33 2.561 10.747 2.968 1.00 0.00 C ATOM 458 CD LYS A 33 2.264 12.202 3.292 1.00 0.00 C ATOM 459 CE LYS A 33 0.975 12.667 2.633 1.00 0.00 C ATOM 460 NZ LYS A 33 0.779 14.137 2.774 1.00 0.00 N ATOM 0 H LYS A 33 2.599 8.039 3.451 1.00 0.00 H new ATOM 0 HA LYS A 33 4.744 9.293 2.169 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.316 9.910 4.785 1.00 0.00 H new ATOM 0 HB3 LYS A 33 4.422 11.011 3.989 1.00 0.00 H new ATOM 0 HG2 LYS A 33 2.812 10.653 1.912 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.668 10.146 3.138 1.00 0.00 H new ATOM 0 HD2 LYS A 33 2.188 12.327 4.372 1.00 0.00 H new ATOM 0 HD3 LYS A 33 3.092 12.827 2.956 1.00 0.00 H new ATOM 0 HE2 LYS A 33 0.992 12.403 1.576 1.00 0.00 H new ATOM 0 HE3 LYS A 33 0.130 12.143 3.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -0.110 14.415 2.312 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 0.738 14.387 3.783 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 1.573 14.638 2.326 1.00 0.00 H new ATOM 474 N ILE A 34 5.575 7.612 4.784 1.00 0.00 N ATOM 475 CA ILE A 34 6.691 7.174 5.613 1.00 0.00 C ATOM 476 C ILE A 34 7.670 6.322 4.812 1.00 0.00 C ATOM 477 O ILE A 34 8.718 5.921 5.318 1.00 0.00 O ATOM 478 CB ILE A 34 6.204 6.368 6.832 1.00 0.00 C ATOM 479 CG1 ILE A 34 5.907 4.922 6.429 1.00 0.00 C ATOM 480 CG2 ILE A 34 4.970 7.019 7.439 1.00 0.00 C ATOM 481 CD1 ILE A 34 5.363 4.079 7.561 1.00 0.00 C ATOM 0 H ILE A 34 4.736 7.038 4.868 1.00 0.00 H new ATOM 0 HA ILE A 34 7.198 8.074 5.962 1.00 0.00 H new ATOM 0 HB ILE A 34 6.994 6.361 7.583 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.189 4.922 5.609 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.821 4.463 6.052 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.638 6.438 8.299 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.213 8.033 7.758 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.174 7.054 6.695 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.176 3.067 7.203 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.089 4.048 8.373 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.432 4.514 7.923 1.00 0.00 H new ATOM 493 N HIS A 35 7.321 6.051 3.558 1.00 0.00 N ATOM 494 CA HIS A 35 8.171 5.248 2.685 1.00 0.00 C ATOM 495 C HIS A 35 8.727 6.092 1.543 1.00 0.00 C ATOM 496 O HIS A 35 9.609 5.653 0.804 1.00 0.00 O ATOM 497 CB HIS A 35 7.385 4.063 2.123 1.00 0.00 C ATOM 498 CG HIS A 35 6.849 3.145 3.179 1.00 0.00 C ATOM 499 ND1 HIS A 35 7.639 2.584 4.160 1.00 0.00 N ATOM 500 CD2 HIS A 35 5.594 2.692 3.404 1.00 0.00 C ATOM 501 CE1 HIS A 35 6.893 1.825 4.942 1.00 0.00 C ATOM 502 NE2 HIS A 35 5.648 1.873 4.505 1.00 0.00 N ATOM 0 H HIS A 35 6.457 6.375 3.124 1.00 0.00 H new ATOM 0 HA HIS A 35 9.006 4.873 3.276 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.555 4.439 1.525 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.030 3.495 1.452 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.643 2.732 4.265 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.714 2.930 2.825 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.242 1.261 5.794 1.00 0.00 H new