USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 205 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 150:sc= -0.489 USER MOD Set 1.2: A 18 CYS SG : rot -51:sc= -0.224 USER MOD Set 1.3: A 31 HIS : no HD1:sc= 0.274 K(o=-1.2,f=-5.3) USER MOD Set 1.4: A 32 GLN : amide:sc= -0.221 K(o=-1.2,f=-0.57) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -0.506 K(o=-1.2,f=-6.5!) USER MOD Single : A 14 LYS NZ :NH3+ -157:sc= -0.0407 (180deg=-0.334) USER MOD Single : A 16 ASN : amide:sc= -0.122 X(o=-0.12,f=-0.091) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -1.78 K(o=-1.8,f=-5!) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= -0.0393 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot -43:sc= 1.01 USER MOD ----------------------------------------------------------------- ATOM 127 N LEU A 12 -2.779 -8.586 -5.762 1.00 0.00 N ATOM 128 CA LEU A 12 -3.331 -7.699 -6.781 1.00 0.00 C ATOM 129 C LEU A 12 -2.411 -6.506 -7.021 1.00 0.00 C ATOM 130 O LEU A 12 -2.250 -6.051 -8.153 1.00 0.00 O ATOM 131 CB LEU A 12 -4.719 -7.211 -6.362 1.00 0.00 C ATOM 132 CG LEU A 12 -5.018 -7.243 -4.863 1.00 0.00 C ATOM 133 CD1 LEU A 12 -4.959 -8.669 -4.337 1.00 0.00 C ATOM 134 CD2 LEU A 12 -4.043 -6.353 -4.106 1.00 0.00 C ATOM 0 HA LEU A 12 -3.415 -8.262 -7.711 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -4.844 -6.187 -6.715 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -5.465 -7.818 -6.874 1.00 0.00 H new ATOM 0 HG LEU A 12 -6.026 -6.861 -4.705 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.174 -8.672 -3.269 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.697 -9.280 -4.858 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.963 -9.079 -4.507 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.271 -6.388 -3.041 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -3.025 -6.706 -4.271 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -4.134 -5.327 -4.463 1.00 0.00 H new ATOM 146 N PHE A 13 -1.809 -6.005 -5.947 1.00 0.00 N ATOM 147 CA PHE A 13 -0.904 -4.865 -6.041 1.00 0.00 C ATOM 148 C PHE A 13 0.355 -5.101 -5.212 1.00 0.00 C ATOM 149 O PHE A 13 0.285 -5.569 -4.075 1.00 0.00 O ATOM 150 CB PHE A 13 -1.606 -3.589 -5.572 1.00 0.00 C ATOM 151 CG PHE A 13 -3.070 -3.554 -5.905 1.00 0.00 C ATOM 152 CD1 PHE A 13 -3.504 -3.756 -7.205 1.00 0.00 C ATOM 153 CD2 PHE A 13 -4.013 -3.318 -4.917 1.00 0.00 C ATOM 154 CE1 PHE A 13 -4.850 -3.723 -7.514 1.00 0.00 C ATOM 155 CE2 PHE A 13 -5.361 -3.285 -5.220 1.00 0.00 C ATOM 156 CZ PHE A 13 -5.780 -3.488 -6.520 1.00 0.00 C ATOM 0 H PHE A 13 -1.931 -6.370 -5.002 1.00 0.00 H new ATOM 0 HA PHE A 13 -0.614 -4.748 -7.085 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -1.484 -3.492 -4.493 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -1.117 -2.727 -6.026 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -2.782 -3.941 -7.986 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.691 -3.158 -3.899 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -5.175 -3.881 -8.532 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -6.086 -3.101 -4.441 1.00 0.00 H new ATOM 0 HZ PHE A 13 -6.833 -3.463 -6.759 1.00 0.00 H new ATOM 166 N LYS A 14 1.506 -4.773 -5.789 1.00 0.00 N ATOM 167 CA LYS A 14 2.782 -4.948 -5.105 1.00 0.00 C ATOM 168 C LYS A 14 3.656 -3.707 -5.259 1.00 0.00 C ATOM 169 O LYS A 14 3.603 -3.021 -6.280 1.00 0.00 O ATOM 170 CB LYS A 14 3.516 -6.173 -5.655 1.00 0.00 C ATOM 171 CG LYS A 14 4.452 -6.823 -4.650 1.00 0.00 C ATOM 172 CD LYS A 14 5.836 -6.197 -4.692 1.00 0.00 C ATOM 173 CE LYS A 14 6.723 -6.875 -5.725 1.00 0.00 C ATOM 174 NZ LYS A 14 7.072 -8.268 -5.329 1.00 0.00 N ATOM 0 H LYS A 14 1.581 -4.384 -6.729 1.00 0.00 H new ATOM 0 HA LYS A 14 2.579 -5.100 -4.045 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.782 -6.909 -5.984 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.089 -5.879 -6.535 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.037 -6.723 -3.647 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.528 -7.890 -4.859 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.750 -5.136 -4.925 1.00 0.00 H new ATOM 0 HD3 LYS A 14 6.300 -6.270 -3.708 1.00 0.00 H new ATOM 0 HE2 LYS A 14 6.213 -6.888 -6.688 1.00 0.00 H new ATOM 0 HE3 LYS A 14 7.637 -6.295 -5.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 7.947 -8.557 -5.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 7.214 -8.311 -4.300 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 6.299 -8.910 -5.599 1.00 0.00 H new ATOM 188 N CYS A 15 4.461 -3.426 -4.240 1.00 0.00 N ATOM 189 CA CYS A 15 5.348 -2.269 -4.262 1.00 0.00 C ATOM 190 C CYS A 15 6.745 -2.663 -4.733 1.00 0.00 C ATOM 191 O CYS A 15 7.448 -3.417 -4.062 1.00 0.00 O ATOM 192 CB CYS A 15 5.427 -1.633 -2.873 1.00 0.00 C ATOM 193 SG CYS A 15 6.369 -0.075 -2.820 1.00 0.00 S ATOM 0 H CYS A 15 4.517 -3.984 -3.388 1.00 0.00 H new ATOM 0 HA CYS A 15 4.938 -1.543 -4.964 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.415 -1.446 -2.513 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.884 -2.345 -2.185 1.00 0.00 H new ATOM 0 HG CYS A 15 5.893 0.688 -1.881 1.00 0.00 H new ATOM 198 N ASN A 16 7.140 -2.147 -5.893 1.00 0.00 N ATOM 199 CA ASN A 16 8.452 -2.445 -6.455 1.00 0.00 C ATOM 200 C ASN A 16 9.527 -1.565 -5.823 1.00 0.00 C ATOM 201 O ASN A 16 10.441 -1.100 -6.504 1.00 0.00 O ATOM 202 CB ASN A 16 8.439 -2.244 -7.971 1.00 0.00 C ATOM 203 CG ASN A 16 9.592 -2.948 -8.658 1.00 0.00 C ATOM 204 OD1 ASN A 16 9.644 -4.177 -8.706 1.00 0.00 O ATOM 205 ND2 ASN A 16 10.526 -2.170 -9.194 1.00 0.00 N ATOM 0 H ASN A 16 6.570 -1.521 -6.462 1.00 0.00 H new ATOM 0 HA ASN A 16 8.685 -3.487 -6.236 1.00 0.00 H new ATOM 0 HB2 ASN A 16 7.497 -2.615 -8.376 1.00 0.00 H new ATOM 0 HB3 ASN A 16 8.483 -1.178 -8.194 1.00 0.00 H new ATOM 0 HD21 ASN A 16 11.326 -2.587 -9.669 1.00 0.00 H new ATOM 0 HD22 ASN A 16 10.443 -1.155 -9.131 1.00 0.00 H new ATOM 212 N GLU A 17 9.409 -1.341 -4.518 1.00 0.00 N ATOM 213 CA GLU A 17 10.371 -0.517 -3.795 1.00 0.00 C ATOM 214 C GLU A 17 10.775 -1.178 -2.481 1.00 0.00 C ATOM 215 O GLU A 17 11.946 -1.168 -2.102 1.00 0.00 O ATOM 216 CB GLU A 17 9.784 0.869 -3.522 1.00 0.00 C ATOM 217 CG GLU A 17 9.039 1.460 -4.708 1.00 0.00 C ATOM 218 CD GLU A 17 9.071 2.976 -4.721 1.00 0.00 C ATOM 219 OE1 GLU A 17 10.039 3.545 -5.266 1.00 0.00 O ATOM 220 OE2 GLU A 17 8.126 3.592 -4.185 1.00 0.00 O ATOM 0 H GLU A 17 8.658 -1.718 -3.940 1.00 0.00 H new ATOM 0 HA GLU A 17 11.260 -0.412 -4.417 1.00 0.00 H new ATOM 0 HB2 GLU A 17 9.104 0.805 -2.672 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.589 1.545 -3.236 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.478 1.083 -5.632 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.003 1.122 -4.686 1.00 0.00 H new ATOM 227 N CYS A 18 9.796 -1.752 -1.789 1.00 0.00 N ATOM 228 CA CYS A 18 10.047 -2.417 -0.516 1.00 0.00 C ATOM 229 C CYS A 18 9.366 -3.782 -0.472 1.00 0.00 C ATOM 230 O CYS A 18 9.180 -4.362 0.598 1.00 0.00 O ATOM 231 CB CYS A 18 9.551 -1.550 0.643 1.00 0.00 C ATOM 232 SG CYS A 18 7.746 -1.311 0.674 1.00 0.00 S ATOM 0 H CYS A 18 8.821 -1.770 -2.089 1.00 0.00 H new ATOM 0 HA CYS A 18 11.123 -2.563 -0.417 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.862 -2.006 1.583 1.00 0.00 H new ATOM 0 HB3 CYS A 18 10.035 -0.575 0.586 1.00 0.00 H new ATOM 0 HG CYS A 18 7.342 -0.905 -0.493 1.00 0.00 H new ATOM 237 N LYS A 19 8.995 -4.290 -1.643 1.00 0.00 N ATOM 238 CA LYS A 19 8.336 -5.587 -1.740 1.00 0.00 C ATOM 239 C LYS A 19 7.208 -5.702 -0.720 1.00 0.00 C ATOM 240 O LYS A 19 7.170 -6.640 0.076 1.00 0.00 O ATOM 241 CB LYS A 19 9.349 -6.714 -1.525 1.00 0.00 C ATOM 242 CG LYS A 19 10.651 -6.514 -2.281 1.00 0.00 C ATOM 243 CD LYS A 19 10.418 -6.421 -3.779 1.00 0.00 C ATOM 244 CE LYS A 19 11.727 -6.476 -4.552 1.00 0.00 C ATOM 245 NZ LYS A 19 12.501 -5.211 -4.421 1.00 0.00 N ATOM 0 H LYS A 19 9.140 -3.823 -2.538 1.00 0.00 H new ATOM 0 HA LYS A 19 7.909 -5.676 -2.739 1.00 0.00 H new ATOM 0 HB2 LYS A 19 9.566 -6.798 -0.460 1.00 0.00 H new ATOM 0 HB3 LYS A 19 8.901 -7.658 -1.834 1.00 0.00 H new ATOM 0 HG2 LYS A 19 11.140 -5.605 -1.931 1.00 0.00 H new ATOM 0 HG3 LYS A 19 11.327 -7.342 -2.068 1.00 0.00 H new ATOM 0 HD2 LYS A 19 9.771 -7.238 -4.099 1.00 0.00 H new ATOM 0 HD3 LYS A 19 9.897 -5.492 -4.010 1.00 0.00 H new ATOM 0 HE2 LYS A 19 12.329 -7.309 -4.189 1.00 0.00 H new ATOM 0 HE3 LYS A 19 11.519 -6.668 -5.605 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 13.386 -5.288 -4.962 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 11.937 -4.419 -4.791 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 12.721 -5.041 -3.419 1.00 0.00 H new ATOM 259 N LYS A 20 6.289 -4.743 -0.751 1.00 0.00 N ATOM 260 CA LYS A 20 5.157 -4.737 0.168 1.00 0.00 C ATOM 261 C LYS A 20 3.836 -4.734 -0.595 1.00 0.00 C ATOM 262 O LYS A 20 3.753 -4.223 -1.712 1.00 0.00 O ATOM 263 CB LYS A 20 5.228 -3.517 1.090 1.00 0.00 C ATOM 264 CG LYS A 20 4.024 -3.374 2.004 1.00 0.00 C ATOM 265 CD LYS A 20 4.316 -2.445 3.170 1.00 0.00 C ATOM 266 CE LYS A 20 5.176 -3.126 4.224 1.00 0.00 C ATOM 267 NZ LYS A 20 5.812 -2.141 5.142 1.00 0.00 N ATOM 0 H LYS A 20 6.306 -3.959 -1.403 1.00 0.00 H new ATOM 0 HA LYS A 20 5.206 -5.644 0.771 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.130 -3.584 1.699 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.321 -2.617 0.482 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.178 -2.990 1.435 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.735 -4.354 2.382 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.824 -1.552 2.806 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.378 -2.118 3.620 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.563 -3.817 4.802 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.949 -3.718 3.735 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.389 -2.645 5.845 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.417 -1.497 4.594 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.074 -1.593 5.628 1.00 0.00 H new ATOM 281 N THR A 21 2.804 -5.307 0.016 1.00 0.00 N ATOM 282 CA THR A 21 1.487 -5.371 -0.605 1.00 0.00 C ATOM 283 C THR A 21 0.425 -4.746 0.292 1.00 0.00 C ATOM 284 O THR A 21 0.604 -4.647 1.506 1.00 0.00 O ATOM 285 CB THR A 21 1.085 -6.823 -0.923 1.00 0.00 C ATOM 286 OG1 THR A 21 1.335 -7.660 0.212 1.00 0.00 O ATOM 287 CG2 THR A 21 1.855 -7.348 -2.125 1.00 0.00 C ATOM 0 H THR A 21 2.855 -5.734 0.941 1.00 0.00 H new ATOM 0 HA THR A 21 1.549 -4.808 -1.536 1.00 0.00 H new ATOM 0 HB THR A 21 0.021 -6.838 -1.159 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.075 -8.581 0.003 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.554 -8.375 -2.330 1.00 0.00 H new ATOM 0 HG22 THR A 21 1.640 -6.727 -2.994 1.00 0.00 H new ATOM 0 HG23 THR A 21 2.924 -7.319 -1.913 1.00 0.00 H new ATOM 295 N PHE A 22 -0.681 -4.325 -0.313 1.00 0.00 N ATOM 296 CA PHE A 22 -1.773 -3.709 0.432 1.00 0.00 C ATOM 297 C PHE A 22 -3.118 -4.290 0.007 1.00 0.00 C ATOM 298 O PHE A 22 -3.436 -4.344 -1.182 1.00 0.00 O ATOM 299 CB PHE A 22 -1.770 -2.194 0.223 1.00 0.00 C ATOM 300 CG PHE A 22 -0.708 -1.481 1.011 1.00 0.00 C ATOM 301 CD1 PHE A 22 0.618 -1.529 0.613 1.00 0.00 C ATOM 302 CD2 PHE A 22 -1.036 -0.765 2.151 1.00 0.00 C ATOM 303 CE1 PHE A 22 1.598 -0.874 1.336 1.00 0.00 C ATOM 304 CE2 PHE A 22 -0.061 -0.108 2.878 1.00 0.00 C ATOM 305 CZ PHE A 22 1.257 -0.164 2.470 1.00 0.00 C ATOM 0 H PHE A 22 -0.845 -4.399 -1.317 1.00 0.00 H new ATOM 0 HA PHE A 22 -1.623 -3.923 1.490 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -1.628 -1.982 -0.837 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.746 -1.795 0.500 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.890 -2.085 -0.272 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.065 -0.720 2.475 1.00 0.00 H new ATOM 0 HE1 PHE A 22 2.628 -0.918 1.014 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.330 0.448 3.764 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.021 0.347 3.038 1.00 0.00 H new ATOM 315 N THR A 23 -3.904 -4.726 0.986 1.00 0.00 N ATOM 316 CA THR A 23 -5.214 -5.305 0.714 1.00 0.00 C ATOM 317 C THR A 23 -5.872 -4.637 -0.488 1.00 0.00 C ATOM 318 O THR A 23 -6.577 -5.285 -1.260 1.00 0.00 O ATOM 319 CB THR A 23 -6.148 -5.178 1.933 1.00 0.00 C ATOM 320 OG1 THR A 23 -5.540 -5.781 3.080 1.00 0.00 O ATOM 321 CG2 THR A 23 -7.490 -5.840 1.657 1.00 0.00 C ATOM 0 H THR A 23 -3.656 -4.689 1.975 1.00 0.00 H new ATOM 0 HA THR A 23 -5.054 -6.361 0.496 1.00 0.00 H new ATOM 0 HB THR A 23 -6.316 -4.119 2.126 1.00 0.00 H new ATOM 0 HG1 THR A 23 -6.139 -5.695 3.851 1.00 0.00 H new ATOM 0 HG21 THR A 23 -8.133 -5.738 2.531 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.963 -5.360 0.801 1.00 0.00 H new ATOM 0 HG23 THR A 23 -7.337 -6.897 1.441 1.00 0.00 H new ATOM 329 N GLN A 24 -5.635 -3.337 -0.640 1.00 0.00 N ATOM 330 CA GLN A 24 -6.206 -2.582 -1.749 1.00 0.00 C ATOM 331 C GLN A 24 -5.133 -1.765 -2.460 1.00 0.00 C ATOM 332 O GLN A 24 -3.976 -1.741 -2.039 1.00 0.00 O ATOM 333 CB GLN A 24 -7.317 -1.659 -1.246 1.00 0.00 C ATOM 334 CG GLN A 24 -8.506 -2.401 -0.658 1.00 0.00 C ATOM 335 CD GLN A 24 -8.359 -2.653 0.830 1.00 0.00 C ATOM 336 OE1 GLN A 24 -7.343 -2.305 1.432 1.00 0.00 O ATOM 337 NE2 GLN A 24 -9.375 -3.261 1.431 1.00 0.00 N ATOM 0 H GLN A 24 -5.052 -2.786 -0.010 1.00 0.00 H new ATOM 0 HA GLN A 24 -6.627 -3.292 -2.461 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.907 -0.990 -0.490 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -7.661 -1.035 -2.071 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -9.414 -1.825 -0.837 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.626 -3.354 -1.174 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -10.198 -3.532 0.893 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -9.333 -3.457 2.431 1.00 0.00 H new ATOM 346 N SER A 25 -5.523 -1.098 -3.541 1.00 0.00 N ATOM 347 CA SER A 25 -4.593 -0.283 -4.314 1.00 0.00 C ATOM 348 C SER A 25 -4.421 1.094 -3.680 1.00 0.00 C ATOM 349 O SER A 25 -3.302 1.528 -3.407 1.00 0.00 O ATOM 350 CB SER A 25 -5.087 -0.135 -5.755 1.00 0.00 C ATOM 351 OG SER A 25 -4.083 0.425 -6.583 1.00 0.00 O ATOM 0 H SER A 25 -6.477 -1.106 -3.902 1.00 0.00 H new ATOM 0 HA SER A 25 -3.626 -0.785 -4.319 1.00 0.00 H new ATOM 0 HB2 SER A 25 -5.381 -1.110 -6.144 1.00 0.00 H new ATOM 0 HB3 SER A 25 -5.974 0.498 -5.775 1.00 0.00 H new ATOM 0 HG SER A 25 -4.423 0.508 -7.499 1.00 0.00 H new ATOM 357 N SER A 26 -5.538 1.776 -3.448 1.00 0.00 N ATOM 358 CA SER A 26 -5.512 3.105 -2.849 1.00 0.00 C ATOM 359 C SER A 26 -4.523 3.159 -1.689 1.00 0.00 C ATOM 360 O SER A 26 -3.761 4.116 -1.552 1.00 0.00 O ATOM 361 CB SER A 26 -6.909 3.496 -2.363 1.00 0.00 C ATOM 362 OG SER A 26 -7.326 2.668 -1.291 1.00 0.00 O ATOM 0 H SER A 26 -6.472 1.430 -3.666 1.00 0.00 H new ATOM 0 HA SER A 26 -5.189 3.814 -3.611 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.908 4.538 -2.043 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.619 3.416 -3.186 1.00 0.00 H new ATOM 0 HG SER A 26 -8.221 2.939 -0.997 1.00 0.00 H new ATOM 368 N SER A 27 -4.542 2.124 -0.855 1.00 0.00 N ATOM 369 CA SER A 27 -3.651 2.054 0.297 1.00 0.00 C ATOM 370 C SER A 27 -2.192 1.995 -0.148 1.00 0.00 C ATOM 371 O SER A 27 -1.325 2.642 0.441 1.00 0.00 O ATOM 372 CB SER A 27 -3.984 0.830 1.153 1.00 0.00 C ATOM 373 OG SER A 27 -5.307 0.905 1.656 1.00 0.00 O ATOM 0 H SER A 27 -5.165 1.322 -0.956 1.00 0.00 H new ATOM 0 HA SER A 27 -3.796 2.955 0.893 1.00 0.00 H new ATOM 0 HB2 SER A 27 -3.868 -0.076 0.558 1.00 0.00 H new ATOM 0 HB3 SER A 27 -3.280 0.759 1.982 1.00 0.00 H new ATOM 0 HG SER A 27 -5.496 0.111 2.198 1.00 0.00 H new ATOM 379 N LEU A 28 -1.929 1.214 -1.190 1.00 0.00 N ATOM 380 CA LEU A 28 -0.576 1.069 -1.715 1.00 0.00 C ATOM 381 C LEU A 28 -0.017 2.418 -2.159 1.00 0.00 C ATOM 382 O LEU A 28 1.096 2.794 -1.788 1.00 0.00 O ATOM 383 CB LEU A 28 -0.566 0.089 -2.889 1.00 0.00 C ATOM 384 CG LEU A 28 0.671 0.130 -3.787 1.00 0.00 C ATOM 385 CD1 LEU A 28 1.907 -0.301 -3.012 1.00 0.00 C ATOM 386 CD2 LEU A 28 0.472 -0.753 -5.010 1.00 0.00 C ATOM 0 H LEU A 28 -2.635 0.672 -1.688 1.00 0.00 H new ATOM 0 HA LEU A 28 0.057 0.678 -0.918 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.670 -0.921 -2.494 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.444 0.282 -3.505 1.00 0.00 H new ATOM 0 HG LEU A 28 0.818 1.156 -4.125 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.778 -0.266 -3.667 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.060 0.372 -2.168 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.770 -1.318 -2.645 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.362 -0.711 -5.638 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.300 -1.781 -4.692 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.389 -0.400 -5.578 1.00 0.00 H new ATOM 398 N THR A 29 -0.797 3.143 -2.954 1.00 0.00 N ATOM 399 CA THR A 29 -0.381 4.450 -3.447 1.00 0.00 C ATOM 400 C THR A 29 0.059 5.355 -2.302 1.00 0.00 C ATOM 401 O THR A 29 1.211 5.787 -2.247 1.00 0.00 O ATOM 402 CB THR A 29 -1.514 5.143 -4.228 1.00 0.00 C ATOM 403 OG1 THR A 29 -1.889 4.346 -5.357 1.00 0.00 O ATOM 404 CG2 THR A 29 -1.083 6.524 -4.696 1.00 0.00 C ATOM 0 H THR A 29 -1.720 2.847 -3.270 1.00 0.00 H new ATOM 0 HA THR A 29 0.462 4.281 -4.117 1.00 0.00 H new ATOM 0 HB THR A 29 -2.370 5.254 -3.562 1.00 0.00 H new ATOM 0 HG1 THR A 29 -2.611 4.792 -5.847 1.00 0.00 H new ATOM 0 HG21 THR A 29 -1.899 6.993 -5.245 1.00 0.00 H new ATOM 0 HG22 THR A 29 -0.827 7.137 -3.832 1.00 0.00 H new ATOM 0 HG23 THR A 29 -0.214 6.433 -5.347 1.00 0.00 H new ATOM 412 N VAL A 30 -0.864 5.639 -1.389 1.00 0.00 N ATOM 413 CA VAL A 30 -0.570 6.492 -0.244 1.00 0.00 C ATOM 414 C VAL A 30 0.727 6.070 0.437 1.00 0.00 C ATOM 415 O VAL A 30 1.408 6.885 1.059 1.00 0.00 O ATOM 416 CB VAL A 30 -1.713 6.459 0.788 1.00 0.00 C ATOM 417 CG1 VAL A 30 -1.858 5.066 1.381 1.00 0.00 C ATOM 418 CG2 VAL A 30 -1.474 7.490 1.880 1.00 0.00 C ATOM 0 H VAL A 30 -1.822 5.291 -1.420 1.00 0.00 H new ATOM 0 HA VAL A 30 -0.463 7.508 -0.625 1.00 0.00 H new ATOM 0 HB VAL A 30 -2.644 6.710 0.280 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.670 5.063 2.108 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.079 4.353 0.586 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -0.929 4.782 1.875 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -2.291 7.453 2.600 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -0.534 7.272 2.386 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -1.426 8.485 1.437 1.00 0.00 H new ATOM 428 N HIS A 31 1.064 4.790 0.315 1.00 0.00 N ATOM 429 CA HIS A 31 2.281 4.258 0.918 1.00 0.00 C ATOM 430 C HIS A 31 3.487 4.506 0.016 1.00 0.00 C ATOM 431 O HIS A 31 4.564 4.864 0.490 1.00 0.00 O ATOM 432 CB HIS A 31 2.130 2.761 1.188 1.00 0.00 C ATOM 433 CG HIS A 31 3.422 2.007 1.119 1.00 0.00 C ATOM 434 ND1 HIS A 31 4.369 2.044 2.121 1.00 0.00 N ATOM 435 CD2 HIS A 31 3.921 1.191 0.161 1.00 0.00 C ATOM 436 CE1 HIS A 31 5.396 1.285 1.781 1.00 0.00 C ATOM 437 NE2 HIS A 31 5.149 0.756 0.596 1.00 0.00 N ATOM 0 H HIS A 31 0.511 4.102 -0.196 1.00 0.00 H new ATOM 0 HA HIS A 31 2.444 4.775 1.864 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.689 2.621 2.175 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.433 2.338 0.465 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.443 0.931 -0.772 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.286 1.124 2.372 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.769 0.127 0.087 1.00 0.00 H new ATOM 445 N GLN A 32 3.296 4.311 -1.285 1.00 0.00 N ATOM 446 CA GLN A 32 4.369 4.512 -2.252 1.00 0.00 C ATOM 447 C GLN A 32 4.870 5.952 -2.217 1.00 0.00 C ATOM 448 O GLN A 32 6.026 6.225 -2.543 1.00 0.00 O ATOM 449 CB GLN A 32 3.888 4.161 -3.660 1.00 0.00 C ATOM 450 CG GLN A 32 5.013 3.790 -4.613 1.00 0.00 C ATOM 451 CD GLN A 32 4.643 2.645 -5.535 1.00 0.00 C ATOM 452 OE1 GLN A 32 4.684 2.779 -6.758 1.00 0.00 O ATOM 453 NE2 GLN A 32 4.280 1.508 -4.952 1.00 0.00 N ATOM 0 H GLN A 32 2.410 4.014 -1.693 1.00 0.00 H new ATOM 0 HA GLN A 32 5.194 3.853 -1.983 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.186 3.329 -3.598 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.341 5.010 -4.070 1.00 0.00 H new ATOM 0 HG2 GLN A 32 5.280 4.661 -5.211 1.00 0.00 H new ATOM 0 HG3 GLN A 32 5.897 3.516 -4.037 1.00 0.00 H new ATOM 0 HE21 GLN A 32 4.260 1.440 -3.934 1.00 0.00 H new ATOM 0 HE22 GLN A 32 4.021 0.703 -5.522 1.00 0.00 H new ATOM 462 N ARG A 33 3.994 6.869 -1.822 1.00 0.00 N ATOM 463 CA ARG A 33 4.347 8.282 -1.747 1.00 0.00 C ATOM 464 C ARG A 33 5.533 8.497 -0.812 1.00 0.00 C ATOM 465 O ARG A 33 6.349 9.394 -1.025 1.00 0.00 O ATOM 466 CB ARG A 33 3.149 9.104 -1.267 1.00 0.00 C ATOM 467 CG ARG A 33 1.943 9.019 -2.188 1.00 0.00 C ATOM 468 CD ARG A 33 0.688 9.549 -1.513 1.00 0.00 C ATOM 469 NE ARG A 33 0.662 11.008 -1.474 1.00 0.00 N ATOM 470 CZ ARG A 33 -0.047 11.707 -0.594 1.00 0.00 C ATOM 471 NH1 ARG A 33 -0.784 11.083 0.315 1.00 0.00 N ATOM 472 NH2 ARG A 33 -0.020 13.033 -0.622 1.00 0.00 N ATOM 0 H ARG A 33 3.034 6.659 -1.549 1.00 0.00 H new ATOM 0 HA ARG A 33 4.630 8.614 -2.746 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.861 8.763 -0.273 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.450 10.147 -1.172 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.137 9.589 -3.097 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.786 7.983 -2.489 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.191 9.185 -2.045 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.630 9.158 -0.497 1.00 0.00 H new ATOM 0 HE ARG A 33 1.218 11.519 -2.160 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.808 10.064 0.340 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -1.327 11.622 0.989 1.00 0.00 H new ATOM 0 HH21 ARG A 33 0.545 13.517 -1.320 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -0.565 13.569 0.054 1.00 0.00 H new ATOM 486 N ILE A 34 5.622 7.668 0.223 1.00 0.00 N ATOM 487 CA ILE A 34 6.708 7.767 1.190 1.00 0.00 C ATOM 488 C ILE A 34 8.063 7.593 0.513 1.00 0.00 C ATOM 489 O ILE A 34 9.033 8.270 0.858 1.00 0.00 O ATOM 490 CB ILE A 34 6.566 6.716 2.306 1.00 0.00 C ATOM 491 CG1 ILE A 34 5.449 7.116 3.273 1.00 0.00 C ATOM 492 CG2 ILE A 34 7.883 6.551 3.049 1.00 0.00 C ATOM 493 CD1 ILE A 34 4.070 7.079 2.652 1.00 0.00 C ATOM 0 H ILE A 34 4.955 6.920 0.413 1.00 0.00 H new ATOM 0 HA ILE A 34 6.649 8.762 1.630 1.00 0.00 H new ATOM 0 HB ILE A 34 6.305 5.759 1.853 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.469 6.448 4.134 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.644 8.122 3.645 1.00 0.00 H new ATOM 0 HG21 ILE A 34 7.766 5.805 3.835 1.00 0.00 H new ATOM 0 HG22 ILE A 34 8.656 6.226 2.352 1.00 0.00 H new ATOM 0 HG23 ILE A 34 8.172 7.503 3.493 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.329 7.374 3.395 1.00 0.00 H new ATOM 0 HD12 ILE A 34 4.032 7.768 1.808 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.854 6.068 2.305 1.00 0.00 H new ATOM 505 N HIS A 35 8.124 6.683 -0.454 1.00 0.00 N ATOM 506 CA HIS A 35 9.361 6.422 -1.181 1.00 0.00 C ATOM 507 C HIS A 35 9.663 7.550 -2.162 1.00 0.00 C ATOM 508 O HIS A 35 10.824 7.849 -2.444 1.00 0.00 O ATOM 509 CB HIS A 35 9.265 5.092 -1.930 1.00 0.00 C ATOM 510 CG HIS A 35 8.703 3.978 -1.102 1.00 0.00 C ATOM 511 ND1 HIS A 35 9.179 3.657 0.152 1.00 0.00 N ATOM 512 CD2 HIS A 35 7.696 3.109 -1.354 1.00 0.00 C ATOM 513 CE1 HIS A 35 8.491 2.637 0.634 1.00 0.00 C ATOM 514 NE2 HIS A 35 7.584 2.286 -0.260 1.00 0.00 N ATOM 0 H HIS A 35 7.332 6.114 -0.752 1.00 0.00 H new ATOM 0 HA HIS A 35 10.174 6.366 -0.457 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.642 5.227 -2.814 1.00 0.00 H new ATOM 0 HB3 HIS A 35 10.258 4.809 -2.280 1.00 0.00 H new ATOM 0 HD2 HIS A 35 7.093 3.070 -2.249 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.644 2.170 1.596 1.00 0.00 H new ATOM 0 HE2 HIS A 35 6.910 1.527 -0.155 1.00 0.00 H new ATOM 522 N THR A 36 8.610 8.175 -2.681 1.00 0.00 N ATOM 523 CA THR A 36 8.762 9.269 -3.632 1.00 0.00 C ATOM 524 C THR A 36 9.348 10.505 -2.959 1.00 0.00 C ATOM 525 O THR A 36 10.367 11.038 -3.396 1.00 0.00 O ATOM 526 CB THR A 36 7.416 9.641 -4.281 1.00 0.00 C ATOM 527 OG1 THR A 36 6.575 10.295 -3.324 1.00 0.00 O ATOM 528 CG2 THR A 36 6.713 8.403 -4.818 1.00 0.00 C ATOM 0 H THR A 36 7.642 7.942 -2.458 1.00 0.00 H new ATOM 0 HA THR A 36 9.446 8.922 -4.406 1.00 0.00 H new ATOM 0 HB THR A 36 7.614 10.317 -5.113 1.00 0.00 H new ATOM 0 HG1 THR A 36 6.629 9.825 -2.466 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.765 8.691 -5.272 1.00 0.00 H new ATOM 0 HG22 THR A 36 7.343 7.923 -5.567 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.527 7.707 -4.000 1.00 0.00 H new