USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 352 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 21 ASN : amide:sc= -2.61 K(o=-5.5,f=-2.7) USER MOD Set 1.2: A 52 ASN : amide:sc= -2.9! C(o=-5.5!,f=-11!) USER MOD Set 2.1: A 23 ASN : amide:sc= -0.911 K(o=-22,f=-23!) USER MOD Set 2.2: A 26 GLN : amide:sc= -14! C(o=-22!,f=-13!) USER MOD Set 2.3: A 55 GLN : amide:sc= -7.15! C(o=-22!,f=-18!) USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.469 USER MOD Single : A 18 ASN : amide:sc= -0.71 K(o=-0.71,f=-0.14) USER MOD Single : A 28 LYS NZ :NH3+ 142:sc= -0.327 (180deg=-2.92!) USER MOD Single : A 33 SER OG : rot 150:sc= -0.574 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= -0.254 X(o=-0.25,f=-0.08) USER MOD Single : A 41 SER OG : rot -160:sc= -2.66! USER MOD Single : A 43 ASN : amide:sc= -0.0617 K(o=-0.062,f=-1.2!) USER MOD Single : A 49 LYS NZ :NH3+ -149:sc= -1 (180deg=-2.13!) USER MOD Single : A 50 LYS NZ :NH3+ -176:sc= 1.2 (180deg=1.17) USER MOD ----------------------------------------------------------------- ATOM 164 N TRP A 11 7.648 -2.545 2.876 1.00 0.00 N ATOM 165 CA TRP A 11 7.956 -2.168 1.523 1.00 0.00 C ATOM 166 C TRP A 11 6.777 -1.477 0.871 1.00 0.00 C ATOM 167 O TRP A 11 6.900 -0.383 0.327 1.00 0.00 O ATOM 168 CB TRP A 11 8.270 -3.430 0.729 1.00 0.00 C ATOM 169 CG TRP A 11 8.873 -3.037 -0.554 1.00 0.00 C ATOM 170 CD1 TRP A 11 10.118 -2.580 -0.667 1.00 0.00 C ATOM 171 CD2 TRP A 11 8.293 -3.042 -1.886 1.00 0.00 C ATOM 172 NE1 TRP A 11 10.366 -2.294 -1.997 1.00 0.00 N ATOM 173 CE2 TRP A 11 9.269 -2.575 -2.791 1.00 0.00 C ATOM 174 CE3 TRP A 11 7.031 -3.408 -2.394 1.00 0.00 C ATOM 175 CZ2 TRP A 11 9.010 -2.474 -4.157 1.00 0.00 C ATOM 176 CZ3 TRP A 11 6.765 -3.308 -3.768 1.00 0.00 C ATOM 177 CH2 TRP A 11 7.754 -2.845 -4.649 1.00 0.00 C ATOM 0 HA TRP A 11 8.805 -1.484 1.535 1.00 0.00 H new ATOM 0 HB2 TRP A 11 8.953 -4.069 1.288 1.00 0.00 H new ATOM 0 HB3 TRP A 11 7.361 -4.007 0.559 1.00 0.00 H new ATOM 0 HD1 TRP A 11 10.818 -2.454 0.145 1.00 0.00 H new ATOM 0 HE1 TRP A 11 11.248 -1.922 -2.349 1.00 0.00 H new ATOM 0 HE3 TRP A 11 6.265 -3.767 -1.723 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 9.773 -2.112 -4.830 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 5.794 -3.589 -4.149 1.00 0.00 H new ATOM 0 HH2 TRP A 11 7.546 -2.775 -5.706 1.00 0.00 H new ATOM 188 N ALA A 12 5.633 -2.130 0.927 1.00 0.00 N ATOM 189 CA ALA A 12 4.445 -1.573 0.334 1.00 0.00 C ATOM 190 C ALA A 12 3.956 -0.356 1.103 1.00 0.00 C ATOM 191 O ALA A 12 3.400 0.547 0.514 1.00 0.00 O ATOM 192 CB ALA A 12 3.338 -2.615 0.266 1.00 0.00 C ATOM 0 H ALA A 12 5.506 -3.038 1.374 1.00 0.00 H new ATOM 0 HA ALA A 12 4.704 -1.259 -0.677 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.450 -2.173 -0.185 1.00 0.00 H new ATOM 0 HB2 ALA A 12 3.670 -3.460 -0.338 1.00 0.00 H new ATOM 0 HB3 ALA A 12 3.100 -2.960 1.272 1.00 0.00 H new ATOM 198 N THR A 13 4.163 -0.329 2.420 1.00 0.00 N ATOM 199 CA THR A 13 3.675 0.791 3.221 1.00 0.00 C ATOM 200 C THR A 13 4.247 2.082 2.707 1.00 0.00 C ATOM 201 O THR A 13 3.509 3.040 2.508 1.00 0.00 O ATOM 202 CB THR A 13 4.037 0.608 4.707 1.00 0.00 C ATOM 203 OG1 THR A 13 3.361 -0.529 5.217 1.00 0.00 O ATOM 204 CG2 THR A 13 3.626 1.847 5.524 1.00 0.00 C ATOM 0 H THR A 13 4.654 -1.053 2.944 1.00 0.00 H new ATOM 0 HA THR A 13 2.589 0.821 3.136 1.00 0.00 H new ATOM 0 HB THR A 13 5.116 0.474 4.789 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.591 -0.649 6.162 1.00 0.00 H new ATOM 0 HG21 THR A 13 3.891 1.697 6.571 1.00 0.00 H new ATOM 0 HG22 THR A 13 4.146 2.725 5.140 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.550 1.998 5.440 1.00 0.00 H new ATOM 212 N TRP A 14 5.545 2.088 2.462 1.00 0.00 N ATOM 213 CA TRP A 14 6.189 3.270 1.939 1.00 0.00 C ATOM 214 C TRP A 14 5.750 3.513 0.477 1.00 0.00 C ATOM 215 O TRP A 14 5.554 4.660 0.080 1.00 0.00 O ATOM 216 CB TRP A 14 7.710 3.151 2.158 1.00 0.00 C ATOM 217 CG TRP A 14 8.362 2.257 1.160 1.00 0.00 C ATOM 218 CD1 TRP A 14 8.941 1.072 1.452 1.00 0.00 C ATOM 219 CD2 TRP A 14 8.542 2.460 -0.262 1.00 0.00 C ATOM 220 NE1 TRP A 14 9.419 0.512 0.287 1.00 0.00 N ATOM 221 CE2 TRP A 14 9.196 1.330 -0.794 1.00 0.00 C ATOM 222 CE3 TRP A 14 8.184 3.497 -1.137 1.00 0.00 C ATOM 223 CZ2 TRP A 14 9.478 1.232 -2.142 1.00 0.00 C ATOM 224 CZ3 TRP A 14 8.469 3.400 -2.495 1.00 0.00 C ATOM 225 CH2 TRP A 14 9.109 2.269 -2.994 1.00 0.00 C ATOM 0 H TRP A 14 6.166 1.293 2.616 1.00 0.00 H new ATOM 0 HA TRP A 14 5.877 4.166 2.475 1.00 0.00 H new ATOM 0 HB2 TRP A 14 8.160 4.142 2.102 1.00 0.00 H new ATOM 0 HB3 TRP A 14 7.901 2.770 3.161 1.00 0.00 H new ATOM 0 HD1 TRP A 14 9.017 0.635 2.437 1.00 0.00 H new ATOM 0 HE1 TRP A 14 9.881 -0.396 0.234 1.00 0.00 H new ATOM 0 HE3 TRP A 14 7.685 4.375 -0.754 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 9.980 0.359 -2.532 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 8.194 4.203 -3.163 1.00 0.00 H new ATOM 0 HH2 TRP A 14 9.321 2.196 -4.050 1.00 0.00 H new ATOM 236 N GLU A 15 5.558 2.427 -0.305 1.00 0.00 N ATOM 237 CA GLU A 15 5.108 2.535 -1.704 1.00 0.00 C ATOM 238 C GLU A 15 3.758 3.246 -1.807 1.00 0.00 C ATOM 239 O GLU A 15 3.575 4.166 -2.607 1.00 0.00 O ATOM 240 CB GLU A 15 4.903 1.120 -2.248 1.00 0.00 C ATOM 241 CG GLU A 15 6.225 0.425 -2.532 1.00 0.00 C ATOM 242 CD GLU A 15 6.754 0.791 -3.930 1.00 0.00 C ATOM 243 OE1 GLU A 15 6.319 1.792 -4.487 1.00 0.00 O ATOM 244 OE2 GLU A 15 7.600 0.073 -4.421 1.00 0.00 O ATOM 0 H GLU A 15 5.708 1.469 0.012 1.00 0.00 H new ATOM 0 HA GLU A 15 5.858 3.098 -2.259 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.332 0.534 -1.528 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.312 1.165 -3.163 1.00 0.00 H new ATOM 0 HG2 GLU A 15 6.958 0.708 -1.777 1.00 0.00 H new ATOM 0 HG3 GLU A 15 6.095 -0.655 -2.460 1.00 0.00 H new ATOM 251 N ILE A 16 2.835 2.800 -0.979 1.00 0.00 N ATOM 252 CA ILE A 16 1.479 3.349 -0.909 1.00 0.00 C ATOM 253 C ILE A 16 1.577 4.795 -0.477 1.00 0.00 C ATOM 254 O ILE A 16 1.031 5.704 -1.090 1.00 0.00 O ATOM 255 CB ILE A 16 0.740 2.533 0.160 1.00 0.00 C ATOM 256 CG1 ILE A 16 0.945 1.024 -0.124 1.00 0.00 C ATOM 257 CG2 ILE A 16 -0.749 2.904 0.244 1.00 0.00 C ATOM 258 CD1 ILE A 16 -0.334 0.355 -0.579 1.00 0.00 C ATOM 0 H ILE A 16 2.999 2.036 -0.323 1.00 0.00 H new ATOM 0 HA ILE A 16 0.958 3.298 -1.865 1.00 0.00 H new ATOM 0 HB ILE A 16 1.160 2.771 1.137 1.00 0.00 H new ATOM 0 HG12 ILE A 16 1.711 0.900 -0.889 1.00 0.00 H new ATOM 0 HG13 ILE A 16 1.311 0.532 0.777 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -1.231 2.301 1.014 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.847 3.960 0.495 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.226 2.714 -0.717 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -0.145 -0.702 -0.767 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -1.093 0.455 0.197 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -0.687 0.829 -1.495 1.00 0.00 H new ATOM 270 N PHE A 17 2.312 4.962 0.592 1.00 0.00 N ATOM 271 CA PHE A 17 2.563 6.275 1.185 1.00 0.00 C ATOM 272 C PHE A 17 3.314 7.213 0.234 1.00 0.00 C ATOM 273 O PHE A 17 3.319 8.429 0.440 1.00 0.00 O ATOM 274 CB PHE A 17 3.396 6.095 2.454 1.00 0.00 C ATOM 275 CG PHE A 17 2.529 6.160 3.691 1.00 0.00 C ATOM 276 CD1 PHE A 17 1.552 7.162 3.838 1.00 0.00 C ATOM 277 CD2 PHE A 17 2.708 5.211 4.702 1.00 0.00 C ATOM 278 CE1 PHE A 17 0.763 7.203 4.993 1.00 0.00 C ATOM 279 CE2 PHE A 17 1.918 5.251 5.850 1.00 0.00 C ATOM 280 CZ PHE A 17 0.943 6.245 5.999 1.00 0.00 C ATOM 0 H PHE A 17 2.762 4.193 1.088 1.00 0.00 H new ATOM 0 HA PHE A 17 1.596 6.727 1.404 1.00 0.00 H new ATOM 0 HB2 PHE A 17 3.914 5.136 2.419 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.162 6.869 2.502 1.00 0.00 H new ATOM 0 HD1 PHE A 17 1.411 7.898 3.061 1.00 0.00 H new ATOM 0 HD2 PHE A 17 3.461 4.444 4.593 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.015 7.973 5.109 1.00 0.00 H new ATOM 0 HE2 PHE A 17 2.058 4.513 6.626 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.331 6.273 6.888 1.00 0.00 H new ATOM 290 N ASN A 18 3.951 6.652 -0.794 1.00 0.00 N ATOM 291 CA ASN A 18 4.709 7.458 -1.754 1.00 0.00 C ATOM 292 C ASN A 18 3.772 8.059 -2.798 1.00 0.00 C ATOM 293 O ASN A 18 4.206 8.472 -3.878 1.00 0.00 O ATOM 294 CB ASN A 18 5.794 6.595 -2.428 1.00 0.00 C ATOM 295 CG ASN A 18 7.123 6.738 -1.688 1.00 0.00 C ATOM 296 OD1 ASN A 18 8.182 6.763 -2.314 1.00 0.00 O ATOM 297 ND2 ASN A 18 7.135 6.831 -0.385 1.00 0.00 N ATOM 0 H ASN A 18 3.958 5.650 -0.984 1.00 0.00 H new ATOM 0 HA ASN A 18 5.197 8.275 -1.222 1.00 0.00 H new ATOM 0 HB2 ASN A 18 5.485 5.550 -2.434 1.00 0.00 H new ATOM 0 HB3 ASN A 18 5.915 6.898 -3.468 1.00 0.00 H new ATOM 0 HD21 ASN A 18 8.021 6.924 0.112 1.00 0.00 H new ATOM 0 HD22 ASN A 18 6.258 6.811 0.136 1.00 0.00 H new ATOM 304 N LEU A 19 2.486 8.114 -2.457 1.00 0.00 N ATOM 305 CA LEU A 19 1.488 8.665 -3.348 1.00 0.00 C ATOM 306 C LEU A 19 1.237 10.116 -3.009 1.00 0.00 C ATOM 307 O LEU A 19 1.043 10.457 -1.840 1.00 0.00 O ATOM 308 CB LEU A 19 0.200 7.867 -3.239 1.00 0.00 C ATOM 309 CG LEU A 19 0.391 6.496 -3.897 1.00 0.00 C ATOM 310 CD1 LEU A 19 -0.949 5.794 -4.044 1.00 0.00 C ATOM 311 CD2 LEU A 19 1.026 6.657 -5.270 1.00 0.00 C ATOM 0 H LEU A 19 2.118 7.781 -1.566 1.00 0.00 H new ATOM 0 HA LEU A 19 1.853 8.604 -4.373 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.077 7.744 -2.192 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.615 8.404 -3.723 1.00 0.00 H new ATOM 0 HG LEU A 19 1.046 5.897 -3.263 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.801 4.821 -4.513 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.398 5.658 -3.060 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -1.610 6.399 -4.665 1.00 0.00 H new ATOM 0 HD21 LEU A 19 1.157 5.676 -5.728 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.380 7.268 -5.900 1.00 0.00 H new ATOM 0 HD23 LEU A 19 1.997 7.142 -5.167 1.00 0.00 H new ATOM 323 N PRO A 20 1.277 10.988 -3.989 1.00 0.00 N ATOM 324 CA PRO A 20 1.098 12.428 -3.747 1.00 0.00 C ATOM 325 C PRO A 20 -0.331 12.878 -3.407 1.00 0.00 C ATOM 326 O PRO A 20 -0.540 14.082 -3.230 1.00 0.00 O ATOM 327 CB PRO A 20 1.578 13.115 -5.038 1.00 0.00 C ATOM 328 CG PRO A 20 2.010 12.035 -5.978 1.00 0.00 C ATOM 329 CD PRO A 20 1.507 10.710 -5.420 1.00 0.00 C ATOM 0 HA PRO A 20 1.664 12.701 -2.856 1.00 0.00 H new ATOM 0 HB2 PRO A 20 0.778 13.711 -5.478 1.00 0.00 H new ATOM 0 HB3 PRO A 20 2.403 13.795 -4.828 1.00 0.00 H new ATOM 0 HG2 PRO A 20 1.604 12.210 -6.974 1.00 0.00 H new ATOM 0 HG3 PRO A 20 3.096 12.023 -6.074 1.00 0.00 H new ATOM 0 HD2 PRO A 20 0.591 10.390 -5.916 1.00 0.00 H new ATOM 0 HD3 PRO A 20 2.239 9.915 -5.559 1.00 0.00 H new ATOM 337 N ASN A 21 -1.325 11.968 -3.340 1.00 0.00 N ATOM 338 CA ASN A 21 -2.688 12.418 -3.052 1.00 0.00 C ATOM 339 C ASN A 21 -3.323 11.655 -1.893 1.00 0.00 C ATOM 340 O ASN A 21 -4.421 12.005 -1.466 1.00 0.00 O ATOM 341 CB ASN A 21 -3.553 12.268 -4.309 1.00 0.00 C ATOM 342 CG ASN A 21 -2.897 12.967 -5.500 1.00 0.00 C ATOM 343 OD1 ASN A 21 -2.469 14.116 -5.393 1.00 0.00 O ATOM 344 ND2 ASN A 21 -2.796 12.337 -6.637 1.00 0.00 N ATOM 0 H ASN A 21 -1.213 10.963 -3.476 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.631 13.465 -2.755 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -3.696 11.211 -4.534 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.541 12.693 -4.130 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -2.362 12.796 -7.438 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.151 11.385 -6.726 1.00 0.00 H new ATOM 351 N LEU A 22 -2.642 10.629 -1.375 1.00 0.00 N ATOM 352 CA LEU A 22 -3.187 9.856 -0.267 1.00 0.00 C ATOM 353 C LEU A 22 -3.172 10.615 1.043 1.00 0.00 C ATOM 354 O LEU A 22 -2.430 11.581 1.230 1.00 0.00 O ATOM 355 CB LEU A 22 -2.366 8.600 -0.024 1.00 0.00 C ATOM 356 CG LEU A 22 -2.489 7.602 -1.170 1.00 0.00 C ATOM 357 CD1 LEU A 22 -1.742 6.325 -0.777 1.00 0.00 C ATOM 358 CD2 LEU A 22 -3.956 7.259 -1.406 1.00 0.00 C ATOM 0 H LEU A 22 -1.726 10.321 -1.702 1.00 0.00 H new ATOM 0 HA LEU A 22 -4.212 9.628 -0.560 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -1.319 8.872 0.108 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -2.692 8.128 0.903 1.00 0.00 H new ATOM 0 HG LEU A 22 -2.070 8.033 -2.079 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.817 5.596 -1.584 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -0.693 6.558 -0.596 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -2.183 5.910 0.129 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -4.035 6.546 -2.226 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -4.377 6.820 -0.501 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -4.505 8.166 -1.659 1.00 0.00 H new ATOM 370 N ASN A 23 -3.965 10.087 1.965 1.00 0.00 N ATOM 371 CA ASN A 23 -4.049 10.593 3.317 1.00 0.00 C ATOM 372 C ASN A 23 -3.804 9.410 4.251 1.00 0.00 C ATOM 373 O ASN A 23 -3.967 8.254 3.844 1.00 0.00 O ATOM 374 CB ASN A 23 -5.423 11.227 3.570 1.00 0.00 C ATOM 375 CG ASN A 23 -6.530 10.283 3.116 1.00 0.00 C ATOM 376 OD1 ASN A 23 -6.674 9.199 3.665 1.00 0.00 O ATOM 377 ND2 ASN A 23 -7.314 10.628 2.135 1.00 0.00 N ATOM 0 H ASN A 23 -4.572 9.287 1.788 1.00 0.00 H new ATOM 0 HA ASN A 23 -3.307 11.372 3.491 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -5.538 11.451 4.630 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -5.499 12.173 3.034 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -8.050 9.994 1.823 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -7.192 11.532 1.679 1.00 0.00 H new ATOM 384 N GLY A 24 -3.393 9.692 5.480 1.00 0.00 N ATOM 385 CA GLY A 24 -3.104 8.641 6.455 1.00 0.00 C ATOM 386 C GLY A 24 -4.215 7.591 6.529 1.00 0.00 C ATOM 387 O GLY A 24 -3.955 6.445 6.882 1.00 0.00 O ATOM 0 H GLY A 24 -3.251 10.640 5.829 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.165 8.154 6.192 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -2.966 9.090 7.439 1.00 0.00 H new ATOM 391 N VAL A 25 -5.449 7.985 6.197 1.00 0.00 N ATOM 392 CA VAL A 25 -6.579 7.056 6.244 1.00 0.00 C ATOM 393 C VAL A 25 -6.532 6.059 5.083 1.00 0.00 C ATOM 394 O VAL A 25 -6.662 4.852 5.296 1.00 0.00 O ATOM 395 CB VAL A 25 -7.903 7.834 6.212 1.00 0.00 C ATOM 396 CG1 VAL A 25 -9.081 6.854 6.294 1.00 0.00 C ATOM 397 CG2 VAL A 25 -7.954 8.797 7.405 1.00 0.00 C ATOM 0 H VAL A 25 -5.688 8.930 5.896 1.00 0.00 H new ATOM 0 HA VAL A 25 -6.511 6.493 7.175 1.00 0.00 H new ATOM 0 HB VAL A 25 -7.970 8.399 5.282 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -10.019 7.409 6.271 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.044 6.169 5.447 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -9.018 6.286 7.222 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -8.893 9.351 7.386 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -7.887 8.230 8.333 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.119 9.495 7.345 1.00 0.00 H new ATOM 407 N GLN A 26 -6.356 6.570 3.859 1.00 0.00 N ATOM 408 CA GLN A 26 -6.312 5.721 2.678 1.00 0.00 C ATOM 409 C GLN A 26 -5.082 4.843 2.673 1.00 0.00 C ATOM 410 O GLN A 26 -5.177 3.648 2.395 1.00 0.00 O ATOM 411 CB GLN A 26 -6.352 6.592 1.429 1.00 0.00 C ATOM 412 CG GLN A 26 -7.733 7.246 1.339 1.00 0.00 C ATOM 413 CD GLN A 26 -7.874 8.071 0.063 1.00 0.00 C ATOM 414 OE1 GLN A 26 -8.840 8.819 -0.086 1.00 0.00 O ATOM 415 NE2 GLN A 26 -6.983 7.970 -0.880 1.00 0.00 N ATOM 0 H GLN A 26 -6.243 7.565 3.668 1.00 0.00 H new ATOM 0 HA GLN A 26 -7.181 5.063 2.691 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.574 7.354 1.473 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -6.159 5.990 0.541 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -8.504 6.476 1.364 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -7.892 7.885 2.207 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -6.181 7.351 -0.760 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -7.086 8.510 -1.739 1.00 0.00 H new ATOM 424 N VAL A 27 -3.936 5.427 2.998 1.00 0.00 N ATOM 425 CA VAL A 27 -2.708 4.655 3.029 1.00 0.00 C ATOM 426 C VAL A 27 -2.846 3.533 4.043 1.00 0.00 C ATOM 427 O VAL A 27 -2.617 2.377 3.721 1.00 0.00 O ATOM 428 CB VAL A 27 -1.524 5.547 3.409 1.00 0.00 C ATOM 429 CG1 VAL A 27 -0.240 4.710 3.352 1.00 0.00 C ATOM 430 CG2 VAL A 27 -1.429 6.722 2.426 1.00 0.00 C ATOM 0 H VAL A 27 -3.834 6.413 3.239 1.00 0.00 H new ATOM 0 HA VAL A 27 -2.527 4.238 2.038 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.660 5.942 4.416 1.00 0.00 H new ATOM 0 HG11 VAL A 27 0.613 5.333 3.621 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.317 3.878 4.052 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -0.103 4.323 2.342 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -0.585 7.356 2.698 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -1.285 6.340 1.415 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -2.349 7.305 2.466 1.00 0.00 H new ATOM 440 N LYS A 28 -3.268 3.902 5.249 1.00 0.00 N ATOM 441 CA LYS A 28 -3.478 2.954 6.343 1.00 0.00 C ATOM 442 C LYS A 28 -4.421 1.854 5.898 1.00 0.00 C ATOM 443 O LYS A 28 -4.261 0.705 6.286 1.00 0.00 O ATOM 444 CB LYS A 28 -4.067 3.669 7.569 1.00 0.00 C ATOM 445 CG LYS A 28 -4.258 2.671 8.727 1.00 0.00 C ATOM 446 CD LYS A 28 -5.753 2.532 9.060 1.00 0.00 C ATOM 447 CE LYS A 28 -6.003 1.215 9.809 1.00 0.00 C ATOM 448 NZ LYS A 28 -6.720 0.260 8.916 1.00 0.00 N ATOM 0 H LYS A 28 -3.475 4.869 5.498 1.00 0.00 H new ATOM 0 HA LYS A 28 -2.515 2.521 6.615 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -3.405 4.477 7.881 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -5.023 4.123 7.309 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -3.846 1.700 8.453 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -3.711 3.012 9.606 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -6.078 3.375 9.670 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -6.342 2.556 8.143 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -5.056 0.784 10.133 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -6.592 1.402 10.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -6.359 -0.702 9.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -7.738 0.287 9.125 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -6.563 0.528 7.924 1.00 0.00 H new ATOM 462 N ALA A 29 -5.389 2.216 5.066 1.00 0.00 N ATOM 463 CA ALA A 29 -6.337 1.250 4.553 1.00 0.00 C ATOM 464 C ALA A 29 -5.594 0.215 3.728 1.00 0.00 C ATOM 465 O ALA A 29 -5.826 -0.986 3.862 1.00 0.00 O ATOM 466 CB ALA A 29 -7.369 1.953 3.681 1.00 0.00 C ATOM 0 H ALA A 29 -5.534 3.170 4.736 1.00 0.00 H new ATOM 0 HA ALA A 29 -6.846 0.762 5.384 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -8.080 1.221 3.297 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -7.899 2.698 4.274 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -6.867 2.443 2.847 1.00 0.00 H new ATOM 472 N PHE A 30 -4.677 0.693 2.888 1.00 0.00 N ATOM 473 CA PHE A 30 -3.891 -0.181 2.079 1.00 0.00 C ATOM 474 C PHE A 30 -2.855 -0.867 2.953 1.00 0.00 C ATOM 475 O PHE A 30 -2.594 -2.059 2.791 1.00 0.00 O ATOM 476 CB PHE A 30 -3.268 0.599 0.942 1.00 0.00 C ATOM 477 CG PHE A 30 -4.363 1.286 0.157 1.00 0.00 C ATOM 478 CD1 PHE A 30 -5.418 0.527 -0.367 1.00 0.00 C ATOM 479 CD2 PHE A 30 -4.338 2.672 -0.035 1.00 0.00 C ATOM 480 CE1 PHE A 30 -6.437 1.153 -1.074 1.00 0.00 C ATOM 481 CE2 PHE A 30 -5.358 3.291 -0.740 1.00 0.00 C ATOM 482 CZ PHE A 30 -6.409 2.532 -1.259 1.00 0.00 C ATOM 0 H PHE A 30 -4.474 1.685 2.764 1.00 0.00 H new ATOM 0 HA PHE A 30 -4.513 -0.956 1.631 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -2.565 1.336 1.332 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -2.702 -0.069 0.293 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -5.439 -0.543 -0.221 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -3.525 3.259 0.366 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -7.250 0.570 -1.480 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -5.340 4.361 -0.888 1.00 0.00 H new ATOM 0 HZ PHE A 30 -7.204 3.017 -1.806 1.00 0.00 H new ATOM 492 N ILE A 31 -2.310 -0.116 3.929 1.00 0.00 N ATOM 493 CA ILE A 31 -1.356 -0.693 4.866 1.00 0.00 C ATOM 494 C ILE A 31 -2.085 -1.819 5.605 1.00 0.00 C ATOM 495 O ILE A 31 -1.494 -2.839 5.953 1.00 0.00 O ATOM 496 CB ILE A 31 -0.816 0.322 5.917 1.00 0.00 C ATOM 497 CG1 ILE A 31 -0.299 1.659 5.311 1.00 0.00 C ATOM 498 CG2 ILE A 31 0.349 -0.329 6.672 1.00 0.00 C ATOM 499 CD1 ILE A 31 0.265 1.493 3.901 1.00 0.00 C ATOM 0 H ILE A 31 -2.515 0.872 4.080 1.00 0.00 H new ATOM 0 HA ILE A 31 -0.491 -1.038 4.299 1.00 0.00 H new ATOM 0 HB ILE A 31 -1.659 0.567 6.563 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -1.115 2.381 5.288 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.474 2.072 5.960 1.00 0.00 H new ATOM 0 HG21 ILE A 31 0.739 0.370 7.412 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -0.001 -1.231 7.174 1.00 0.00 H new ATOM 0 HG23 ILE A 31 1.139 -0.589 5.968 1.00 0.00 H new ATOM 0 HD11 ILE A 31 0.610 2.459 3.531 1.00 0.00 H new ATOM 0 HD12 ILE A 31 1.101 0.794 3.923 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -0.513 1.108 3.241 1.00 0.00 H new ATOM 511 N ASP A 32 -3.394 -1.610 5.830 1.00 0.00 N ATOM 512 CA ASP A 32 -4.222 -2.602 6.510 1.00 0.00 C ATOM 513 C ASP A 32 -4.362 -3.842 5.633 1.00 0.00 C ATOM 514 O ASP A 32 -4.240 -4.971 6.110 1.00 0.00 O ATOM 515 CB ASP A 32 -5.611 -2.017 6.809 1.00 0.00 C ATOM 516 CG ASP A 32 -6.368 -2.929 7.772 1.00 0.00 C ATOM 517 OD1 ASP A 32 -7.023 -3.846 7.301 1.00 0.00 O ATOM 518 OD2 ASP A 32 -6.276 -2.702 8.968 1.00 0.00 O ATOM 0 H ASP A 32 -3.892 -0.765 5.550 1.00 0.00 H new ATOM 0 HA ASP A 32 -3.745 -2.877 7.451 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -5.510 -1.022 7.242 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -6.174 -1.906 5.883 1.00 0.00 H new ATOM 523 N SER A 33 -4.598 -3.607 4.339 1.00 0.00 N ATOM 524 CA SER A 33 -4.738 -4.691 3.372 1.00 0.00 C ATOM 525 C SER A 33 -3.438 -5.488 3.291 1.00 0.00 C ATOM 526 O SER A 33 -3.451 -6.698 3.053 1.00 0.00 O ATOM 527 CB SER A 33 -5.095 -4.125 1.999 1.00 0.00 C ATOM 528 OG SER A 33 -5.610 -5.169 1.184 1.00 0.00 O ATOM 0 H SER A 33 -4.696 -2.673 3.940 1.00 0.00 H new ATOM 0 HA SER A 33 -5.539 -5.355 3.697 1.00 0.00 H new ATOM 0 HB2 SER A 33 -5.833 -3.329 2.101 1.00 0.00 H new ATOM 0 HB3 SER A 33 -4.213 -3.685 1.533 1.00 0.00 H new ATOM 0 HG SER A 33 -6.254 -4.798 0.545 1.00 0.00 H new ATOM 534 N LEU A 34 -2.319 -4.791 3.509 1.00 0.00 N ATOM 535 CA LEU A 34 -0.997 -5.421 3.484 1.00 0.00 C ATOM 536 C LEU A 34 -0.956 -6.550 4.514 1.00 0.00 C ATOM 537 O LEU A 34 -0.405 -7.623 4.264 1.00 0.00 O ATOM 538 CB LEU A 34 0.086 -4.378 3.873 1.00 0.00 C ATOM 539 CG LEU A 34 1.079 -4.101 2.741 1.00 0.00 C ATOM 540 CD1 LEU A 34 1.525 -5.406 2.082 1.00 0.00 C ATOM 541 CD2 LEU A 34 0.397 -3.170 1.735 1.00 0.00 C ATOM 0 H LEU A 34 -2.303 -3.790 3.705 1.00 0.00 H new ATOM 0 HA LEU A 34 -0.807 -5.807 2.483 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.401 -3.446 4.159 1.00 0.00 H new ATOM 0 HB3 LEU A 34 0.630 -4.735 4.748 1.00 0.00 H new ATOM 0 HG LEU A 34 1.977 -3.623 3.132 1.00 0.00 H new ATOM 0 HD11 LEU A 34 2.230 -5.186 1.280 1.00 0.00 H new ATOM 0 HD12 LEU A 34 2.006 -6.043 2.824 1.00 0.00 H new ATOM 0 HD13 LEU A 34 0.657 -5.921 1.670 1.00 0.00 H new ATOM 0 HD21 LEU A 34 1.083 -2.955 0.915 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -0.498 -3.652 1.342 1.00 0.00 H new ATOM 0 HD23 LEU A 34 0.120 -2.239 2.230 1.00 0.00 H new ATOM 553 N ARG A 35 -1.549 -6.271 5.673 1.00 0.00 N ATOM 554 CA ARG A 35 -1.603 -7.235 6.777 1.00 0.00 C ATOM 555 C ARG A 35 -2.462 -8.432 6.391 1.00 0.00 C ATOM 556 O ARG A 35 -2.119 -9.581 6.675 1.00 0.00 O ATOM 557 CB ARG A 35 -2.215 -6.585 8.035 1.00 0.00 C ATOM 558 CG ARG A 35 -1.649 -5.172 8.276 1.00 0.00 C ATOM 559 CD ARG A 35 -0.119 -5.172 8.192 1.00 0.00 C ATOM 560 NE ARG A 35 0.433 -6.281 8.968 1.00 0.00 N ATOM 561 CZ ARG A 35 1.346 -6.079 9.912 1.00 0.00 C ATOM 562 NH1 ARG A 35 2.577 -5.807 9.582 1.00 0.00 N ATOM 563 NH2 ARG A 35 1.009 -6.153 11.167 1.00 0.00 N ATOM 0 H ARG A 35 -2.002 -5.380 5.875 1.00 0.00 H new ATOM 0 HA ARG A 35 -0.583 -7.558 6.987 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -3.298 -6.530 7.926 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -2.013 -7.212 8.904 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -2.057 -4.482 7.538 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -1.963 -4.813 9.256 1.00 0.00 H new ATOM 0 HD2 ARG A 35 0.195 -5.256 7.151 1.00 0.00 H new ATOM 0 HD3 ARG A 35 0.272 -4.227 8.567 1.00 0.00 H new ATOM 0 HE ARG A 35 0.110 -7.230 8.781 1.00 0.00 H new ATOM 0 HH11 ARG A 35 2.840 -5.749 8.598 1.00 0.00 H new ATOM 0 HH12 ARG A 35 3.277 -5.652 10.307 1.00 0.00 H new ATOM 0 HH21 ARG A 35 0.045 -6.366 11.425 1.00 0.00 H new ATOM 0 HH22 ARG A 35 1.709 -5.998 11.893 1.00 0.00 H new ATOM 577 N ASP A 36 -3.584 -8.131 5.747 1.00 0.00 N ATOM 578 CA ASP A 36 -4.535 -9.148 5.309 1.00 0.00 C ATOM 579 C ASP A 36 -3.905 -10.071 4.278 1.00 0.00 C ATOM 580 O ASP A 36 -4.161 -11.277 4.260 1.00 0.00 O ATOM 581 CB ASP A 36 -5.775 -8.465 4.723 1.00 0.00 C ATOM 582 CG ASP A 36 -6.488 -7.646 5.803 1.00 0.00 C ATOM 583 OD1 ASP A 36 -6.915 -8.235 6.784 1.00 0.00 O ATOM 584 OD2 ASP A 36 -6.595 -6.442 5.637 1.00 0.00 O ATOM 0 H ASP A 36 -3.860 -7.177 5.514 1.00 0.00 H new ATOM 0 HA ASP A 36 -4.825 -9.753 6.168 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -5.485 -7.816 3.896 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -6.454 -9.215 4.317 1.00 0.00 H new ATOM 589 N ASP A 37 -3.067 -9.485 3.438 1.00 0.00 N ATOM 590 CA ASP A 37 -2.365 -10.225 2.401 1.00 0.00 C ATOM 591 C ASP A 37 -1.236 -9.373 1.840 1.00 0.00 C ATOM 592 O ASP A 37 -1.466 -8.457 1.045 1.00 0.00 O ATOM 593 CB ASP A 37 -3.323 -10.646 1.276 1.00 0.00 C ATOM 594 CG ASP A 37 -2.722 -11.792 0.448 1.00 0.00 C ATOM 595 OD1 ASP A 37 -1.516 -11.794 0.236 1.00 0.00 O ATOM 596 OD2 ASP A 37 -3.482 -12.648 0.026 1.00 0.00 O ATOM 0 H ASP A 37 -2.855 -8.487 3.455 1.00 0.00 H new ATOM 0 HA ASP A 37 -1.950 -11.131 2.843 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -4.276 -10.960 1.702 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -3.529 -9.793 0.629 1.00 0.00 H new ATOM 601 N PRO A 38 -0.025 -9.652 2.250 1.00 0.00 N ATOM 602 CA PRO A 38 1.165 -8.896 1.796 1.00 0.00 C ATOM 603 C PRO A 38 1.552 -9.185 0.351 1.00 0.00 C ATOM 604 O PRO A 38 2.172 -8.346 -0.301 1.00 0.00 O ATOM 605 CB PRO A 38 2.272 -9.307 2.766 1.00 0.00 C ATOM 606 CG PRO A 38 1.673 -10.253 3.755 1.00 0.00 C ATOM 607 CD PRO A 38 0.346 -10.720 3.189 1.00 0.00 C ATOM 0 HA PRO A 38 0.971 -7.823 1.804 1.00 0.00 H new ATOM 0 HB2 PRO A 38 3.094 -9.782 2.231 1.00 0.00 H new ATOM 0 HB3 PRO A 38 2.683 -8.433 3.271 1.00 0.00 H new ATOM 0 HG2 PRO A 38 2.337 -11.100 3.926 1.00 0.00 H new ATOM 0 HG3 PRO A 38 1.528 -9.762 4.717 1.00 0.00 H new ATOM 0 HD2 PRO A 38 0.441 -11.682 2.685 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -0.402 -10.843 3.972 1.00 0.00 H new ATOM 615 N SER A 39 1.166 -10.358 -0.147 1.00 0.00 N ATOM 616 CA SER A 39 1.468 -10.731 -1.526 1.00 0.00 C ATOM 617 C SER A 39 0.759 -9.781 -2.481 1.00 0.00 C ATOM 618 O SER A 39 1.135 -9.655 -3.649 1.00 0.00 O ATOM 619 CB SER A 39 1.018 -12.170 -1.794 1.00 0.00 C ATOM 620 OG SER A 39 1.530 -12.598 -3.051 1.00 0.00 O ATOM 0 H SER A 39 0.648 -11.061 0.379 1.00 0.00 H new ATOM 0 HA SER A 39 2.544 -10.664 -1.684 1.00 0.00 H new ATOM 0 HB2 SER A 39 1.374 -12.828 -1.001 1.00 0.00 H new ATOM 0 HB3 SER A 39 -0.070 -12.229 -1.793 1.00 0.00 H new ATOM 0 HG SER A 39 1.244 -13.519 -3.224 1.00 0.00 H new ATOM 626 N GLN A 40 -0.281 -9.129 -1.964 1.00 0.00 N ATOM 627 CA GLN A 40 -1.072 -8.197 -2.748 1.00 0.00 C ATOM 628 C GLN A 40 -0.502 -6.797 -2.707 1.00 0.00 C ATOM 629 O GLN A 40 -1.070 -5.915 -3.322 1.00 0.00 O ATOM 630 CB GLN A 40 -2.516 -8.149 -2.225 1.00 0.00 C ATOM 631 CG GLN A 40 -3.053 -9.564 -2.007 1.00 0.00 C ATOM 632 CD GLN A 40 -2.968 -10.385 -3.292 1.00 0.00 C ATOM 633 OE1 GLN A 40 -3.456 -9.958 -4.339 1.00 0.00 O ATOM 634 NE2 GLN A 40 -2.370 -11.543 -3.273 1.00 0.00 N ATOM 0 H GLN A 40 -0.593 -9.234 -0.998 1.00 0.00 H new ATOM 0 HA GLN A 40 -1.051 -8.555 -3.777 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -2.552 -7.592 -1.289 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -3.149 -7.619 -2.936 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -2.483 -10.056 -1.219 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -4.088 -9.516 -1.670 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -1.967 -11.894 -2.405 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -2.305 -12.098 -4.127 1.00 0.00 H new ATOM 643 N SER A 41 0.606 -6.594 -1.990 1.00 0.00 N ATOM 644 CA SER A 41 1.196 -5.268 -1.847 1.00 0.00 C ATOM 645 C SER A 41 1.128 -4.462 -3.138 1.00 0.00 C ATOM 646 O SER A 41 0.743 -3.300 -3.107 1.00 0.00 O ATOM 647 CB SER A 41 2.666 -5.437 -1.421 1.00 0.00 C ATOM 648 OG SER A 41 3.476 -4.428 -2.021 1.00 0.00 O ATOM 0 H SER A 41 1.110 -7.334 -1.501 1.00 0.00 H new ATOM 0 HA SER A 41 0.629 -4.718 -1.096 1.00 0.00 H new ATOM 0 HB2 SER A 41 2.746 -5.379 -0.335 1.00 0.00 H new ATOM 0 HB3 SER A 41 3.025 -6.423 -1.715 1.00 0.00 H new ATOM 0 HG SER A 41 4.413 -4.714 -2.014 1.00 0.00 H new ATOM 654 N ALA A 42 1.460 -5.079 -4.261 1.00 0.00 N ATOM 655 CA ALA A 42 1.412 -4.388 -5.538 1.00 0.00 C ATOM 656 C ALA A 42 -0.017 -3.980 -5.888 1.00 0.00 C ATOM 657 O ALA A 42 -0.248 -2.916 -6.459 1.00 0.00 O ATOM 658 CB ALA A 42 1.969 -5.297 -6.622 1.00 0.00 C ATOM 0 H ALA A 42 1.764 -6.051 -4.314 1.00 0.00 H new ATOM 0 HA ALA A 42 2.015 -3.482 -5.467 1.00 0.00 H new ATOM 0 HB1 ALA A 42 1.935 -4.782 -7.582 1.00 0.00 H new ATOM 0 HB2 ALA A 42 3.001 -5.555 -6.385 1.00 0.00 H new ATOM 0 HB3 ALA A 42 1.371 -6.207 -6.677 1.00 0.00 H new ATOM 664 N ASN A 43 -0.966 -4.835 -5.521 1.00 0.00 N ATOM 665 CA ASN A 43 -2.369 -4.578 -5.758 1.00 0.00 C ATOM 666 C ASN A 43 -2.845 -3.467 -4.836 1.00 0.00 C ATOM 667 O ASN A 43 -3.607 -2.597 -5.221 1.00 0.00 O ATOM 668 CB ASN A 43 -3.173 -5.851 -5.508 1.00 0.00 C ATOM 669 CG ASN A 43 -4.548 -5.775 -6.169 1.00 0.00 C ATOM 670 OD1 ASN A 43 -5.033 -4.693 -6.505 1.00 0.00 O ATOM 671 ND2 ASN A 43 -5.206 -6.877 -6.378 1.00 0.00 N ATOM 0 H ASN A 43 -0.778 -5.721 -5.053 1.00 0.00 H new ATOM 0 HA ASN A 43 -2.513 -4.267 -6.793 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -2.627 -6.711 -5.896 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -3.290 -6.005 -4.435 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -6.125 -6.846 -6.820 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -4.804 -7.772 -6.100 1.00 0.00 H new ATOM 678 N LEU A 44 -2.346 -3.518 -3.612 1.00 0.00 N ATOM 679 CA LEU A 44 -2.649 -2.538 -2.588 1.00 0.00 C ATOM 680 C LEU A 44 -2.091 -1.231 -3.063 1.00 0.00 C ATOM 681 O LEU A 44 -2.714 -0.185 -2.927 1.00 0.00 O ATOM 682 CB LEU A 44 -2.034 -3.007 -1.260 1.00 0.00 C ATOM 683 CG LEU A 44 -2.456 -4.469 -1.060 1.00 0.00 C ATOM 684 CD1 LEU A 44 -1.987 -5.041 0.257 1.00 0.00 C ATOM 685 CD2 LEU A 44 -3.960 -4.583 -1.164 1.00 0.00 C ATOM 0 H LEU A 44 -1.711 -4.252 -3.300 1.00 0.00 H new ATOM 0 HA LEU A 44 -3.719 -2.419 -2.414 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -0.948 -2.920 -1.286 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -2.384 -2.388 -0.434 1.00 0.00 H new ATOM 0 HG LEU A 44 -1.977 -5.052 -1.847 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -2.315 -6.077 0.341 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -0.899 -5.000 0.304 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -2.408 -4.459 1.077 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -4.257 -5.622 -1.022 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -4.426 -3.964 -0.397 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -4.283 -4.245 -2.149 1.00 0.00 H new ATOM 697 N LEU A 45 -0.938 -1.347 -3.706 1.00 0.00 N ATOM 698 CA LEU A 45 -0.294 -0.212 -4.320 1.00 0.00 C ATOM 699 C LEU A 45 -1.194 0.290 -5.425 1.00 0.00 C ATOM 700 O LEU A 45 -1.381 1.484 -5.615 1.00 0.00 O ATOM 701 CB LEU A 45 1.026 -0.625 -4.998 1.00 0.00 C ATOM 702 CG LEU A 45 2.229 -0.126 -4.237 1.00 0.00 C ATOM 703 CD1 LEU A 45 2.029 1.352 -3.859 1.00 0.00 C ATOM 704 CD2 LEU A 45 2.364 -1.050 -3.031 1.00 0.00 C ATOM 0 H LEU A 45 -0.432 -2.226 -3.812 1.00 0.00 H new ATOM 0 HA LEU A 45 -0.103 0.535 -3.550 1.00 0.00 H new ATOM 0 HB2 LEU A 45 1.070 -1.711 -5.075 1.00 0.00 H new ATOM 0 HB3 LEU A 45 1.051 -0.232 -6.014 1.00 0.00 H new ATOM 0 HG LEU A 45 3.149 -0.152 -4.820 1.00 0.00 H new ATOM 0 HD11 LEU A 45 2.900 1.708 -3.309 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.904 1.945 -4.765 1.00 0.00 H new ATOM 0 HD13 LEU A 45 1.141 1.451 -3.235 1.00 0.00 H new ATOM 0 HD21 LEU A 45 3.222 -0.744 -2.432 1.00 0.00 H new ATOM 0 HD22 LEU A 45 1.459 -0.993 -2.426 1.00 0.00 H new ATOM 0 HD23 LEU A 45 2.508 -2.075 -3.372 1.00 0.00 H new ATOM 716 N ALA A 46 -1.728 -0.687 -6.156 1.00 0.00 N ATOM 717 CA ALA A 46 -2.603 -0.432 -7.285 1.00 0.00 C ATOM 718 C ALA A 46 -3.833 0.301 -6.820 1.00 0.00 C ATOM 719 O ALA A 46 -4.242 1.311 -7.393 1.00 0.00 O ATOM 720 CB ALA A 46 -3.031 -1.763 -7.903 1.00 0.00 C ATOM 0 H ALA A 46 -1.562 -1.677 -5.977 1.00 0.00 H new ATOM 0 HA ALA A 46 -2.071 0.171 -8.021 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -3.689 -1.575 -8.752 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -2.149 -2.308 -8.241 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -3.561 -2.357 -7.158 1.00 0.00 H new ATOM 726 N GLU A 47 -4.383 -0.219 -5.742 1.00 0.00 N ATOM 727 CA GLU A 47 -5.535 0.347 -5.117 1.00 0.00 C ATOM 728 C GLU A 47 -5.183 1.716 -4.587 1.00 0.00 C ATOM 729 O GLU A 47 -6.003 2.633 -4.569 1.00 0.00 O ATOM 730 CB GLU A 47 -5.922 -0.561 -3.974 1.00 0.00 C ATOM 731 CG GLU A 47 -6.581 -1.858 -4.483 1.00 0.00 C ATOM 732 CD GLU A 47 -7.709 -1.558 -5.476 1.00 0.00 C ATOM 733 OE1 GLU A 47 -8.609 -0.811 -5.125 1.00 0.00 O ATOM 734 OE2 GLU A 47 -7.648 -2.076 -6.579 1.00 0.00 O ATOM 0 H GLU A 47 -4.030 -1.056 -5.279 1.00 0.00 H new ATOM 0 HA GLU A 47 -6.360 0.443 -5.823 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -5.037 -0.807 -3.387 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -6.610 -0.038 -3.309 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -5.830 -2.486 -4.962 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -6.977 -2.422 -3.639 1.00 0.00 H new ATOM 741 N ALA A 48 -3.935 1.830 -4.167 1.00 0.00 N ATOM 742 CA ALA A 48 -3.420 3.071 -3.645 1.00 0.00 C ATOM 743 C ALA A 48 -3.336 4.092 -4.752 1.00 0.00 C ATOM 744 O ALA A 48 -3.766 5.231 -4.584 1.00 0.00 O ATOM 745 CB ALA A 48 -2.029 2.849 -3.079 1.00 0.00 C ATOM 0 H ALA A 48 -3.259 1.067 -4.180 1.00 0.00 H new ATOM 0 HA ALA A 48 -4.087 3.429 -2.861 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -1.642 3.789 -2.685 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -2.076 2.112 -2.278 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -1.369 2.487 -3.867 1.00 0.00 H new ATOM 751 N LYS A 49 -2.808 3.663 -5.902 1.00 0.00 N ATOM 752 CA LYS A 49 -2.711 4.550 -7.051 1.00 0.00 C ATOM 753 C LYS A 49 -4.103 4.957 -7.442 1.00 0.00 C ATOM 754 O LYS A 49 -4.353 6.097 -7.797 1.00 0.00 O ATOM 755 CB LYS A 49 -2.047 3.833 -8.215 1.00 0.00 C ATOM 756 CG LYS A 49 -0.536 3.747 -7.962 1.00 0.00 C ATOM 757 CD LYS A 49 -0.062 2.316 -8.188 1.00 0.00 C ATOM 758 CE LYS A 49 1.346 2.146 -7.611 1.00 0.00 C ATOM 759 NZ LYS A 49 1.883 0.810 -7.995 1.00 0.00 N ATOM 0 H LYS A 49 -2.448 2.721 -6.056 1.00 0.00 H new ATOM 0 HA LYS A 49 -2.111 5.424 -6.796 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -2.466 2.833 -8.328 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -2.242 4.367 -9.145 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -0.006 4.426 -8.629 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -0.309 4.060 -6.943 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -0.748 1.615 -7.712 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -0.060 2.087 -9.254 1.00 0.00 H new ATOM 0 HE2 LYS A 49 2.001 2.934 -7.984 1.00 0.00 H new ATOM 0 HE3 LYS A 49 1.319 2.241 -6.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 2.524 0.467 -7.252 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 1.096 0.140 -8.110 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 2.404 0.890 -8.892 1.00 0.00 H new ATOM 773 N LYS A 50 -5.010 3.997 -7.327 1.00 0.00 N ATOM 774 CA LYS A 50 -6.407 4.234 -7.634 1.00 0.00 C ATOM 775 C LYS A 50 -6.985 5.261 -6.675 1.00 0.00 C ATOM 776 O LYS A 50 -7.729 6.152 -7.085 1.00 0.00 O ATOM 777 CB LYS A 50 -7.191 2.918 -7.564 1.00 0.00 C ATOM 778 CG LYS A 50 -6.959 2.106 -8.843 1.00 0.00 C ATOM 779 CD LYS A 50 -7.384 0.654 -8.605 1.00 0.00 C ATOM 780 CE LYS A 50 -8.880 0.593 -8.281 1.00 0.00 C ATOM 781 NZ LYS A 50 -9.356 -0.815 -8.390 1.00 0.00 N ATOM 0 H LYS A 50 -4.800 3.047 -7.023 1.00 0.00 H new ATOM 0 HA LYS A 50 -6.489 4.628 -8.647 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -6.875 2.342 -6.694 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -8.254 3.124 -7.441 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -7.530 2.534 -9.667 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -5.908 2.147 -9.128 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -7.170 0.054 -9.490 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -6.808 0.228 -7.784 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -9.061 0.972 -7.275 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -9.438 1.231 -8.967 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -10.384 -0.847 -8.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -9.136 -1.184 -9.337 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -8.881 -1.399 -7.672 1.00 0.00 H new ATOM 795 N LEU A 51 -6.611 5.147 -5.402 1.00 0.00 N ATOM 796 CA LEU A 51 -7.079 6.100 -4.398 1.00 0.00 C ATOM 797 C LEU A 51 -6.410 7.449 -4.612 1.00 0.00 C ATOM 798 O LEU A 51 -7.060 8.491 -4.565 1.00 0.00 O ATOM 799 CB LEU A 51 -6.833 5.574 -2.974 1.00 0.00 C ATOM 800 CG LEU A 51 -8.183 5.201 -2.323 1.00 0.00 C ATOM 801 CD1 LEU A 51 -9.123 6.421 -2.282 1.00 0.00 C ATOM 802 CD2 LEU A 51 -8.848 4.071 -3.131 1.00 0.00 C ATOM 0 H LEU A 51 -5.995 4.416 -5.045 1.00 0.00 H new ATOM 0 HA LEU A 51 -8.156 6.225 -4.513 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -6.179 4.703 -3.005 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -6.326 6.332 -2.377 1.00 0.00 H new ATOM 0 HG LEU A 51 -7.997 4.868 -1.302 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -10.068 6.137 -1.820 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -8.660 7.218 -1.700 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -9.307 6.773 -3.297 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -9.801 3.807 -2.672 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -9.019 4.407 -4.154 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -8.196 3.198 -3.140 1.00 0.00 H new ATOM 814 N ASN A 52 -5.108 7.408 -4.876 1.00 0.00 N ATOM 815 CA ASN A 52 -4.337 8.617 -5.140 1.00 0.00 C ATOM 816 C ASN A 52 -4.873 9.305 -6.385 1.00 0.00 C ATOM 817 O ASN A 52 -5.087 10.512 -6.397 1.00 0.00 O ATOM 818 CB ASN A 52 -2.886 8.222 -5.357 1.00 0.00 C ATOM 819 CG ASN A 52 -2.059 9.387 -5.885 1.00 0.00 C ATOM 820 OD1 ASN A 52 -1.552 10.183 -5.109 1.00 0.00 O ATOM 821 ND2 ASN A 52 -1.888 9.526 -7.169 1.00 0.00 N ATOM 0 H ASN A 52 -4.563 6.547 -4.913 1.00 0.00 H new ATOM 0 HA ASN A 52 -4.416 9.304 -4.297 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -2.460 7.869 -4.418 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -2.836 7.391 -6.061 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -1.330 10.301 -7.528 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -2.312 8.860 -7.815 1.00 0.00 H new ATOM 828 N ASP A 53 -5.102 8.500 -7.419 1.00 0.00 N ATOM 829 CA ASP A 53 -5.637 8.989 -8.679 1.00 0.00 C ATOM 830 C ASP A 53 -6.998 9.615 -8.437 1.00 0.00 C ATOM 831 O ASP A 53 -7.338 10.658 -9.001 1.00 0.00 O ATOM 832 CB ASP A 53 -5.745 7.828 -9.685 1.00 0.00 C ATOM 833 CG ASP A 53 -4.359 7.372 -10.174 1.00 0.00 C ATOM 834 OD1 ASP A 53 -3.381 8.064 -9.921 1.00 0.00 O ATOM 835 OD2 ASP A 53 -4.296 6.320 -10.788 1.00 0.00 O ATOM 0 H ASP A 53 -4.922 7.496 -7.404 1.00 0.00 H new ATOM 0 HA ASP A 53 -4.970 9.744 -9.095 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -6.261 6.989 -9.219 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -6.348 8.140 -10.538 1.00 0.00 H new ATOM 840 N ALA A 54 -7.750 8.972 -7.557 1.00 0.00 N ATOM 841 CA ALA A 54 -9.065 9.446 -7.176 1.00 0.00 C ATOM 842 C ALA A 54 -8.933 10.733 -6.366 1.00 0.00 C ATOM 843 O ALA A 54 -9.778 11.625 -6.462 1.00 0.00 O ATOM 844 CB ALA A 54 -9.784 8.380 -6.350 1.00 0.00 C ATOM 0 H ALA A 54 -7.465 8.111 -7.090 1.00 0.00 H new ATOM 0 HA ALA A 54 -9.647 9.648 -8.075 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -10.772 8.744 -6.067 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -9.888 7.470 -6.941 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -9.206 8.165 -5.451 1.00 0.00 H new ATOM 850 N GLN A 55 -7.852 10.823 -5.577 1.00 0.00 N ATOM 851 CA GLN A 55 -7.602 12.011 -4.760 1.00 0.00 C ATOM 852 C GLN A 55 -6.795 13.045 -5.541 1.00 0.00 C ATOM 853 O GLN A 55 -6.523 14.142 -5.047 1.00 0.00 O ATOM 854 CB GLN A 55 -6.875 11.617 -3.464 1.00 0.00 C ATOM 855 CG GLN A 55 -7.917 11.432 -2.354 1.00 0.00 C ATOM 856 CD GLN A 55 -7.248 11.427 -0.986 1.00 0.00 C ATOM 857 OE1 GLN A 55 -7.510 12.297 -0.158 1.00 0.00 O ATOM 858 NE2 GLN A 55 -6.395 10.493 -0.700 1.00 0.00 N ATOM 0 H GLN A 55 -7.145 10.093 -5.490 1.00 0.00 H new ATOM 0 HA GLN A 55 -8.559 12.461 -4.498 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -6.312 10.695 -3.612 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -6.157 12.388 -3.184 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -8.653 12.234 -2.402 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -8.455 10.496 -2.505 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -6.179 9.772 -1.388 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -5.940 10.480 0.213 1.00 0.00 H new ATOM 867 N ALA A 56 -6.427 12.684 -6.768 1.00 0.00 N ATOM 868 CA ALA A 56 -5.658 13.573 -7.636 1.00 0.00 C ATOM 869 C ALA A 56 -6.554 14.654 -8.223 1.00 0.00 C ATOM 870 O ALA A 56 -7.713 14.394 -8.558 1.00 0.00 O ATOM 871 CB ALA A 56 -5.004 12.773 -8.769 1.00 0.00 C ATOM 0 H ALA A 56 -6.649 11.780 -7.185 1.00 0.00 H new ATOM 0 HA ALA A 56 -4.881 14.047 -7.037 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -4.434 13.447 -9.408 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -4.336 12.023 -8.346 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -5.776 12.280 -9.359 1.00 0.00 H new