USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 348 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 22 ASN :FLIP amide:sc= -2.3! C(o=-16!,f=-5.9!) USER MOD Set 1.2: A 53 ASN :FLIP amide:sc= -3.58! C(o=-16!,f=-5.9!) USER MOD Set 2.1: A 34 SER OG : rot 53:sc= -1.6! USER MOD Set 2.2: A 41 GLN : amide:sc= -0.243 K(o=-1.8,f=-4.5!) USER MOD Set 3.1: A 29 ASN : amide:sc= -0.37 K(o=-2.1,f=-3) USER MOD Set 3.2: A 33 GLN :FLIP amide:sc= -1.75 F(o=-3.6,f=-2.1) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 ASN : amide:sc= -0.0306 X(o=-0.031,f=-0.27) USER MOD Single : A 19 HIS : no HD1:sc= -3.62 K(o=-3.6,f=-5.5!) USER MOD Single : A 24 ASN : amide:sc= -0.0508 K(o=-0.051,f=-0.66) USER MOD Single : A 27 GLN : amide:sc= -1.14 K(o=-1.1,f=-4.2!) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= -0.768! USER MOD Single : A 44 ASN : amide:sc=-0.000173 X(o=-0.00017,f=0) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 159:sc= -0.0392 (180deg=-0.359) USER MOD ----------------------------------------------------------------- ATOM 181 N GLN A 11 89.135 1.094 1.323 1.00 0.00 N ATOM 182 CA GLN A 11 89.325 1.818 0.069 1.00 0.00 C ATOM 183 C GLN A 11 90.061 3.130 0.295 1.00 0.00 C ATOM 184 O GLN A 11 90.822 3.582 -0.562 1.00 0.00 O ATOM 185 CB GLN A 11 87.977 2.092 -0.598 1.00 0.00 C ATOM 186 CG GLN A 11 88.096 2.628 -2.017 1.00 0.00 C ATOM 187 CD GLN A 11 87.730 4.095 -2.121 1.00 0.00 C ATOM 188 OE1 GLN A 11 88.590 4.947 -2.345 1.00 0.00 O ATOM 189 NE2 GLN A 11 86.447 4.399 -1.961 1.00 0.00 N ATOM 0 HA GLN A 11 89.931 1.192 -0.586 1.00 0.00 H new ATOM 0 HB2 GLN A 11 87.395 1.170 -0.615 1.00 0.00 H new ATOM 0 HB3 GLN A 11 87.421 2.809 0.007 1.00 0.00 H new ATOM 0 HG2 GLN A 11 89.118 2.487 -2.370 1.00 0.00 H new ATOM 0 HG3 GLN A 11 87.449 2.049 -2.675 1.00 0.00 H new ATOM 0 HE21 GLN A 11 85.767 3.661 -1.777 1.00 0.00 H new ATOM 0 HE22 GLN A 11 86.142 5.370 -2.022 1.00 0.00 H new ATOM 198 N ASN A 12 89.837 3.739 1.456 1.00 0.00 N ATOM 199 CA ASN A 12 90.480 5.003 1.781 1.00 0.00 C ATOM 200 C ASN A 12 91.986 4.891 1.596 1.00 0.00 C ATOM 201 O ASN A 12 92.632 5.823 1.113 1.00 0.00 O ATOM 202 CB ASN A 12 90.153 5.415 3.219 1.00 0.00 C ATOM 203 CG ASN A 12 89.487 6.775 3.293 1.00 0.00 C ATOM 204 OD1 ASN A 12 88.586 7.082 2.512 1.00 0.00 O ATOM 205 ND2 ASN A 12 89.930 7.600 4.235 1.00 0.00 N ATOM 0 H ASN A 12 89.218 3.378 2.182 1.00 0.00 H new ATOM 0 HA ASN A 12 90.100 5.769 1.105 1.00 0.00 H new ATOM 0 HB2 ASN A 12 89.499 4.668 3.668 1.00 0.00 H new ATOM 0 HB3 ASN A 12 91.070 5.430 3.807 1.00 0.00 H new ATOM 0 HD21 ASN A 12 89.521 8.529 4.332 1.00 0.00 H new ATOM 0 HD22 ASN A 12 90.679 7.304 4.861 1.00 0.00 H new ATOM 212 N ALA A 13 92.547 3.752 1.990 1.00 0.00 N ATOM 213 CA ALA A 13 93.980 3.541 1.871 1.00 0.00 C ATOM 214 C ALA A 13 94.453 3.781 0.444 1.00 0.00 C ATOM 215 O ALA A 13 95.518 4.352 0.230 1.00 0.00 O ATOM 216 CB ALA A 13 94.347 2.134 2.316 1.00 0.00 C ATOM 0 H ALA A 13 92.033 2.968 2.391 1.00 0.00 H new ATOM 0 HA ALA A 13 94.481 4.259 2.520 1.00 0.00 H new ATOM 0 HB1 ALA A 13 95.423 1.991 2.221 1.00 0.00 H new ATOM 0 HB2 ALA A 13 94.053 1.993 3.356 1.00 0.00 H new ATOM 0 HB3 ALA A 13 93.828 1.408 1.690 1.00 0.00 H new ATOM 222 N PHE A 14 93.675 3.326 -0.533 1.00 0.00 N ATOM 223 CA PHE A 14 94.053 3.478 -1.934 1.00 0.00 C ATOM 224 C PHE A 14 94.324 4.929 -2.294 1.00 0.00 C ATOM 225 O PHE A 14 95.395 5.261 -2.788 1.00 0.00 O ATOM 226 CB PHE A 14 92.934 2.952 -2.825 1.00 0.00 C ATOM 227 CG PHE A 14 93.209 3.115 -4.294 1.00 0.00 C ATOM 228 CD1 PHE A 14 94.181 2.355 -4.923 1.00 0.00 C ATOM 229 CD2 PHE A 14 92.499 4.042 -5.042 1.00 0.00 C ATOM 230 CE1 PHE A 14 94.441 2.516 -6.272 1.00 0.00 C ATOM 231 CE2 PHE A 14 92.755 4.208 -6.389 1.00 0.00 C ATOM 232 CZ PHE A 14 93.727 3.444 -7.005 1.00 0.00 C ATOM 0 H PHE A 14 92.785 2.852 -0.382 1.00 0.00 H new ATOM 0 HA PHE A 14 94.970 2.909 -2.090 1.00 0.00 H new ATOM 0 HB2 PHE A 14 92.774 1.896 -2.609 1.00 0.00 H new ATOM 0 HB3 PHE A 14 92.008 3.472 -2.577 1.00 0.00 H new ATOM 0 HD1 PHE A 14 94.742 1.629 -4.354 1.00 0.00 H new ATOM 0 HD2 PHE A 14 91.737 4.641 -4.566 1.00 0.00 H new ATOM 0 HE1 PHE A 14 95.201 1.917 -6.751 1.00 0.00 H new ATOM 0 HE2 PHE A 14 92.196 4.934 -6.960 1.00 0.00 H new ATOM 0 HZ PHE A 14 93.929 3.572 -8.058 1.00 0.00 H new ATOM 242 N TRP A 15 93.344 5.779 -2.059 1.00 0.00 N ATOM 243 CA TRP A 15 93.478 7.202 -2.375 1.00 0.00 C ATOM 244 C TRP A 15 94.633 7.837 -1.601 1.00 0.00 C ATOM 245 O TRP A 15 95.557 8.390 -2.193 1.00 0.00 O ATOM 246 CB TRP A 15 92.176 7.934 -2.066 1.00 0.00 C ATOM 247 CG TRP A 15 91.618 8.683 -3.238 1.00 0.00 C ATOM 248 CD1 TRP A 15 91.678 8.315 -4.554 1.00 0.00 C ATOM 249 CD2 TRP A 15 90.914 9.930 -3.199 1.00 0.00 C ATOM 250 NE1 TRP A 15 91.050 9.259 -5.334 1.00 0.00 N ATOM 251 CE2 TRP A 15 90.573 10.260 -4.525 1.00 0.00 C ATOM 252 CE3 TRP A 15 90.538 10.800 -2.170 1.00 0.00 C ATOM 253 CZ2 TRP A 15 89.874 11.422 -4.846 1.00 0.00 C ATOM 254 CZ3 TRP A 15 89.846 11.952 -2.490 1.00 0.00 C ATOM 255 CH2 TRP A 15 89.519 12.254 -3.818 1.00 0.00 C ATOM 0 H TRP A 15 92.446 5.518 -1.652 1.00 0.00 H new ATOM 0 HA TRP A 15 93.696 7.290 -3.439 1.00 0.00 H new ATOM 0 HB2 TRP A 15 91.436 7.212 -1.721 1.00 0.00 H new ATOM 0 HB3 TRP A 15 92.347 8.632 -1.247 1.00 0.00 H new ATOM 0 HD1 TRP A 15 92.148 7.417 -4.926 1.00 0.00 H new ATOM 0 HE1 TRP A 15 90.954 9.221 -6.349 1.00 0.00 H new ATOM 0 HE3 TRP A 15 90.785 10.575 -1.143 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 89.621 11.658 -5.869 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 89.552 12.631 -1.703 1.00 0.00 H new ATOM 0 HH2 TRP A 15 88.976 13.162 -4.036 1.00 0.00 H new ATOM 266 N GLU A 16 94.578 7.744 -0.277 1.00 0.00 N ATOM 267 CA GLU A 16 95.625 8.298 0.586 1.00 0.00 C ATOM 268 C GLU A 16 96.999 7.732 0.221 1.00 0.00 C ATOM 269 O GLU A 16 98.028 8.397 0.379 1.00 0.00 O ATOM 270 CB GLU A 16 95.317 8.004 2.055 1.00 0.00 C ATOM 271 CG GLU A 16 96.124 8.853 3.025 1.00 0.00 C ATOM 272 CD GLU A 16 97.477 8.247 3.342 1.00 0.00 C ATOM 273 OE1 GLU A 16 97.531 7.314 4.169 1.00 0.00 O ATOM 274 OE2 GLU A 16 98.484 8.708 2.766 1.00 0.00 O ATOM 0 H GLU A 16 93.817 7.289 0.228 1.00 0.00 H new ATOM 0 HA GLU A 16 95.645 9.377 0.433 1.00 0.00 H new ATOM 0 HB2 GLU A 16 94.255 8.170 2.236 1.00 0.00 H new ATOM 0 HB3 GLU A 16 95.514 6.951 2.256 1.00 0.00 H new ATOM 0 HG2 GLU A 16 96.265 9.847 2.601 1.00 0.00 H new ATOM 0 HG3 GLU A 16 95.560 8.978 3.949 1.00 0.00 H new ATOM 281 N ILE A 17 96.983 6.526 -0.334 1.00 0.00 N ATOM 282 CA ILE A 17 98.202 5.873 -0.792 1.00 0.00 C ATOM 283 C ILE A 17 98.643 6.474 -2.122 1.00 0.00 C ATOM 284 O ILE A 17 99.814 6.786 -2.322 1.00 0.00 O ATOM 285 CB ILE A 17 98.017 4.344 -0.935 1.00 0.00 C ATOM 286 CG1 ILE A 17 98.079 3.677 0.439 1.00 0.00 C ATOM 287 CG2 ILE A 17 99.076 3.746 -1.854 1.00 0.00 C ATOM 288 CD1 ILE A 17 97.426 2.314 0.479 1.00 0.00 C ATOM 0 H ILE A 17 96.134 5.979 -0.478 1.00 0.00 H new ATOM 0 HA ILE A 17 98.973 6.042 -0.040 1.00 0.00 H new ATOM 0 HB ILE A 17 97.039 4.161 -1.380 1.00 0.00 H new ATOM 0 HG12 ILE A 17 99.122 3.580 0.740 1.00 0.00 H new ATOM 0 HG13 ILE A 17 97.595 4.324 1.170 1.00 0.00 H new ATOM 0 HG21 ILE A 17 98.921 2.670 -1.936 1.00 0.00 H new ATOM 0 HG22 ILE A 17 98.999 4.200 -2.842 1.00 0.00 H new ATOM 0 HG23 ILE A 17 100.066 3.940 -1.442 1.00 0.00 H new ATOM 0 HD11 ILE A 17 97.508 1.901 1.484 1.00 0.00 H new ATOM 0 HD12 ILE A 17 96.374 2.407 0.209 1.00 0.00 H new ATOM 0 HD13 ILE A 17 97.925 1.651 -0.228 1.00 0.00 H new ATOM 300 N LEU A 18 97.679 6.614 -3.025 1.00 0.00 N ATOM 301 CA LEU A 18 97.914 7.157 -4.357 1.00 0.00 C ATOM 302 C LEU A 18 98.202 8.646 -4.302 1.00 0.00 C ATOM 303 O LEU A 18 98.931 9.180 -5.139 1.00 0.00 O ATOM 304 CB LEU A 18 96.684 6.909 -5.238 1.00 0.00 C ATOM 305 CG LEU A 18 96.674 5.582 -5.997 1.00 0.00 C ATOM 306 CD1 LEU A 18 97.796 5.535 -7.022 1.00 0.00 C ATOM 307 CD2 LEU A 18 96.777 4.416 -5.029 1.00 0.00 C ATOM 0 H LEU A 18 96.708 6.353 -2.852 1.00 0.00 H new ATOM 0 HA LEU A 18 98.784 6.654 -4.779 1.00 0.00 H new ATOM 0 HB2 LEU A 18 95.794 6.955 -4.610 1.00 0.00 H new ATOM 0 HB3 LEU A 18 96.607 7.721 -5.961 1.00 0.00 H new ATOM 0 HG LEU A 18 95.728 5.501 -6.532 1.00 0.00 H new ATOM 0 HD11 LEU A 18 97.768 4.581 -7.549 1.00 0.00 H new ATOM 0 HD12 LEU A 18 97.670 6.348 -7.737 1.00 0.00 H new ATOM 0 HD13 LEU A 18 98.756 5.642 -6.516 1.00 0.00 H new ATOM 0 HD21 LEU A 18 96.768 3.479 -5.586 1.00 0.00 H new ATOM 0 HD22 LEU A 18 97.706 4.494 -4.463 1.00 0.00 H new ATOM 0 HD23 LEU A 18 95.931 4.438 -4.342 1.00 0.00 H new ATOM 319 N HIS A 19 97.634 9.311 -3.312 1.00 0.00 N ATOM 320 CA HIS A 19 97.840 10.734 -3.153 1.00 0.00 C ATOM 321 C HIS A 19 99.240 10.998 -2.623 1.00 0.00 C ATOM 322 O HIS A 19 100.038 11.669 -3.278 1.00 0.00 O ATOM 323 CB HIS A 19 96.791 11.325 -2.207 1.00 0.00 C ATOM 324 CG HIS A 19 96.584 12.797 -2.388 1.00 0.00 C ATOM 325 ND1 HIS A 19 96.981 13.733 -1.456 1.00 0.00 N ATOM 326 CD2 HIS A 19 96.019 13.495 -3.402 1.00 0.00 C ATOM 327 CE1 HIS A 19 96.668 14.942 -1.889 1.00 0.00 C ATOM 328 NE2 HIS A 19 96.084 14.825 -3.067 1.00 0.00 N ATOM 0 H HIS A 19 97.028 8.887 -2.609 1.00 0.00 H new ATOM 0 HA HIS A 19 97.734 11.215 -4.125 1.00 0.00 H new ATOM 0 HB2 HIS A 19 95.842 10.811 -2.363 1.00 0.00 H new ATOM 0 HB3 HIS A 19 97.093 11.133 -1.177 1.00 0.00 H new ATOM 0 HD2 HIS A 19 95.596 13.082 -4.306 1.00 0.00 H new ATOM 0 HE1 HIS A 19 96.858 15.868 -1.367 1.00 0.00 H new ATOM 0 HE2 HIS A 19 95.737 15.597 -3.636 1.00 0.00 H new ATOM 337 N LEU A 20 99.524 10.462 -1.429 1.00 0.00 N ATOM 338 CA LEU A 20 100.827 10.623 -0.769 1.00 0.00 C ATOM 339 C LEU A 20 101.707 11.700 -1.425 1.00 0.00 C ATOM 340 O LEU A 20 102.824 11.430 -1.886 1.00 0.00 O ATOM 341 CB LEU A 20 101.568 9.286 -0.734 1.00 0.00 C ATOM 342 CG LEU A 20 101.267 8.404 0.481 1.00 0.00 C ATOM 343 CD1 LEU A 20 102.094 7.128 0.433 1.00 0.00 C ATOM 344 CD2 LEU A 20 101.530 9.163 1.775 1.00 0.00 C ATOM 0 H LEU A 20 98.858 9.905 -0.893 1.00 0.00 H new ATOM 0 HA LEU A 20 100.624 10.961 0.247 1.00 0.00 H new ATOM 0 HB2 LEU A 20 101.321 8.728 -1.637 1.00 0.00 H new ATOM 0 HB3 LEU A 20 102.640 9.482 -0.764 1.00 0.00 H new ATOM 0 HG LEU A 20 100.212 8.132 0.453 1.00 0.00 H new ATOM 0 HD11 LEU A 20 101.867 6.514 1.304 1.00 0.00 H new ATOM 0 HD12 LEU A 20 101.855 6.573 -0.474 1.00 0.00 H new ATOM 0 HD13 LEU A 20 103.154 7.381 0.434 1.00 0.00 H new ATOM 0 HD21 LEU A 20 101.310 8.518 2.626 1.00 0.00 H new ATOM 0 HD22 LEU A 20 102.576 9.468 1.812 1.00 0.00 H new ATOM 0 HD23 LEU A 20 100.893 10.046 1.815 1.00 0.00 H new ATOM 356 N PRO A 21 101.237 12.955 -1.453 1.00 0.00 N ATOM 357 CA PRO A 21 102.014 14.043 -2.031 1.00 0.00 C ATOM 358 C PRO A 21 103.275 14.265 -1.219 1.00 0.00 C ATOM 359 O PRO A 21 103.254 15.030 -0.260 1.00 0.00 O ATOM 360 CB PRO A 21 101.082 15.260 -1.939 1.00 0.00 C ATOM 361 CG PRO A 21 99.728 14.702 -1.655 1.00 0.00 C ATOM 362 CD PRO A 21 99.955 13.423 -0.905 1.00 0.00 C ATOM 0 HA PRO A 21 102.332 13.845 -3.054 1.00 0.00 H new ATOM 0 HB2 PRO A 21 101.400 15.940 -1.149 1.00 0.00 H new ATOM 0 HB3 PRO A 21 101.085 15.829 -2.869 1.00 0.00 H new ATOM 0 HG2 PRO A 21 99.135 15.400 -1.065 1.00 0.00 H new ATOM 0 HG3 PRO A 21 99.180 14.520 -2.579 1.00 0.00 H new ATOM 0 HD2 PRO A 21 100.010 13.588 0.171 1.00 0.00 H new ATOM 0 HD3 PRO A 21 99.154 12.704 -1.077 1.00 0.00 H new ATOM 370 N ASN A 22 104.375 13.625 -1.643 1.00 0.00 N ATOM 371 CA ASN A 22 105.694 13.764 -0.972 1.00 0.00 C ATOM 372 C ASN A 22 106.357 12.411 -0.761 1.00 0.00 C ATOM 373 O ASN A 22 107.495 12.332 -0.302 1.00 0.00 O ATOM 374 CB ASN A 22 105.604 14.465 0.394 1.00 0.00 C ATOM 375 CG ASN A 22 104.760 13.708 1.398 1.00 0.00 C ATOM 376 OD1 ASN A 22 105.293 12.607 1.895 1.00 0.00 O flip ATOM 377 ND2 ASN A 22 103.651 14.117 1.740 1.00 0.00 N flip ATOM 0 H ASN A 22 104.386 13.002 -2.450 1.00 0.00 H new ATOM 0 HA ASN A 22 106.290 14.380 -1.645 1.00 0.00 H new ATOM 0 HB2 ASN A 22 106.609 14.593 0.797 1.00 0.00 H new ATOM 0 HB3 ASN A 22 105.186 15.462 0.257 1.00 0.00 H new ATOM 0 HD21 ASN A 22 103.275 14.973 1.332 1.00 0.00 H new ATOM 0 HD22 ASN A 22 103.108 13.600 2.432 1.00 0.00 H new ATOM 384 N LEU A 23 105.652 11.355 -1.109 1.00 0.00 N ATOM 385 CA LEU A 23 106.183 10.016 -0.968 1.00 0.00 C ATOM 386 C LEU A 23 106.600 9.507 -2.326 1.00 0.00 C ATOM 387 O LEU A 23 105.895 9.727 -3.312 1.00 0.00 O ATOM 388 CB LEU A 23 105.129 9.089 -0.362 1.00 0.00 C ATOM 389 CG LEU A 23 105.557 7.627 -0.182 1.00 0.00 C ATOM 390 CD1 LEU A 23 105.465 7.217 1.281 1.00 0.00 C ATOM 391 CD2 LEU A 23 104.701 6.707 -1.047 1.00 0.00 C ATOM 0 H LEU A 23 104.708 11.399 -1.492 1.00 0.00 H new ATOM 0 HA LEU A 23 107.046 10.036 -0.303 1.00 0.00 H new ATOM 0 HB2 LEU A 23 104.838 9.486 0.610 1.00 0.00 H new ATOM 0 HB3 LEU A 23 104.242 9.114 -0.995 1.00 0.00 H new ATOM 0 HG LEU A 23 106.595 7.534 -0.501 1.00 0.00 H new ATOM 0 HD11 LEU A 23 105.773 6.177 1.387 1.00 0.00 H new ATOM 0 HD12 LEU A 23 106.119 7.852 1.879 1.00 0.00 H new ATOM 0 HD13 LEU A 23 104.437 7.328 1.626 1.00 0.00 H new ATOM 0 HD21 LEU A 23 105.020 5.674 -0.906 1.00 0.00 H new ATOM 0 HD22 LEU A 23 103.654 6.806 -0.759 1.00 0.00 H new ATOM 0 HD23 LEU A 23 104.816 6.982 -2.095 1.00 0.00 H new ATOM 403 N ASN A 24 107.721 8.800 -2.390 1.00 0.00 N ATOM 404 CA ASN A 24 108.156 8.247 -3.659 1.00 0.00 C ATOM 405 C ASN A 24 106.979 7.496 -4.250 1.00 0.00 C ATOM 406 O ASN A 24 106.515 6.522 -3.664 1.00 0.00 O ATOM 407 CB ASN A 24 109.346 7.308 -3.461 1.00 0.00 C ATOM 408 CG ASN A 24 110.669 7.986 -3.744 1.00 0.00 C ATOM 409 OD1 ASN A 24 110.792 9.206 -3.633 1.00 0.00 O ATOM 410 ND2 ASN A 24 111.670 7.196 -4.111 1.00 0.00 N ATOM 0 H ASN A 24 108.331 8.601 -1.597 1.00 0.00 H new ATOM 0 HA ASN A 24 108.481 9.042 -4.330 1.00 0.00 H new ATOM 0 HB2 ASN A 24 109.344 6.934 -2.437 1.00 0.00 H new ATOM 0 HB3 ASN A 24 109.236 6.444 -4.116 1.00 0.00 H new ATOM 0 HD21 ASN A 24 112.587 7.595 -4.314 1.00 0.00 H new ATOM 0 HD22 ASN A 24 111.523 6.190 -4.190 1.00 0.00 H new ATOM 417 N GLU A 25 106.459 7.946 -5.382 1.00 0.00 N ATOM 418 CA GLU A 25 105.311 7.290 -5.975 1.00 0.00 C ATOM 419 C GLU A 25 105.600 5.806 -6.233 1.00 0.00 C ATOM 420 O GLU A 25 104.687 4.983 -6.291 1.00 0.00 O ATOM 421 CB GLU A 25 104.898 8.046 -7.234 1.00 0.00 C ATOM 422 CG GLU A 25 105.910 7.950 -8.363 1.00 0.00 C ATOM 423 CD GLU A 25 105.283 7.507 -9.671 1.00 0.00 C ATOM 424 OE1 GLU A 25 104.706 8.364 -10.372 1.00 0.00 O ATOM 425 OE2 GLU A 25 105.370 6.304 -9.993 1.00 0.00 O ATOM 0 H GLU A 25 106.810 8.752 -5.900 1.00 0.00 H new ATOM 0 HA GLU A 25 104.470 7.313 -5.282 1.00 0.00 H new ATOM 0 HB2 GLU A 25 103.940 7.659 -7.582 1.00 0.00 H new ATOM 0 HB3 GLU A 25 104.745 9.096 -6.983 1.00 0.00 H new ATOM 0 HG2 GLU A 25 106.386 8.920 -8.503 1.00 0.00 H new ATOM 0 HG3 GLU A 25 106.695 7.247 -8.084 1.00 0.00 H new ATOM 432 N GLU A 26 106.885 5.466 -6.308 1.00 0.00 N ATOM 433 CA GLU A 26 107.313 4.078 -6.464 1.00 0.00 C ATOM 434 C GLU A 26 106.962 3.321 -5.179 1.00 0.00 C ATOM 435 O GLU A 26 106.628 2.130 -5.191 1.00 0.00 O ATOM 436 CB GLU A 26 108.820 4.007 -6.730 1.00 0.00 C ATOM 437 CG GLU A 26 109.176 3.860 -8.200 1.00 0.00 C ATOM 438 CD GLU A 26 110.674 3.819 -8.437 1.00 0.00 C ATOM 439 OE1 GLU A 26 111.356 4.810 -8.101 1.00 0.00 O ATOM 440 OE2 GLU A 26 111.165 2.796 -8.959 1.00 0.00 O ATOM 0 H GLU A 26 107.652 6.137 -6.263 1.00 0.00 H new ATOM 0 HA GLU A 26 106.804 3.626 -7.315 1.00 0.00 H new ATOM 0 HB2 GLU A 26 109.291 4.909 -6.340 1.00 0.00 H new ATOM 0 HB3 GLU A 26 109.238 3.165 -6.178 1.00 0.00 H new ATOM 0 HG2 GLU A 26 108.725 2.947 -8.589 1.00 0.00 H new ATOM 0 HG3 GLU A 26 108.746 4.691 -8.759 1.00 0.00 H new ATOM 447 N GLN A 27 106.926 4.092 -4.091 1.00 0.00 N ATOM 448 CA GLN A 27 106.497 3.599 -2.794 1.00 0.00 C ATOM 449 C GLN A 27 104.976 3.512 -2.805 1.00 0.00 C ATOM 450 O GLN A 27 104.373 2.599 -2.234 1.00 0.00 O ATOM 451 CB GLN A 27 106.984 4.513 -1.664 1.00 0.00 C ATOM 452 CG GLN A 27 108.060 3.885 -0.795 1.00 0.00 C ATOM 453 CD GLN A 27 107.532 2.751 0.061 1.00 0.00 C ATOM 454 OE1 GLN A 27 106.595 2.051 -0.325 1.00 0.00 O ATOM 455 NE2 GLN A 27 108.132 2.563 1.230 1.00 0.00 N ATOM 0 H GLN A 27 107.195 5.076 -4.091 1.00 0.00 H new ATOM 0 HA GLN A 27 106.928 2.615 -2.611 1.00 0.00 H new ATOM 0 HB2 GLN A 27 107.370 5.436 -2.096 1.00 0.00 H new ATOM 0 HB3 GLN A 27 106.135 4.785 -1.037 1.00 0.00 H new ATOM 0 HG2 GLN A 27 108.863 3.512 -1.431 1.00 0.00 H new ATOM 0 HG3 GLN A 27 108.493 4.650 -0.151 1.00 0.00 H new ATOM 0 HE21 GLN A 27 108.905 3.167 1.510 1.00 0.00 H new ATOM 0 HE22 GLN A 27 107.820 1.814 1.849 1.00 0.00 H new ATOM 464 N ARG A 28 104.373 4.481 -3.501 1.00 0.00 N ATOM 465 CA ARG A 28 102.929 4.561 -3.653 1.00 0.00 C ATOM 466 C ARG A 28 102.407 3.369 -4.433 1.00 0.00 C ATOM 467 O ARG A 28 101.286 2.923 -4.208 1.00 0.00 O ATOM 468 CB ARG A 28 102.534 5.841 -4.393 1.00 0.00 C ATOM 469 CG ARG A 28 102.405 7.064 -3.504 1.00 0.00 C ATOM 470 CD ARG A 28 101.403 8.057 -4.081 1.00 0.00 C ATOM 471 NE ARG A 28 101.862 8.625 -5.348 1.00 0.00 N ATOM 472 CZ ARG A 28 101.489 8.183 -6.548 1.00 0.00 C ATOM 473 NH1 ARG A 28 100.664 7.150 -6.663 1.00 0.00 N ATOM 474 NH2 ARG A 28 101.950 8.775 -7.641 1.00 0.00 N ATOM 0 H ARG A 28 104.879 5.230 -3.973 1.00 0.00 H new ATOM 0 HA ARG A 28 102.492 4.566 -2.654 1.00 0.00 H new ATOM 0 HB2 ARG A 28 103.277 6.044 -5.164 1.00 0.00 H new ATOM 0 HB3 ARG A 28 101.584 5.674 -4.901 1.00 0.00 H new ATOM 0 HG2 ARG A 28 102.088 6.761 -2.506 1.00 0.00 H new ATOM 0 HG3 ARG A 28 103.378 7.544 -3.397 1.00 0.00 H new ATOM 0 HD2 ARG A 28 100.445 7.559 -4.233 1.00 0.00 H new ATOM 0 HD3 ARG A 28 101.234 8.860 -3.364 1.00 0.00 H new ATOM 0 HE ARG A 28 102.510 9.411 -5.310 1.00 0.00 H new ATOM 0 HH11 ARG A 28 100.309 6.686 -5.827 1.00 0.00 H new ATOM 0 HH12 ARG A 28 100.385 6.820 -7.587 1.00 0.00 H new ATOM 0 HH21 ARG A 28 102.588 9.567 -7.562 1.00 0.00 H new ATOM 0 HH22 ARG A 28 101.666 8.439 -8.561 1.00 0.00 H new ATOM 488 N ASN A 29 103.235 2.838 -5.336 1.00 0.00 N ATOM 489 CA ASN A 29 102.859 1.679 -6.133 1.00 0.00 C ATOM 490 C ASN A 29 102.999 0.420 -5.292 1.00 0.00 C ATOM 491 O ASN A 29 102.062 -0.370 -5.177 1.00 0.00 O ATOM 492 CB ASN A 29 103.736 1.590 -7.391 1.00 0.00 C ATOM 493 CG ASN A 29 103.778 0.191 -7.989 1.00 0.00 C ATOM 494 OD1 ASN A 29 104.631 -0.622 -7.632 1.00 0.00 O ATOM 495 ND2 ASN A 29 102.854 -0.096 -8.901 1.00 0.00 N ATOM 0 H ASN A 29 104.170 3.196 -5.530 1.00 0.00 H new ATOM 0 HA ASN A 29 101.821 1.780 -6.450 1.00 0.00 H new ATOM 0 HB2 ASN A 29 103.360 2.288 -8.139 1.00 0.00 H new ATOM 0 HB3 ASN A 29 104.750 1.904 -7.143 1.00 0.00 H new ATOM 0 HD21 ASN A 29 102.834 -1.020 -9.333 1.00 0.00 H new ATOM 0 HD22 ASN A 29 102.165 0.607 -9.168 1.00 0.00 H new ATOM 502 N GLY A 30 104.171 0.249 -4.683 1.00 0.00 N ATOM 503 CA GLY A 30 104.386 -0.909 -3.838 1.00 0.00 C ATOM 504 C GLY A 30 103.301 -1.022 -2.787 1.00 0.00 C ATOM 505 O GLY A 30 102.952 -2.119 -2.347 1.00 0.00 O ATOM 0 H GLY A 30 104.965 0.885 -4.759 1.00 0.00 H new ATOM 0 HA2 GLY A 30 104.401 -1.812 -4.449 1.00 0.00 H new ATOM 0 HA3 GLY A 30 105.360 -0.835 -3.354 1.00 0.00 H new ATOM 509 N PHE A 31 102.762 0.129 -2.394 1.00 0.00 N ATOM 510 CA PHE A 31 101.702 0.186 -1.399 1.00 0.00 C ATOM 511 C PHE A 31 100.380 -0.324 -1.970 1.00 0.00 C ATOM 512 O PHE A 31 99.596 -0.963 -1.266 1.00 0.00 O ATOM 513 CB PHE A 31 101.543 1.620 -0.890 1.00 0.00 C ATOM 514 CG PHE A 31 102.465 1.936 0.249 1.00 0.00 C ATOM 515 CD1 PHE A 31 102.547 1.077 1.326 1.00 0.00 C ATOM 516 CD2 PHE A 31 103.263 3.070 0.237 1.00 0.00 C ATOM 517 CE1 PHE A 31 103.399 1.332 2.373 1.00 0.00 C ATOM 518 CE2 PHE A 31 104.120 3.338 1.289 1.00 0.00 C ATOM 519 CZ PHE A 31 104.189 2.466 2.359 1.00 0.00 C ATOM 0 H PHE A 31 103.047 1.040 -2.754 1.00 0.00 H new ATOM 0 HA PHE A 31 101.978 -0.462 -0.567 1.00 0.00 H new ATOM 0 HB2 PHE A 31 101.732 2.315 -1.708 1.00 0.00 H new ATOM 0 HB3 PHE A 31 100.512 1.776 -0.572 1.00 0.00 H new ATOM 0 HD1 PHE A 31 101.931 0.190 1.346 1.00 0.00 H new ATOM 0 HD2 PHE A 31 103.215 3.750 -0.601 1.00 0.00 H new ATOM 0 HE1 PHE A 31 103.451 0.647 3.206 1.00 0.00 H new ATOM 0 HE2 PHE A 31 104.734 4.227 1.274 1.00 0.00 H new ATOM 0 HZ PHE A 31 104.858 2.670 3.182 1.00 0.00 H new ATOM 529 N ILE A 32 100.137 -0.044 -3.249 1.00 0.00 N ATOM 530 CA ILE A 32 98.903 -0.485 -3.899 1.00 0.00 C ATOM 531 C ILE A 32 98.895 -1.995 -4.080 1.00 0.00 C ATOM 532 O ILE A 32 97.919 -2.657 -3.753 1.00 0.00 O ATOM 533 CB ILE A 32 98.683 0.166 -5.287 1.00 0.00 C ATOM 534 CG1 ILE A 32 99.313 1.560 -5.349 1.00 0.00 C ATOM 535 CG2 ILE A 32 97.193 0.229 -5.602 1.00 0.00 C ATOM 536 CD1 ILE A 32 98.997 2.334 -6.615 1.00 0.00 C ATOM 0 H ILE A 32 100.771 0.481 -3.851 1.00 0.00 H new ATOM 0 HA ILE A 32 98.096 -0.171 -3.237 1.00 0.00 H new ATOM 0 HB ILE A 32 99.175 -0.450 -6.040 1.00 0.00 H new ATOM 0 HG12 ILE A 32 98.973 2.138 -4.490 1.00 0.00 H new ATOM 0 HG13 ILE A 32 100.395 1.461 -5.258 1.00 0.00 H new ATOM 0 HG21 ILE A 32 97.047 0.688 -6.580 1.00 0.00 H new ATOM 0 HG22 ILE A 32 96.780 -0.780 -5.609 1.00 0.00 H new ATOM 0 HG23 ILE A 32 96.685 0.824 -4.842 1.00 0.00 H new ATOM 0 HD11 ILE A 32 99.482 3.309 -6.576 1.00 0.00 H new ATOM 0 HD12 ILE A 32 99.363 1.781 -7.480 1.00 0.00 H new ATOM 0 HD13 ILE A 32 97.919 2.469 -6.700 1.00 0.00 H new ATOM 548 N GLN A 33 99.994 -2.528 -4.599 1.00 0.00 N ATOM 549 CA GLN A 33 100.113 -3.966 -4.830 1.00 0.00 C ATOM 550 C GLN A 33 100.059 -4.745 -3.516 1.00 0.00 C ATOM 551 O GLN A 33 99.298 -5.708 -3.382 1.00 0.00 O ATOM 552 CB GLN A 33 101.417 -4.276 -5.568 1.00 0.00 C ATOM 553 CG GLN A 33 102.659 -3.782 -4.844 1.00 0.00 C ATOM 554 CD GLN A 33 103.914 -3.903 -5.686 1.00 0.00 C ATOM 555 OE1 GLN A 33 104.111 -2.956 -6.595 1.00 0.00 O flip ATOM 556 NE2 GLN A 33 104.699 -4.837 -5.521 1.00 0.00 N flip ATOM 0 H GLN A 33 100.816 -1.988 -4.869 1.00 0.00 H new ATOM 0 HA GLN A 33 99.269 -4.278 -5.445 1.00 0.00 H new ATOM 0 HB2 GLN A 33 101.495 -5.354 -5.712 1.00 0.00 H new ATOM 0 HB3 GLN A 33 101.380 -3.823 -6.559 1.00 0.00 H new ATOM 0 HG2 GLN A 33 102.517 -2.740 -4.558 1.00 0.00 H new ATOM 0 HG3 GLN A 33 102.788 -4.351 -3.923 1.00 0.00 H new ATOM 0 HE21 GLN A 33 104.509 -5.544 -4.810 1.00 0.00 H new ATOM 0 HE22 GLN A 33 105.540 -4.904 -6.095 1.00 0.00 H new ATOM 565 N SER A 34 100.862 -4.320 -2.547 1.00 0.00 N ATOM 566 CA SER A 34 100.900 -4.978 -1.248 1.00 0.00 C ATOM 567 C SER A 34 99.525 -4.954 -0.588 1.00 0.00 C ATOM 568 O SER A 34 99.070 -5.960 -0.044 1.00 0.00 O ATOM 569 CB SER A 34 101.938 -4.305 -0.345 1.00 0.00 C ATOM 570 OG SER A 34 101.642 -4.513 1.026 1.00 0.00 O ATOM 0 H SER A 34 101.494 -3.524 -2.637 1.00 0.00 H new ATOM 0 HA SER A 34 101.187 -6.019 -1.398 1.00 0.00 H new ATOM 0 HB2 SER A 34 102.929 -4.700 -0.569 1.00 0.00 H new ATOM 0 HB3 SER A 34 101.967 -3.236 -0.555 1.00 0.00 H new ATOM 0 HG SER A 34 101.531 -5.472 1.195 1.00 0.00 H new ATOM 576 N LEU A 35 98.855 -3.808 -0.665 1.00 0.00 N ATOM 577 CA LEU A 35 97.516 -3.660 -0.104 1.00 0.00 C ATOM 578 C LEU A 35 96.468 -4.338 -0.985 1.00 0.00 C ATOM 579 O LEU A 35 95.463 -4.835 -0.486 1.00 0.00 O ATOM 580 CB LEU A 35 97.156 -2.181 0.056 1.00 0.00 C ATOM 581 CG LEU A 35 95.684 -1.916 0.388 1.00 0.00 C ATOM 582 CD1 LEU A 35 95.268 -2.724 1.610 1.00 0.00 C ATOM 583 CD2 LEU A 35 95.436 -0.427 0.606 1.00 0.00 C ATOM 0 H LEU A 35 99.219 -2.966 -1.112 1.00 0.00 H new ATOM 0 HA LEU A 35 97.520 -4.141 0.874 1.00 0.00 H new ATOM 0 HB2 LEU A 35 97.776 -1.753 0.844 1.00 0.00 H new ATOM 0 HB3 LEU A 35 97.407 -1.657 -0.867 1.00 0.00 H new ATOM 0 HG LEU A 35 95.074 -2.233 -0.458 1.00 0.00 H new ATOM 0 HD11 LEU A 35 94.220 -2.528 1.837 1.00 0.00 H new ATOM 0 HD12 LEU A 35 95.402 -3.786 1.407 1.00 0.00 H new ATOM 0 HD13 LEU A 35 95.883 -2.437 2.463 1.00 0.00 H new ATOM 0 HD21 LEU A 35 94.384 -0.264 0.840 1.00 0.00 H new ATOM 0 HD22 LEU A 35 96.051 -0.073 1.433 1.00 0.00 H new ATOM 0 HD23 LEU A 35 95.695 0.121 -0.300 1.00 0.00 H new ATOM 595 N LYS A 36 96.694 -4.314 -2.301 1.00 0.00 N ATOM 596 CA LYS A 36 95.747 -4.881 -3.262 1.00 0.00 C ATOM 597 C LYS A 36 95.731 -6.402 -3.279 1.00 0.00 C ATOM 598 O LYS A 36 94.733 -6.992 -3.694 1.00 0.00 O ATOM 599 CB LYS A 36 96.026 -4.370 -4.681 1.00 0.00 C ATOM 600 CG LYS A 36 94.877 -3.570 -5.276 1.00 0.00 C ATOM 601 CD LYS A 36 93.989 -4.440 -6.152 1.00 0.00 C ATOM 602 CE LYS A 36 92.676 -3.747 -6.482 1.00 0.00 C ATOM 603 NZ LYS A 36 91.528 -4.697 -6.472 1.00 0.00 N ATOM 0 H LYS A 36 97.527 -3.907 -2.725 1.00 0.00 H new ATOM 0 HA LYS A 36 94.765 -4.546 -2.927 1.00 0.00 H new ATOM 0 HB2 LYS A 36 96.921 -3.748 -4.665 1.00 0.00 H new ATOM 0 HB3 LYS A 36 96.240 -5.220 -5.329 1.00 0.00 H new ATOM 0 HG2 LYS A 36 94.283 -3.133 -4.474 1.00 0.00 H new ATOM 0 HG3 LYS A 36 95.274 -2.744 -5.865 1.00 0.00 H new ATOM 0 HD2 LYS A 36 94.515 -4.684 -7.075 1.00 0.00 H new ATOM 0 HD3 LYS A 36 93.786 -5.382 -5.643 1.00 0.00 H new ATOM 0 HE2 LYS A 36 92.494 -2.951 -5.760 1.00 0.00 H new ATOM 0 HE3 LYS A 36 92.750 -3.277 -7.463 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 90.652 -4.185 -6.702 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 91.689 -5.443 -7.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 91.441 -5.126 -5.529 1.00 0.00 H new ATOM 617 N ASP A 37 96.793 -7.061 -2.824 1.00 0.00 N ATOM 618 CA ASP A 37 96.800 -8.517 -2.804 1.00 0.00 C ATOM 619 C ASP A 37 96.198 -9.040 -1.501 1.00 0.00 C ATOM 620 O ASP A 37 95.950 -10.237 -1.357 1.00 0.00 O ATOM 621 CB ASP A 37 98.225 -9.046 -2.982 1.00 0.00 C ATOM 622 CG ASP A 37 98.423 -9.727 -4.322 1.00 0.00 C ATOM 623 OD1 ASP A 37 97.995 -10.892 -4.466 1.00 0.00 O ATOM 624 OD2 ASP A 37 99.004 -9.095 -5.229 1.00 0.00 O ATOM 0 H ASP A 37 97.642 -6.620 -2.471 1.00 0.00 H new ATOM 0 HA ASP A 37 96.190 -8.875 -3.633 1.00 0.00 H new ATOM 0 HB2 ASP A 37 98.931 -8.221 -2.889 1.00 0.00 H new ATOM 0 HB3 ASP A 37 98.451 -9.751 -2.182 1.00 0.00 H new ATOM 629 N ASP A 38 95.973 -8.133 -0.551 1.00 0.00 N ATOM 630 CA ASP A 38 95.408 -8.499 0.741 1.00 0.00 C ATOM 631 C ASP A 38 94.749 -7.296 1.410 1.00 0.00 C ATOM 632 O ASP A 38 95.363 -6.238 1.541 1.00 0.00 O ATOM 633 CB ASP A 38 96.497 -9.047 1.660 1.00 0.00 C ATOM 634 CG ASP A 38 95.957 -10.045 2.665 1.00 0.00 C ATOM 635 OD1 ASP A 38 95.401 -11.079 2.237 1.00 0.00 O ATOM 636 OD2 ASP A 38 96.090 -9.793 3.880 1.00 0.00 O ATOM 0 H ASP A 38 96.175 -7.139 -0.655 1.00 0.00 H new ATOM 0 HA ASP A 38 94.653 -9.266 0.568 1.00 0.00 H new ATOM 0 HB2 ASP A 38 97.270 -9.524 1.058 1.00 0.00 H new ATOM 0 HB3 ASP A 38 96.970 -8.221 2.191 1.00 0.00 H new ATOM 641 N PRO A 39 93.493 -7.444 1.857 1.00 0.00 N ATOM 642 CA PRO A 39 92.766 -6.367 2.525 1.00 0.00 C ATOM 643 C PRO A 39 93.158 -6.235 3.993 1.00 0.00 C ATOM 644 O PRO A 39 93.006 -5.173 4.593 1.00 0.00 O ATOM 645 CB PRO A 39 91.311 -6.816 2.406 1.00 0.00 C ATOM 646 CG PRO A 39 91.379 -8.304 2.418 1.00 0.00 C ATOM 647 CD PRO A 39 92.684 -8.675 1.758 1.00 0.00 C ATOM 0 HA PRO A 39 92.970 -5.392 2.084 1.00 0.00 H new ATOM 0 HB2 PRO A 39 90.710 -6.439 3.234 1.00 0.00 H new ATOM 0 HB3 PRO A 39 90.855 -6.447 1.487 1.00 0.00 H new ATOM 0 HG2 PRO A 39 91.337 -8.687 3.438 1.00 0.00 H new ATOM 0 HG3 PRO A 39 90.535 -8.736 1.880 1.00 0.00 H new ATOM 0 HD2 PRO A 39 93.165 -9.511 2.265 1.00 0.00 H new ATOM 0 HD3 PRO A 39 92.536 -8.974 0.720 1.00 0.00 H new ATOM 655 N SER A 40 93.702 -7.313 4.552 1.00 0.00 N ATOM 656 CA SER A 40 94.141 -7.318 5.943 1.00 0.00 C ATOM 657 C SER A 40 95.332 -6.385 6.132 1.00 0.00 C ATOM 658 O SER A 40 95.548 -5.843 7.216 1.00 0.00 O ATOM 659 CB SER A 40 94.505 -8.740 6.377 1.00 0.00 C ATOM 660 OG SER A 40 93.442 -9.346 7.092 1.00 0.00 O ATOM 0 H SER A 40 93.849 -8.195 4.061 1.00 0.00 H new ATOM 0 HA SER A 40 93.322 -6.960 6.566 1.00 0.00 H new ATOM 0 HB2 SER A 40 94.745 -9.340 5.500 1.00 0.00 H new ATOM 0 HB3 SER A 40 95.399 -8.715 7.001 1.00 0.00 H new ATOM 0 HG SER A 40 93.701 -10.254 7.356 1.00 0.00 H new ATOM 666 N GLN A 41 96.097 -6.203 5.062 1.00 0.00 N ATOM 667 CA GLN A 41 97.268 -5.334 5.084 1.00 0.00 C ATOM 668 C GLN A 41 96.866 -3.866 5.233 1.00 0.00 C ATOM 669 O GLN A 41 97.691 -3.019 5.570 1.00 0.00 O ATOM 670 CB GLN A 41 98.067 -5.524 3.792 1.00 0.00 C ATOM 671 CG GLN A 41 98.916 -6.786 3.789 1.00 0.00 C ATOM 672 CD GLN A 41 100.289 -6.571 3.177 1.00 0.00 C ATOM 673 OE1 GLN A 41 100.436 -6.519 1.956 1.00 0.00 O ATOM 674 NE2 GLN A 41 101.304 -6.449 4.025 1.00 0.00 N ATOM 0 H GLN A 41 95.925 -6.650 4.161 1.00 0.00 H new ATOM 0 HA GLN A 41 97.882 -5.605 5.943 1.00 0.00 H new ATOM 0 HB2 GLN A 41 97.378 -5.556 2.948 1.00 0.00 H new ATOM 0 HB3 GLN A 41 98.714 -4.659 3.642 1.00 0.00 H new ATOM 0 HG2 GLN A 41 99.031 -7.143 4.812 1.00 0.00 H new ATOM 0 HG3 GLN A 41 98.395 -7.567 3.236 1.00 0.00 H new ATOM 0 HE21 GLN A 41 101.138 -6.498 5.030 1.00 0.00 H new ATOM 0 HE22 GLN A 41 102.250 -6.306 3.671 1.00 0.00 H new ATOM 683 N SER A 42 95.585 -3.588 4.987 1.00 0.00 N ATOM 684 CA SER A 42 95.021 -2.235 5.080 1.00 0.00 C ATOM 685 C SER A 42 95.769 -1.317 6.055 1.00 0.00 C ATOM 686 O SER A 42 96.398 -0.348 5.634 1.00 0.00 O ATOM 687 CB SER A 42 93.544 -2.320 5.485 1.00 0.00 C ATOM 688 OG SER A 42 93.383 -2.280 6.893 1.00 0.00 O ATOM 0 H SER A 42 94.904 -4.297 4.716 1.00 0.00 H new ATOM 0 HA SER A 42 95.129 -1.788 4.092 1.00 0.00 H new ATOM 0 HB2 SER A 42 92.995 -1.495 5.032 1.00 0.00 H new ATOM 0 HB3 SER A 42 93.112 -3.242 5.095 1.00 0.00 H new ATOM 0 HG SER A 42 92.430 -2.335 7.115 1.00 0.00 H new ATOM 694 N ALA A 43 95.672 -1.595 7.352 1.00 0.00 N ATOM 695 CA ALA A 43 96.315 -0.759 8.364 1.00 0.00 C ATOM 696 C ALA A 43 97.835 -0.782 8.259 1.00 0.00 C ATOM 697 O ALA A 43 98.495 0.230 8.492 1.00 0.00 O ATOM 698 CB ALA A 43 95.881 -1.195 9.755 1.00 0.00 C ATOM 0 H ALA A 43 95.156 -2.391 7.728 1.00 0.00 H new ATOM 0 HA ALA A 43 95.995 0.267 8.184 1.00 0.00 H new ATOM 0 HB1 ALA A 43 96.366 -0.566 10.501 1.00 0.00 H new ATOM 0 HB2 ALA A 43 94.799 -1.098 9.846 1.00 0.00 H new ATOM 0 HB3 ALA A 43 96.167 -2.235 9.916 1.00 0.00 H new ATOM 704 N ASN A 44 98.390 -1.935 7.917 1.00 0.00 N ATOM 705 CA ASN A 44 99.835 -2.068 7.797 1.00 0.00 C ATOM 706 C ASN A 44 100.356 -1.176 6.681 1.00 0.00 C ATOM 707 O ASN A 44 101.419 -0.569 6.793 1.00 0.00 O ATOM 708 CB ASN A 44 100.206 -3.526 7.523 1.00 0.00 C ATOM 709 CG ASN A 44 100.000 -4.411 8.736 1.00 0.00 C ATOM 710 OD1 ASN A 44 100.843 -4.463 9.630 1.00 0.00 O ATOM 711 ND2 ASN A 44 98.874 -5.116 8.771 1.00 0.00 N ATOM 0 H ASN A 44 97.866 -2.787 7.719 1.00 0.00 H new ATOM 0 HA ASN A 44 100.295 -1.757 8.735 1.00 0.00 H new ATOM 0 HB2 ASN A 44 99.604 -3.902 6.696 1.00 0.00 H new ATOM 0 HB3 ASN A 44 101.249 -3.580 7.210 1.00 0.00 H new ATOM 0 HD21 ASN A 44 98.682 -5.731 9.562 1.00 0.00 H new ATOM 0 HD22 ASN A 44 98.202 -5.042 8.007 1.00 0.00 H new ATOM 718 N LEU A 45 99.588 -1.116 5.609 1.00 0.00 N ATOM 719 CA LEU A 45 99.925 -0.320 4.443 1.00 0.00 C ATOM 720 C LEU A 45 99.635 1.161 4.675 1.00 0.00 C ATOM 721 O LEU A 45 100.418 2.030 4.284 1.00 0.00 O ATOM 722 CB LEU A 45 99.123 -0.848 3.250 1.00 0.00 C ATOM 723 CG LEU A 45 99.681 -2.121 2.603 1.00 0.00 C ATOM 724 CD1 LEU A 45 100.609 -1.771 1.458 1.00 0.00 C ATOM 725 CD2 LEU A 45 100.408 -2.981 3.630 1.00 0.00 C ATOM 0 H LEU A 45 98.707 -1.622 5.522 1.00 0.00 H new ATOM 0 HA LEU A 45 100.993 -0.407 4.244 1.00 0.00 H new ATOM 0 HB2 LEU A 45 98.101 -1.043 3.577 1.00 0.00 H new ATOM 0 HB3 LEU A 45 99.072 -0.066 2.492 1.00 0.00 H new ATOM 0 HG LEU A 45 98.842 -2.696 2.210 1.00 0.00 H new ATOM 0 HD11 LEU A 45 100.996 -2.686 1.010 1.00 0.00 H new ATOM 0 HD12 LEU A 45 100.061 -1.203 0.706 1.00 0.00 H new ATOM 0 HD13 LEU A 45 101.439 -1.171 1.832 1.00 0.00 H new ATOM 0 HD21 LEU A 45 100.794 -3.878 3.146 1.00 0.00 H new ATOM 0 HD22 LEU A 45 101.235 -2.415 4.058 1.00 0.00 H new ATOM 0 HD23 LEU A 45 99.715 -3.266 4.422 1.00 0.00 H new ATOM 737 N LEU A 46 98.496 1.438 5.297 1.00 0.00 N ATOM 738 CA LEU A 46 98.075 2.809 5.567 1.00 0.00 C ATOM 739 C LEU A 46 98.920 3.479 6.653 1.00 0.00 C ATOM 740 O LEU A 46 99.140 4.691 6.611 1.00 0.00 O ATOM 741 CB LEU A 46 96.598 2.827 5.972 1.00 0.00 C ATOM 742 CG LEU A 46 95.695 3.683 5.085 1.00 0.00 C ATOM 743 CD1 LEU A 46 94.263 3.666 5.602 1.00 0.00 C ATOM 744 CD2 LEU A 46 96.223 5.106 5.013 1.00 0.00 C ATOM 0 H LEU A 46 97.843 0.727 5.626 1.00 0.00 H new ATOM 0 HA LEU A 46 98.219 3.379 4.649 1.00 0.00 H new ATOM 0 HB2 LEU A 46 96.223 1.804 5.966 1.00 0.00 H new ATOM 0 HB3 LEU A 46 96.522 3.188 6.998 1.00 0.00 H new ATOM 0 HG LEU A 46 95.697 3.262 4.079 1.00 0.00 H new ATOM 0 HD11 LEU A 46 93.636 4.281 4.957 1.00 0.00 H new ATOM 0 HD12 LEU A 46 93.889 2.642 5.603 1.00 0.00 H new ATOM 0 HD13 LEU A 46 94.238 4.062 6.617 1.00 0.00 H new ATOM 0 HD21 LEU A 46 95.570 5.705 4.378 1.00 0.00 H new ATOM 0 HD22 LEU A 46 96.249 5.536 6.014 1.00 0.00 H new ATOM 0 HD23 LEU A 46 97.230 5.100 4.595 1.00 0.00 H new ATOM 756 N ALA A 47 99.388 2.702 7.627 1.00 0.00 N ATOM 757 CA ALA A 47 100.192 3.256 8.712 1.00 0.00 C ATOM 758 C ALA A 47 101.628 3.524 8.277 1.00 0.00 C ATOM 759 O ALA A 47 102.150 4.618 8.484 1.00 0.00 O ATOM 760 CB ALA A 47 100.175 2.318 9.910 1.00 0.00 C ATOM 0 H ALA A 47 99.226 1.697 7.687 1.00 0.00 H new ATOM 0 HA ALA A 47 99.749 4.211 8.993 1.00 0.00 H new ATOM 0 HB1 ALA A 47 100.778 2.742 10.713 1.00 0.00 H new ATOM 0 HB2 ALA A 47 99.150 2.188 10.256 1.00 0.00 H new ATOM 0 HB3 ALA A 47 100.585 1.350 9.620 1.00 0.00 H new ATOM 766 N GLU A 48 102.266 2.526 7.674 1.00 0.00 N ATOM 767 CA GLU A 48 103.644 2.678 7.221 1.00 0.00 C ATOM 768 C GLU A 48 103.732 3.687 6.085 1.00 0.00 C ATOM 769 O GLU A 48 104.680 4.467 6.009 1.00 0.00 O ATOM 770 CB GLU A 48 104.223 1.336 6.770 1.00 0.00 C ATOM 771 CG GLU A 48 103.526 0.746 5.566 1.00 0.00 C ATOM 772 CD GLU A 48 103.757 -0.746 5.432 1.00 0.00 C ATOM 773 OE1 GLU A 48 103.786 -1.437 6.472 1.00 0.00 O ATOM 774 OE2 GLU A 48 103.911 -1.224 4.288 1.00 0.00 O ATOM 0 H GLU A 48 101.855 1.611 7.489 1.00 0.00 H new ATOM 0 HA GLU A 48 104.230 3.045 8.063 1.00 0.00 H new ATOM 0 HB2 GLU A 48 105.280 1.466 6.539 1.00 0.00 H new ATOM 0 HB3 GLU A 48 104.162 0.628 7.597 1.00 0.00 H new ATOM 0 HG2 GLU A 48 102.456 0.939 5.640 1.00 0.00 H new ATOM 0 HG3 GLU A 48 103.879 1.247 4.665 1.00 0.00 H new ATOM 781 N ALA A 49 102.739 3.670 5.202 1.00 0.00 N ATOM 782 CA ALA A 49 102.717 4.591 4.075 1.00 0.00 C ATOM 783 C ALA A 49 102.448 6.018 4.540 1.00 0.00 C ATOM 784 O ALA A 49 103.122 6.961 4.112 1.00 0.00 O ATOM 785 CB ALA A 49 101.675 4.156 3.055 1.00 0.00 C ATOM 0 H ALA A 49 101.944 3.032 5.245 1.00 0.00 H new ATOM 0 HA ALA A 49 103.698 4.571 3.601 1.00 0.00 H new ATOM 0 HB1 ALA A 49 101.671 4.855 2.218 1.00 0.00 H new ATOM 0 HB2 ALA A 49 101.916 3.157 2.692 1.00 0.00 H new ATOM 0 HB3 ALA A 49 100.691 4.144 3.523 1.00 0.00 H new ATOM 791 N LYS A 50 101.471 6.173 5.429 1.00 0.00 N ATOM 792 CA LYS A 50 101.127 7.486 5.954 1.00 0.00 C ATOM 793 C LYS A 50 102.240 8.023 6.847 1.00 0.00 C ATOM 794 O LYS A 50 102.411 9.235 6.978 1.00 0.00 O ATOM 795 CB LYS A 50 99.815 7.421 6.737 1.00 0.00 C ATOM 796 CG LYS A 50 99.315 8.781 7.197 1.00 0.00 C ATOM 797 CD LYS A 50 99.239 9.765 6.039 1.00 0.00 C ATOM 798 CE LYS A 50 98.374 10.967 6.381 1.00 0.00 C ATOM 799 NZ LYS A 50 97.122 10.997 5.574 1.00 0.00 N ATOM 0 H LYS A 50 100.907 5.408 5.798 1.00 0.00 H new ATOM 0 HA LYS A 50 101.003 8.165 5.110 1.00 0.00 H new ATOM 0 HB2 LYS A 50 99.052 6.954 6.114 1.00 0.00 H new ATOM 0 HB3 LYS A 50 99.952 6.780 7.608 1.00 0.00 H new ATOM 0 HG2 LYS A 50 98.330 8.674 7.651 1.00 0.00 H new ATOM 0 HG3 LYS A 50 99.979 9.173 7.967 1.00 0.00 H new ATOM 0 HD2 LYS A 50 100.243 10.101 5.780 1.00 0.00 H new ATOM 0 HD3 LYS A 50 98.834 9.263 5.160 1.00 0.00 H new ATOM 0 HE2 LYS A 50 98.122 10.943 7.441 1.00 0.00 H new ATOM 0 HE3 LYS A 50 98.940 11.883 6.208 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 96.560 11.831 5.837 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 97.362 11.045 4.563 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 96.570 10.135 5.758 1.00 0.00 H new ATOM 813 N LYS A 51 103.012 7.117 7.443 1.00 0.00 N ATOM 814 CA LYS A 51 104.124 7.505 8.298 1.00 0.00 C ATOM 815 C LYS A 51 105.336 7.887 7.457 1.00 0.00 C ATOM 816 O LYS A 51 105.944 8.940 7.656 1.00 0.00 O ATOM 817 CB LYS A 51 104.481 6.366 9.254 1.00 0.00 C ATOM 818 CG LYS A 51 103.430 6.124 10.325 1.00 0.00 C ATOM 819 CD LYS A 51 103.869 6.673 11.672 1.00 0.00 C ATOM 820 CE LYS A 51 103.048 6.084 12.808 1.00 0.00 C ATOM 821 NZ LYS A 51 103.318 4.632 12.994 1.00 0.00 N ATOM 0 H LYS A 51 102.885 6.109 7.348 1.00 0.00 H new ATOM 0 HA LYS A 51 103.822 8.373 8.885 1.00 0.00 H new ATOM 0 HB2 LYS A 51 104.621 5.450 8.680 1.00 0.00 H new ATOM 0 HB3 LYS A 51 105.433 6.590 9.734 1.00 0.00 H new ATOM 0 HG2 LYS A 51 102.492 6.593 10.028 1.00 0.00 H new ATOM 0 HG3 LYS A 51 103.238 5.055 10.412 1.00 0.00 H new ATOM 0 HD2 LYS A 51 104.924 6.450 11.831 1.00 0.00 H new ATOM 0 HD3 LYS A 51 103.769 7.758 11.674 1.00 0.00 H new ATOM 0 HE2 LYS A 51 103.273 6.616 13.732 1.00 0.00 H new ATOM 0 HE3 LYS A 51 101.988 6.233 12.604 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 103.039 4.347 13.955 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 102.771 4.085 12.298 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 104.333 4.447 12.859 1.00 0.00 H new ATOM 835 N LEU A 52 105.682 7.015 6.510 1.00 0.00 N ATOM 836 CA LEU A 52 106.821 7.255 5.632 1.00 0.00 C ATOM 837 C LEU A 52 106.699 8.616 4.963 1.00 0.00 C ATOM 838 O LEU A 52 107.665 9.351 4.866 1.00 0.00 O ATOM 839 CB LEU A 52 106.934 6.159 4.570 1.00 0.00 C ATOM 840 CG LEU A 52 108.367 5.770 4.195 1.00 0.00 C ATOM 841 CD1 LEU A 52 108.805 4.537 4.969 1.00 0.00 C ATOM 842 CD2 LEU A 52 108.485 5.532 2.696 1.00 0.00 C ATOM 0 H LEU A 52 105.190 6.139 6.334 1.00 0.00 H new ATOM 0 HA LEU A 52 107.724 7.239 6.242 1.00 0.00 H new ATOM 0 HB2 LEU A 52 106.414 5.271 4.929 1.00 0.00 H new ATOM 0 HB3 LEU A 52 106.416 6.490 3.670 1.00 0.00 H new ATOM 0 HG LEU A 52 109.027 6.596 4.462 1.00 0.00 H new ATOM 0 HD11 LEU A 52 109.826 4.275 4.690 1.00 0.00 H new ATOM 0 HD12 LEU A 52 108.763 4.745 6.038 1.00 0.00 H new ATOM 0 HD13 LEU A 52 108.140 3.705 4.735 1.00 0.00 H new ATOM 0 HD21 LEU A 52 109.511 5.257 2.451 1.00 0.00 H new ATOM 0 HD22 LEU A 52 107.813 4.726 2.402 1.00 0.00 H new ATOM 0 HD23 LEU A 52 108.216 6.443 2.161 1.00 0.00 H new ATOM 854 N ASN A 53 105.504 8.937 4.493 1.00 0.00 N ATOM 855 CA ASN A 53 105.261 10.213 3.822 1.00 0.00 C ATOM 856 C ASN A 53 105.785 11.396 4.655 1.00 0.00 C ATOM 857 O ASN A 53 106.478 12.273 4.133 1.00 0.00 O ATOM 858 CB ASN A 53 103.752 10.341 3.529 1.00 0.00 C ATOM 859 CG ASN A 53 103.086 11.535 4.195 1.00 0.00 C ATOM 860 OD1 ASN A 53 102.559 12.442 3.380 1.00 0.00 O flip ATOM 861 ND2 ASN A 53 103.035 11.634 5.421 1.00 0.00 N flip ATOM 0 H ASN A 53 104.684 8.334 4.562 1.00 0.00 H new ATOM 0 HA ASN A 53 105.809 10.237 2.880 1.00 0.00 H new ATOM 0 HB2 ASN A 53 103.608 10.413 2.451 1.00 0.00 H new ATOM 0 HB3 ASN A 53 103.251 9.430 3.857 1.00 0.00 H new ATOM 0 HD21 ASN A 53 103.454 10.913 6.009 1.00 0.00 H new ATOM 0 HD22 ASN A 53 102.574 12.437 5.849 1.00 0.00 H new ATOM 868 N ASP A 54 105.482 11.408 5.946 1.00 0.00 N ATOM 869 CA ASP A 54 105.938 12.471 6.837 1.00 0.00 C ATOM 870 C ASP A 54 107.420 12.312 7.182 1.00 0.00 C ATOM 871 O ASP A 54 108.105 13.285 7.495 1.00 0.00 O ATOM 872 CB ASP A 54 105.094 12.496 8.115 1.00 0.00 C ATOM 873 CG ASP A 54 105.298 11.264 8.978 1.00 0.00 C ATOM 874 OD1 ASP A 54 106.456 10.989 9.356 1.00 0.00 O ATOM 875 OD2 ASP A 54 104.299 10.575 9.277 1.00 0.00 O ATOM 0 H ASP A 54 104.919 10.690 6.403 1.00 0.00 H new ATOM 0 HA ASP A 54 105.815 13.420 6.314 1.00 0.00 H new ATOM 0 HB2 ASP A 54 105.345 13.385 8.694 1.00 0.00 H new ATOM 0 HB3 ASP A 54 104.040 12.577 7.848 1.00 0.00 H new ATOM 880 N ALA A 55 107.905 11.078 7.117 1.00 0.00 N ATOM 881 CA ALA A 55 109.304 10.791 7.416 1.00 0.00 C ATOM 882 C ALA A 55 110.223 11.209 6.263 1.00 0.00 C ATOM 883 O ALA A 55 111.275 11.809 6.480 1.00 0.00 O ATOM 884 CB ALA A 55 109.483 9.312 7.730 1.00 0.00 C ATOM 0 H ALA A 55 107.352 10.260 6.860 1.00 0.00 H new ATOM 0 HA ALA A 55 109.586 11.376 8.291 1.00 0.00 H new ATOM 0 HB1 ALA A 55 110.531 9.111 7.951 1.00 0.00 H new ATOM 0 HB2 ALA A 55 108.873 9.047 8.593 1.00 0.00 H new ATOM 0 HB3 ALA A 55 109.173 8.717 6.870 1.00 0.00 H new